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:1a77621fc8bc9ac5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 2.15, "change": -0.1}, "qed": {"source": 0.21, "target": 0.49, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | {
"plogp": {
"source": 2.25,
"target": 2.15,
"change": -0.1
},
"qed": {
"source": 0.21,
"target": 0.49,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | bbbp+drd2+qed |
mumoinstruct:train:853f31479091500c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(c1cccc(OCc2ccccc2)c1)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> OC(c1cccc2ccccc12)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 </SMILES> | {"source_smiles": "OC(c1cccc(OCc2ccccc2)c1)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1", "properties": {"plogp": {"source": 2.19, "target": 1.93, "change": -0.26}, "qed": {"source": 0.31, "target": 0.43, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.42, "target": 0.81, "change": 0.... | bbbp+drd2+qed | OC(c1cccc(OCc2ccccc2)c1)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 | OC(c1cccc2ccccc12)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 | {
"plogp": {
"source": 2.19,
"target": 1.93,
"change": -0.26
},
"qed": {
"source": 0.31,
"target": 0.43,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.42,
"target": 0.81,
"change": 0.39
},
"mutagenici... | 1 | train | seen | OC(c1cccc2ccccc12)C1CN(CCc2ccccc2)CCC1(O)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:f2d9b889483d0a53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1Br </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1Br", "properties": {"plogp": {"source": 1.64, "target": 0.53, "change": -1.11}, "qed": {"source": 0.34, "target": 0.73, "change": 0.39}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.69, "target": 0.97, "change... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1Br | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.64,
"target": 0.53,
"change": -1.11
},
"qed": {
"source": 0.34,
"target": 0.73,
"change": 0.39
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenici... | 0 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:8a0062c8e5a60e8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.01, "change": 0.87}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.3, "target": 0.93, "change": 0.63}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.01,
"change": 0.87
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:892baafed00dd347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.87, "change": 0.21}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.38, "target": 0.72, "change": 0.34}, "bbbp": {"source": 0.36, "target": 0.56, "cha... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.66,
"target": 1.87,
"change": 0.21
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.38,
"target": 0.72,
"change": 0.34
},
"bbbp": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3C(=O)CCc3ccccc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:16c103a198dab10a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1 </SMILES> | {"source_smiles": "CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1OCC", "properties": {"plogp": {"source": -1.34, "target": -2.5, "change": -1.16}, "qed": {"source": 0.5, "target": 0.62, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.6, "target": 0.92, "change": 0.32},... | bbbp+drd2+qed | CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1OCC | CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1 | {
"plogp": {
"source": -1.34,
"target": -2.5,
"change": -1.16
},
"qed": {
"source": 0.5,
"target": 0.62,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.6,
"target": 0.92,
"change": 0.32
},
"mutagenicity":... | 5 | train | seen | CCCN1CCN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:38e17eaa0c30d157 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <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(O)CO)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": -0.87, "target": 0.29, "change": 1.16}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.55, "target": 0.91, ... | bbbp+drd2+qed | CC(C)(C)CC1NC(C(=O)NCCC(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": -0.87,
"target": 0.29,
"change": 1.16
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenici... | 5 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:cefc1f8d1244a6bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4cccc(-c5ccccc5)c4)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4cccc(-c5ccccc5)c4)cc3)cc2)CC1", "properties": {"plogp": {"source": 4.38, "target": 3.79, "change": -0.59}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.69, "target": 0.91, "change": ... | bbbp+drd2+qed | CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4cccc(-c5ccccc5)c4)cc3)cc2)CC1 | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 | {
"plogp": {
"source": 4.38,
"target": 3.79,
"change": -0.59
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4ccc(Br)cc4)c3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0350aa15439f52ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)Nc2ccc(C#N)cc2F)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CC(C)(C)CC1NC(C(=O)NC2CN(CC(F)F)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)Nc2ccc(C#N)cc2F)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": 1.28, "target": -0.06, "change": -1.34}, "qed": {"source": 0.33, "target": 0.45, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.42, "target":... | bbbp+drd2+qed | CC(C)(C)CC1NC(C(=O)Nc2ccc(C#N)cc2F)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CC(C)(C)CC1NC(C(=O)NC2CN(CC(F)F)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | {
"plogp": {
"source": 1.28,
"target": -0.06,
"change": -1.34
},
"qed": {
"source": 0.33,
"target": 0.45,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.42,
"target": 0.87,
"change": 0.45
},
"mutagenic... | 1 | train | seen | CC(C)(C)CC1NC(C(=O)NC2CN(CC(F)F)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:843d3bd88e059e96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -25.95, "change": -7.06}, "qed": {"source": 0.16, "target": 0.6, "change": 0.44}, "drd2": {"source": 0.18, "target": 0.98, "change": 0.8}, "bbbp": {"source": 0.67, "targ... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -18.89,
"target": -25.95,
"change": -7.06
},
"qed": {
"source": 0.16,
"target": 0.6,
"change": 0.44
},
"drd2": {
"source": 0.18,
"target": 0.98,
"change": 0.8
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:66fb161e07b8003c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CN1CCc2cc(Br)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.12, "change": -0.15}, "qed": {"source": 0.15, "target": 0.72, "change": 0.57}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.38, ... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(Br)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.12,
"change": -0.15
},
"qed": {
"source": 0.15,
"target": 0.72,
"change": 0.57
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.38,
"target": 0.98,
"change": 0.6
},
"mutagen... | 4 | train | seen | CN1CCc2cc(Br)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:f4bcbf223c0b743a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 1.47, "target": 1.31, "change": -0.16}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.49, "target": 0.7... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4nc(C)c(C)o4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 1.47,
"target": 1.31,
"change": -0.16
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:98147655dd5772fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+](C)(CC)CCOc1ccccc1C=C(C#N)c1noc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CN1CCN(CCOc2ccccc2C=C(C#N)c2noc3ccccc23)CC1 </SMILES> | {"source_smiles": "CC[N+](C)(CC)CCOc1ccccc1C=C(C#N)c1noc2ccccc12", "properties": {"plogp": {"source": 2.01, "target": 1.58, "change": -0.43}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutag... | bbbp+drd2+qed | CC[N+](C)(CC)CCOc1ccccc1C=C(C#N)c1noc2ccccc12 | CN1CCN(CCOc2ccccc2C=C(C#N)c2noc3ccccc23)CC1 | {
"plogp": {
"source": 2.01,
"target": 1.58,
"change": -0.43
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | CN1CCN(CCOc2ccccc2C=C(C#N)c2noc3ccccc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:36cf5b7a8afecd3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> Oc1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)n1 </SMILES> | {"source_smiles": "Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1", "properties": {"plogp": {"source": 3.05, "target": 1.93, "change": -1.12}, "qed": {"source": 0.5, "target": 0.79, "change": 0.29}, "drd2": {"source": 0.29, "target": 0.56, "change": 0.27}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22},... | bbbp+drd2+qed | Oc1ccc(-c2cc(-c3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1 | Oc1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)n1 | {
"plogp": {
"source": 3.05,
"target": 1.93,
"change": -1.12
},
"qed": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"drd2": {
"source": 0.29,
"target": 0.56,
"change": 0.27
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | Oc1cc(-c2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)n1 | bbbp+drd2+qed |
mumoinstruct:train:0dce7f9e86f5d2f8 | 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(CC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": 0.32, "change": 2.29}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.24, "target": 0.82, "change... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.97,
"target": 0.32,
"change": 2.29
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+qed |
mumoinstruct:train:4f22a7f8aa8a70be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1)Nc1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1)Nc1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": 5.05, "target": 2.41, "change": -2.64}, "qed": {"source": 0.24, "target": 0.48, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.47, "target": 0.8, "cha... | bbbp+drd2+qed | O=C(Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1)Nc1ccc(Cl)c(Cl)c1 | CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 | {
"plogp": {
"source": 5.05,
"target": 2.41,
"change": -2.64
},
"qed": {
"source": 0.24,
"target": 0.48,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.47,
"target": 0.8,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7d0e8c4dfa7c86ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1oc2cc3ncnc(Nc4ccc(O)cc4)c3cc2n1CCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN1CCN(c2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)CC1 </SMILES> | {"source_smiles": "O=c1oc2cc3ncnc(Nc4ccc(O)cc4)c3cc2n1CCCN1CCOCC1", "properties": {"plogp": {"source": 0.92, "target": -0.35, "change": -1.27}, "qed": {"source": 0.46, "target": 0.61, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.5, "target": 0.9, "change": 0.4}, "mutag... | bbbp+drd2+qed | O=c1oc2cc3ncnc(Nc4ccc(O)cc4)c3cc2n1CCCN1CCOCC1 | CN1CCN(c2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)CC1 | {
"plogp": {
"source": 0.92,
"target": -0.35,
"change": -1.27
},
"qed": {
"source": 0.46,
"target": 0.61,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d121f9df37b154d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -19.75, "change": -0.24}, "qed": {"source": 0.4, "target": 0.58, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.89, "change": 0.8}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | {
"plogp": {
"source": -19.51,
"target": -19.75,
"change": -0.24
},
"qed": {
"source": 0.4,
"target": 0.58,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.89,
"change": 0.8
},
"bbbp": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:b8cce8076683c397 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1", "properties": {"plogp": {"source": 1.77, "target": 1.79, "change": 0.02}, "qed": {"source": 0.37, "target": 0.51, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.77, "change": 0.66}, "bbbp": {"source": 0.63, "target": 0.95, "change":... | bbbp+drd2+qed | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccccn1 | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F | {
"plogp": {
"source": 1.77,
"target": 1.79,
"change": 0.02
},
"qed": {
"source": 0.37,
"target": 0.51,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.77,
"change": 0.66
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:e0d0e8bcfd7518c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 </SMILES> | {"source_smiles": "Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1", "properties": {"plogp": {"source": -2.48, "target": -1.79, "change": 0.69}, "qed": {"source": 0.42, "target": 0.71, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.29, "target": 0.73, "ch... | bbbp+drd2+qed | Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | {
"plogp": {
"source": -2.48,
"target": -1.79,
"change": 0.69
},
"qed": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.29,
"target": 0.73,
"change": 0.44
},
"mutagenicity... | 5 | train | seen | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8987cc08657f3712 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.6, "change": 1.13}, "qed": {"source": 0.21, "target": 0.41, "change": 0.2}, "drd2": {"source": 0.2, "target": 0.72, "change": 0.52}, "bbbp": {"source": 0.51, "target": 0.75, "chan... | bbbp+drd2+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 2.47,
"target": 3.6,
"change": 1.13
},
"qed": {
"source": 0.21,
"target": 0.41,
"change": 0.2
},
"drd2": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenicity":... | 4 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(Cl)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:065644252255813e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21", "properties": {"plogp": {"source": 0.47, "target": 0.56, "change": 0.09}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.5, "change": 0.5}, "bbbp": {"source": 0.26, "target": 0.6, "change": 0.34}, "mutag... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 0.47,
"target": 0.56,
"change": 0.09
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.5,
"change": 0.5
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:61f2cae2c78960a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.78, "target": 0.04, "change": 1.82}, "qed": {"source": 0.54, "target": 0.78, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.68, "target": 0.97, "c... | bbbp+drd2+qed | CS(=O)(=O)CC(O)C(=O)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.78,
"target": 0.04,
"change": 1.82
},
"qed": {
"source": 0.54,
"target": 0.78,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenici... | 0 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:94e9ed802dd83b20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.56, "target": -20.5, "change": -0.94}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.81, "change": 0.74}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, ... | bbbp+drd2+qed | CN1CCc2cc(-c3ccc(O)cc3)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.56,
"target": -20.5,
"change": -0.94
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.81,
"change": 0.74
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagen... | 5 | train | seen | CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:06bcf496ef784b0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 </SMILES> | {"source_smiles": "CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1", "properties": {"plogp": {"source": 2.03, "target": 1.09, "change": -0.94}, "qed": {"source": 0.22, "target": 0.34, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.27, "target": ... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 | CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 2.03,
"target": 1.09,
"change": -0.94
},
"qed": {
"source": 0.22,
"target": 0.34,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.27,
"target": 0.52,
"change": 0.25
},
"mutagenici... | 5 | train | seen | CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:21672bd4cf9abd21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1", "properties": {"plogp": {"source": -2.78, "target": -2.12, "change": 0.66}, "qed": {"source": 0.42, "target": 0.7, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.66, "change": 0.63}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "... | bbbp+drd2+qed | C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -2.78,
"target": -2.12,
"change": 0.66
},
"qed": {
"source": 0.42,
"target": 0.7,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.66,
"change": 0.63
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ddf58372a6b3c336 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)OCON=[N+]([O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)OCON=[N+]([O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.16, "target": 1.45, "change": 0.29}, "qed": {"source": 0.12, "target": 0.54, "change": 0.42}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.44, "target": 0.74, "cha... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)OCON=[N+]([O-])N(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.16,
"target": 1.45,
"change": 0.29
},
"qed": {
"source": 0.12,
"target": 0.54,
"change": 0.42
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.44,
"target": 0.74,
"change": 0.3
},
"mutagenicity": ... | 1 | train | seen | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:aa24d6546fc47a04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1", "properties": {"plogp": {"source": 4.71, "target": 2.41, "change": -2.3}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.48, "target": 0.8, "change":... | bbbp+drd2+qed | O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cccc(-c3nc4cc(F)ccc4[nH]3)c2)cc1 | CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 | {
"plogp": {
"source": 4.71,
"target": 2.41,
"change": -2.3
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.48,
"target": 0.8,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e408f384a71864f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.96, "target": -2.02, "change": 0.94}, "qed": {"source": 0.55, "target": 0.82, "change": 0.27}, "drd2": {"source": 0.14, "target": 0.69, "change": 0.55}, "bbbp": {"source": 0.59, "target": 0.93, "change"... | bbbp+drd2+qed | O=C(C1CC(N2CCN(c3ncc(OS(=O)(=O)O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.96,
"target": -2.02,
"change": 0.94
},
"qed": {
"source": 0.55,
"target": 0.82,
"change": 0.27
},
"drd2": {
"source": 0.14,
"target": 0.69,
"change": 0.55
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenic... | 1 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:d29ae8d0e854c112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCC(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.62, "change": 0.96}, "qed": {"source": 0.24, "target": 0.42, "change": 0.18}, "drd2": {"source": 0.38, "target": 0.75, "change": 0.37}, "bbbp": {"source": 0.36, "target": 0.81, "ch... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCC(c2ccccc2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.62,
"change": 0.96
},
"qed": {
"source": 0.24,
"target": 0.42,
"change": 0.18
},
"drd2": {
"source": 0.38,
"target": 0.75,
"change": 0.37
},
"bbbp": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"mutagenicit... | 2 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCC(c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f49af124cd3b6099 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5ccccc5)c4)c3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5ccccc5)c4)c3)[nH]c12", "properties": {"plogp": {"source": 4.07, "target": 2.81, "change": -1.26}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, ... | bbbp+drd2+qed | Cc1cccc2nc(-c3cccc(-c4cccc(CNCc5ccccc5)c4)c3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | {
"plogp": {
"source": 4.07,
"target": 2.81,
"change": -1.26
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:bd67c20cfab532d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(=O)Nc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1", "properties": {"plogp": {"source": 1.95, "target": 2.16, "change": 0.21}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.4, "target": 0.8, "change": 0... | bbbp+drd2+qed | CC(=O)Nc1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.95,
"target": 2.16,
"change": 0.21
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.4,
"target": 0.8,
"change": 0.4
},
"mutagenicity": ... | 2 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+drd2+qed |
mumoinstruct:train:2746f9da8e1b95d0 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response s... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(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": -25.97, "change": 3.06}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+drd2+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.97,
"change": 3.06
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:1e07993e439b30aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCN(c2ccc(N=Cc3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCN(c2ccc(N=Cc3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.12, "target": 0.68, "change": -0.44}, "qed": {"source": 0.35, "target": 0.56, "change": 0.21}, "drd2": {"source": 0.14, "target": 0.52, "change": 0.38}, "bbbp": {"source": 0.62, "target": 0.85, "chang... | bbbp+drd2+qed | OC(CN1CCN(c2ccc(N=Cc3ccc(F)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.12,
"target": 0.68,
"change": -0.44
},
"qed": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"drd2": {
"source": 0.14,
"target": 0.52,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenici... | 0 | train | seen | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:7a0f75f52e9b3234 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccn2c(C3CCC(C(=O)Nc4ccccc4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Nc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 </SMILES> | {"source_smiles": "Nc1nccn2c(C3CCC(C(=O)Nc4ccccc4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12", "properties": {"plogp": {"source": 3.64, "target": 2.92, "change": -0.72}, "qed": {"source": 0.26, "target": 0.39, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.75, "change": 0.73}, "bbbp": {"source": 0.65, "target": 0.93, "cha... | bbbp+drd2+qed | Nc1nccn2c(C3CCC(C(=O)Nc4ccccc4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 | Nc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 | {
"plogp": {
"source": 3.64,
"target": 2.92,
"change": -0.72
},
"qed": {
"source": 0.26,
"target": 0.39,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.75,
"change": 0.73
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenici... | 5 | train | seen | Nc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12 | bbbp+drd2+qed |
mumoinstruct:train:db307d7919fb63ec | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.03, "change": 0.45}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.25, "target": 0.86, "change": 0.61}, "bbbp": {"source": 0.71, "target": 0.95, "... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.03,
"change": 0.45
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.25,
"target": 0.86,
"change": 0.61
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:80e12658d1bec7b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)ccc2OC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)ccc2OC)cc1", "properties": {"plogp": {"source": 4.18, "target": 4.15, "change": -0.03}, "qed": {"source": 0.28, "target": 0.49, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.53, "target": 0.81, "ch... | bbbp+drd2+qed | COc1ccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3)ccc2OC)cc1 | CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1 | {
"plogp": {
"source": 4.18,
"target": 4.15,
"change": -0.03
},
"qed": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenici... | 2 | train | seen | CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dbbb8062e5bcc55c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 2.87, "target": 1.96, "change": -0.91}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.12, "target": 0.43, "change": 0.31}, "bbbp": {"source": 0.55, "target": 0.86, "change": 0.31}, "... | bbbp+drd2+qed | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1 | {
"plogp": {
"source": 2.87,
"target": 1.96,
"change": -0.91
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.12,
"target": 0.43,
"change": 0.31
},
"bbbp": {
"source": 0.55,
"target": 0.86,
"change": 0.31
},
"mutagenici... | 2 | train | seen | N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d2806a92095e221e | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <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... | bbbp+drd2+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... | 0 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:45c7f1ca479c40b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.42, "target": 1.63, "change": 0.21}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.31, "change": 0.25}, "bbbp": {"source": 0.39, "target": 0.69, "change"... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.42,
"target": 1.63,
"change": 0.21
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.31,
"change": 0.25
},
"bbbp": {
"source": 0.39,
"target": 0.69,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(O)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:2517027ef7f0e566 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.19, "change": 0.61}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.25, "target": 0.86, "change": 0.61}, "bbbp": {"source": 0.71, "target": 0.91, "... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": 0.58,
"target": 1.19,
"change": 0.61
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.25,
"target": 0.86,
"change": 0.61
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc2c(c1)OCO2 | bbbp+drd2+qed |
mumoinstruct:train:8e96e9a7636c85e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C#N)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C#N)cc5)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": 0.52, "target": 0.58, "change": 0.06}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.22, "target": 0.51, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.71, "... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(C#N)cc5)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": 0.52,
"target": 0.58,
"change": 0.06
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:a0d8eb0752b689a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(F)cc1", "properties": {"plogp": {"source": 1.48, "target": 0.95, "change": -0.53}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.2, "target":... | bbbp+drd2+qed | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccc(F)cc1 | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1 | {
"plogp": {
"source": 1.48,
"target": 0.95,
"change": -0.53
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.2,
"target": 0.44,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:67e908832db8facc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3cc4ccccc4nc3-c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3cc4ccccc4nc3-c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 4.35, "target": 2.12, "change": -2.23}, "qed": {"source": 0.26, "target": 0.8, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.78, "target": 0.99, "change":... | bbbp+drd2+qed | Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3cc4ccccc4nc3-c3ccccc3)cc2)CC1 | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 4.35,
"target": 2.12,
"change": -2.23
},
"qed": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6a3ef64282c6c1c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.4, "target": -0.23, "change": -0.63}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.53, "target": 0.74, "change": 0... | bbbp+drd2+qed | O=C(c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1 | CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 | {
"plogp": {
"source": 0.4,
"target": -0.23,
"change": -0.63
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"mutagenici... | 2 | train | seen | CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d48c8d1d8a8a27c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1cnc(S)n1C1COc2cc(Cc3ccccc3)c(O)cc2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> NCCc1cnc(S)n1C1COc2c(O)cccc2C1 </SMILES> | {"source_smiles": "NCCc1cnc(S)n1C1COc2cc(Cc3ccccc3)c(O)cc2C1", "properties": {"plogp": {"source": 0.18, "target": -1.19, "change": -1.37}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.49, "target": 0.7, "change": 0.21}, "mutagenic... | bbbp+drd2+qed | NCCc1cnc(S)n1C1COc2cc(Cc3ccccc3)c(O)cc2C1 | NCCc1cnc(S)n1C1COc2c(O)cccc2C1 | {
"plogp": {
"source": 0.18,
"target": -1.19,
"change": -1.37
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | NCCc1cnc(S)n1C1COc2c(O)cccc2C1 | bbbp+drd2+qed |
mumoinstruct:train:ccf692e25429978d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.71, "target": 1.62, "change": -2.09}, "qed": {"source": 0.16, "target": 0.7, "change": 0.54}, "drd2": {"source": 0.12, "target": 0.85, "change": 0.73}, "bbbp": {"source": 0.71, "target": 0.98, "chan... | bbbp+drd2+qed | O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.71,
"target": 1.62,
"change": -2.09
},
"qed": {
"source": 0.16,
"target": 0.7,
"change": 0.54
},
"drd2": {
"source": 0.12,
"target": 0.85,
"change": 0.73
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:68f7af2965f33209 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Br)cc1 </SMILES> | {"source_smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 4.79, "target": 4.18, "change": -0.61}, "qed": {"source": 0.21, "target": 0.33, "change": 0.12}, "drd2": {"source": 0.11, "target": 0.65, "change": 0.54}, "bbbp": {"source": 0.73, "target": 0.95, "change":... | bbbp+drd2+qed | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Br)cc1 | {
"plogp": {
"source": 4.79,
"target": 4.18,
"change": -0.61
},
"qed": {
"source": 0.21,
"target": 0.33,
"change": 0.12
},
"drd2": {
"source": 0.11,
"target": 0.65,
"change": 0.54
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenici... | 1 | train | seen | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Br)cc1 | bbbp+drd2+qed |
mumoinstruct:train:5b807091a94e7b71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O </SMILES> | {"source_smiles": "COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2", "properties": {"plogp": {"source": 1.78, "target": 0.5, "change": -1.28}, "qed": {"source": 0.2, "target": 0.81, "change": 0.61}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.12, "target": 0.63, "c... | bbbp+drd2+qed | COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3OC)cc1)NCC2 | COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O | {
"plogp": {
"source": 1.78,
"target": 0.5,
"change": -1.28
},
"qed": {
"source": 0.2,
"target": 0.81,
"change": 0.61
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.12,
"target": 0.63,
"change": 0.51
},
"mutagenicity... | 1 | train | seen | COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O | bbbp+drd2+qed |
mumoinstruct:train:45782b8cad3d3e38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC </SMILES> | {"source_smiles": "COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C", "properties": {"plogp": {"source": 0.75, "target": 1.37, "change": 0.62}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.12, "target": 0.43, "change": 0.31}... | bbbp+drd2+qed | COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C | COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC | {
"plogp": {
"source": 0.75,
"target": 1.37,
"change": 0.62
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.12,
"target": 0.43,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | COc1ccc(CCNCC(O)COc2ccc(Cl)cc2)cc1OC | bbbp+drd2+qed |
mumoinstruct:train:4bc83dcde2315ef1 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -19.51, "change": 2.44}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.56, "target": 0.82, "... | bbbp+drd2+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.95,
"target": -19.51,
"change": 2.44
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagen... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:b7d70daadb0ec654 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -20.51, "change": 0.89}, "qed": {"source": 0.29, "target": 0.59, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.62, "target": 0.91, "... | bbbp+drd2+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.4,
"target": -20.51,
"change": 0.89
},
"qed": {
"source": 0.29,
"target": 0.59,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 4 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:019538e69aebee9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(NC(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(NC(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1", "properties": {"plogp": {"source": 1.97, "target": 1.92, "change": -0.05}, "qed": {"source": 0.21, "target": 0.54, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.24... | bbbp+drd2+qed | CC(C)Nc1nc(NC(C)C)nc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)n1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 | {
"plogp": {
"source": 1.97,
"target": 1.92,
"change": -0.05
},
"qed": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.24,
"target": 0.59,
"change": 0.35
},
"mutagenici... | 2 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a3ca202a2f0795fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1", "properties": {"plogp": {"source": -0.41, "target": 0.08, "change": 0.49}, "qed": {"source": 0.33, "target": 0.58, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.35, "target": 0... | bbbp+drd2+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.41,
"target": 0.08,
"change": 0.49
},
"qed": {
"source": 0.33,
"target": 0.58,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | Nc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:ffe0afe4eb228455 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1", "properties": {"plogp": {"source": 1.96, "target": 1.85, "change": -0.11}, "qed": {"source": 0.37, "target": 0.59, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33}, ... | bbbp+drd2+qed | Cc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.96,
"target": 1.85,
"change": -0.11
},
"qed": {
"source": 0.37,
"target": 0.59,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:de3ab906471e892c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1", "properties": {"plogp": {"source": 2.07, "target": 2.31, "change": 0.24}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.05, "target": 0.66, "change": 0.61}, "bbbp": {"source": 0.42, "target": 0.88, "cha... | bbbp+drd2+qed | O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1cnc(N2CCNCC2)nc1)C1CC1 | CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.07,
"target": 2.31,
"change": 0.24
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.05,
"target": 0.66,
"change": 0.61
},
"bbbp": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"mutagenicit... | 0 | train | seen | CN1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d4990b7a4aa19de3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1", "properties": {"plogp": {"source": 1.06, "target": 0.44, "change": -0.62}, "qed": {"source": 0.25, "target": 0.46, "change": 0.21}, "drd2": {"source": 0.3, "target": 0.66, "change": 0.36}, "bbbp": {"source": 0.45, "target": 0.76, "ch... | bbbp+drd2+qed | O=C(Nc1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": 1.06,
"target": 0.44,
"change": -0.62
},
"qed": {
"source": 0.25,
"target": 0.46,
"change": 0.21
},
"drd2": {
"source": 0.3,
"target": 0.66,
"change": 0.36
},
"bbbp": {
"source": 0.45,
"target": 0.76,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:802cef38aed14b55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21", "properties": {"plogp": {"source": -2.33, "target": -0.6, "change": 1.73}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.56, "target": 0.9... | bbbp+drd2+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.33,
"target": -0.6,
"change": 1.73
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | bbbp+drd2+qed |
mumoinstruct:train:7885ebcbb91d844f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)CC21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccccc4c3=O)CC21 </SMILES> | {"source_smiles": "COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)CC21", "properties": {"plogp": {"source": 0.15, "target": -0.02, "change": -0.17}, "qed": {"source": 0.49, "target": 0.74, "change": 0.25}, "drd2": {"source": 0.19, "target": 0.54, "change": 0.35}, "bbbp": {"source": 0.76, "target": 0.97, "chang... | bbbp+drd2+qed | COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5cc(C#N)ccc54)c3=O)CC21 | COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccccc4c3=O)CC21 | {
"plogp": {
"source": 0.15,
"target": -0.02,
"change": -0.17
},
"qed": {
"source": 0.49,
"target": 0.74,
"change": 0.25
},
"drd2": {
"source": 0.19,
"target": 0.54,
"change": 0.35
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenic... | 4 | train | seen | COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccccc4c3=O)CC21 | bbbp+drd2+qed |
mumoinstruct:train:63f52796d576a244 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC=C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sh... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC=C)C4O5", "properties": {"plogp": {"source": -28.39, "target": -27.66, "change": 0.73}, "qed": {"source": 0.28, "target": 0.8, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0... | bbbp+drd2+qed | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC=C)C4O5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 | {
"plogp": {
"source": -28.39,
"target": -27.66,
"change": 0.73
},
"qed": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutageni... | 5 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:c02cbed4f86c3452 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Sc4nccn4C)c(C)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4nccn4C)c(C)c3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.28, "target": 2.8, "change": 0.52}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.48, "target": 0.81, "change": 0... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4nccn4C)c(C)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.28,
"target": 2.8,
"change": 0.52
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:285a3cc4b6166bba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(OCCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2C)ccc2c(=O)cc(-c3ccccc3)oc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> Cc1c(OCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12 </SMILES> | {"source_smiles": "Cc1c(OCCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2C)ccc2c(=O)cc(-c3ccccc3)oc12", "properties": {"plogp": {"source": 4.35, "target": 2.14, "change": -2.21}, "qed": {"source": 0.18, "target": 0.64, "change": 0.46}, "drd2": {"source": 0.02, "target": 0.98, "change": 0.96}, "bbbp": {"source": 0.17, "target": 0.82, ... | bbbp+drd2+qed | Cc1c(OCCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2C)ccc2c(=O)cc(-c3ccccc3)oc12 | Cc1c(OCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12 | {
"plogp": {
"source": 4.35,
"target": 2.14,
"change": -2.21
},
"qed": {
"source": 0.18,
"target": 0.64,
"change": 0.46
},
"drd2": {
"source": 0.02,
"target": 0.98,
"change": 0.96
},
"bbbp": {
"source": 0.17,
"target": 0.82,
"change": 0.65
},
"mutagenici... | 2 | train | seen | Cc1c(OCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12 | bbbp+drd2+qed |
mumoinstruct:train:fe00e36ed3bc1900 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.54, "target": 2.8, "change": 0.26}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.51, "target": 0.82, "change": 0.31}, ... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccco4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.54,
"target": 2.8,
"change": 0.26
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:6005d708d23fd744 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.5, "change": -0.53}, "qed": {"source": 0.15, "target": 0.73, "change": 0.58}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.38, "... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.5,
"change": -0.53
},
"qed": {
"source": 0.15,
"target": 0.73,
"change": 0.58
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.38,
"target": 0.98,
"change": 0.6
},
"mutageni... | 5 | train | seen | CN1CCc2cc(F)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:c383df0534cf610a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccccc1-c1ccccc1C(=O)NCCc1c[nH]c2ccc(O)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CC(=O)NCCc1c[nH]c2ccc(O)cc12 </SMILES> | {"source_smiles": "O=C(O)c1ccccc1-c1ccccc1C(=O)NCCc1c[nH]c2ccc(O)cc12", "properties": {"plogp": {"source": 2.48, "target": 0.73, "change": -1.75}, "qed": {"source": 0.39, "target": 0.73, "change": 0.34}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.21, "target": 0.73, "change": 0.52}, ... | bbbp+drd2+qed | O=C(O)c1ccccc1-c1ccccc1C(=O)NCCc1c[nH]c2ccc(O)cc12 | CC(=O)NCCc1c[nH]c2ccc(O)cc12 | {
"plogp": {
"source": 2.48,
"target": 0.73,
"change": -1.75
},
"qed": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.21,
"target": 0.73,
"change": 0.52
},
"mutagenici... | 2 | train | seen | CC(=O)NCCc1c[nH]c2ccc(O)cc12 | bbbp+drd2+qed |
mumoinstruct:train:8e4a62e16df4c093 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1", "properties": {"plogp": {"source": -18.4, "target": -19.5, "change": -1.1}, "qed": {"source": 0.27, "target": 0.48, "change": 0.21}, "drd2": {"source": 0.13, "target": 0.94, "change": 0.81}, "bbbp": {"source": 0.66, "targ... | bbbp+drd2+qed | COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.4,
"target": -19.5,
"change": -1.1
},
"qed": {
"source": 0.27,
"target": 0.48,
"change": 0.21
},
"drd2": {
"source": 0.13,
"target": 0.94,
"change": 0.81
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenic... | 0 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:43e620f1758dbeef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(F)c2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC", "properties": {"plogp": {"source": 3.92, "target": 3.64, "change": -0.28}, "qed": {"source": 0.25, "target": 0.37, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.47, "target": 0.84, "change": 0.37}... | bbbp+drd2+qed | CCOc1ccc(Cn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1OCC | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(F)c2)cc1 | {
"plogp": {
"source": 3.92,
"target": 3.64,
"change": -0.28
},
"qed": {
"source": 0.25,
"target": 0.37,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"mutagenici... | 4 | train | seen | CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2cccc(F)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:23b790c64cb15311 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "CNC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.77, "target": 3.21, "change": 0.44}, "qed": {"source": 0.35, "target": 0.48, "change": 0.13}, "drd2": {"source": 0.4, "target": 0.89, "change": 0.49}, "bbbp": {"source": 0.59, "target": 0.88, "change":... | bbbp+drd2+qed | CNC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | {
"plogp": {
"source": 2.77,
"target": 3.21,
"change": 0.44
},
"qed": {
"source": 0.35,
"target": 0.48,
"change": 0.13
},
"drd2": {
"source": 0.4,
"target": 0.89,
"change": 0.49
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f82e0a018958a004 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1", "properties": {"plogp": {"source": -18.4, "target": -19.21, "change": -0.81}, "qed": {"source": 0.27, "target": 0.41, "change": 0.14}, "drd2": {"source": 0.13, "target": 0.82, "change": 0.69}, "bbbp": {"source": 0.66, "ta... | bbbp+drd2+qed | COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)CC2(O)C3Cc5ccc(O)c6c5C2(CCN3CC2CC2)C4O6)cc1 | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.4,
"target": -19.21,
"change": -0.81
},
"qed": {
"source": 0.27,
"target": 0.41,
"change": 0.14
},
"drd2": {
"source": 0.13,
"target": 0.82,
"change": 0.69
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutageni... | 2 | train | seen | O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:34a479ac97cbe945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccs1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2", "properties": {"plogp": {"source": -2.18, "target": -2.1, "change": 0.08}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.73, "target": 0.96, "change": 0... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccs1)CC2 | {
"plogp": {
"source": -2.18,
"target": -2.1,
"change": 0.08
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenici... | 1 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cccs1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:8e169f3f989f55fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 2.84, "change": 0.84}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.23, "target": 0.78, "change": 0.55}, "bbbp": {"source": 0.52, "target":... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 2.84,
"change": 0.84
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.23,
"target": 0.78,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity":... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5nccs5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:bf9d4f2e1e2ab92e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)Oc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)Oc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 3.95, "target": 1.45, "change": -2.5}, "qed": {"source": 0.21, "target": 0.54, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.32, "target": 0.74, "change"... | bbbp+drd2+qed | COc1ccc2c(c1)c(CC(=O)Oc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 3.95,
"target": 1.45,
"change": -2.5
},
"qed": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.32,
"target": 0.74,
"change": 0.42
},
"mutagenicit... | 2 | train | seen | COc1ccc2c(c1)c(CC(=O)OCCN1CCNCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:48cb269c3829bb1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> C=C(CNC1COc2ccccc2SC1)CSc1ccccc1OC </SMILES> | {"source_smiles": "COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1", "properties": {"plogp": {"source": -1.86, "target": -2.13, "change": -0.27}, "qed": {"source": 0.33, "target": 0.57, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.53, "target": 0.93, "change": 0.4}, "mu... | bbbp+drd2+qed | COc1ccccc1SCC(CNC1COc2ccccc2SC1)OC(=O)c1ccccc1 | C=C(CNC1COc2ccccc2SC1)CSc1ccccc1OC | {
"plogp": {
"source": -1.86,
"target": -2.13,
"change": -0.27
},
"qed": {
"source": 0.33,
"target": 0.57,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenic... | 1 | train | seen | C=C(CNC1COc2ccccc2SC1)CSc1ccccc1OC | bbbp+drd2+qed |
mumoinstruct:train:3ebd69a80b53d6e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1", "properties": {"plogp": {"source": 2.53, "target": 2.5, "change": -0.03}, "qed": {"source": 0.19, "target": 0.36, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.42, "change": 0.39}, "bbbp": {"source": 0.28, "target": 0.62... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.53,
"target": 2.5,
"change": -0.03
},
"qed": {
"source": 0.19,
"target": 0.36,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.42,
"change": 0.39
},
"bbbp": {
"source": 0.28,
"target": 0.62,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:d03b4d5f4e8915d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)c1", "properties": {"plogp": {"source": 4.39, "target": 2.82, "change": -1.57}, "qed": {"source": 0.24, "target": 0.41, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.51, "target": 0.85, ... | bbbp+drd2+qed | N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)c1 | CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)CC1 | {
"plogp": {
"source": 4.39,
"target": 2.82,
"change": -1.57
},
"qed": {
"source": 0.24,
"target": 0.41,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)c3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:bf086e70a23ae76b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 2.43, "target": 2.02, "change": -0.41}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.27, "target": 0.54, "change": 0.27}... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(OCc2ccccc2)cc1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl | {
"plogp": {
"source": 2.43,
"target": 2.02,
"change": -0.41
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl | bbbp+drd2+qed |
mumoinstruct:train:d77dba8550ce9adf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1", "properties": {"plogp": {"source": 2.53, "target": 0.87, "change": -1.66}, "qed": {"source": 0.21, "target": 0.44, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.8,... | bbbp+drd2+qed | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc(Oc2ccccc2)nc1 | CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | {
"plogp": {
"source": 2.53,
"target": 0.87,
"change": -1.66
},
"qed": {
"source": 0.21,
"target": 0.44,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0b31b16b6851bd95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1", "properties": {"plogp": {"source": 2.89, "target": 2.88, "change": -0.01}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.32, "target": 0.93, "change"... | bbbp+drd2+qed | Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1 | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.89,
"target": 2.88,
"change": -0.01
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.32,
"target": 0.93,
"change": 0.61
},
"mutagenici... | 1 | train | seen | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3fb236f6c7561af1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.28, "target": -0.89, "change": -2.17}, "qed": {"source": 0.34, "target": 0.91, "change": 0.57}, "drd2": {"source": 0.04, "target": 0.76, "change": 0.72}, "bbbp": {"source": 0.75, "target": 0.97, "change":... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO | {
"plogp": {
"source": 1.28,
"target": -0.89,
"change": -2.17
},
"qed": {
"source": 0.34,
"target": 0.91,
"change": 0.57
},
"drd2": {
"source": 0.04,
"target": 0.76,
"change": 0.72
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenic... | 1 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO | bbbp+drd2+qed |
mumoinstruct:train:7aececc27b6f948e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cc1", "properties": {"plogp": {"source": 4.34, "target": 3.32, "change": -1.02}, "qed": {"source": 0.18, "target": 0.52, "change": 0.34}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.62, "target": 0.88,... | bbbp+drd2+qed | CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cc1 | CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)cc1 | {
"plogp": {
"source": 4.34,
"target": 3.32,
"change": -1.02
},
"qed": {
"source": 0.18,
"target": 0.52,
"change": 0.34
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CC(C)(C)c1ccc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:8a08f38ab636d6c8 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.18, "change": 0.6}, "qed": {"source": 0.55, "target": 0.8, "change": 0.25}, "drd2": {"source": 0.25, "target": 0.89, "change": 0.64}, "bbbp": {"source": 0.71, "target": 0.96, "ch... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 1.18,
"change": 0.6
},
"qed": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"drd2": {
"source": 0.25,
"target": 0.89,
"change": 0.64
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3053dc09a9246d36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNCc1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 </SMILES> | {"source_smiles": "O=C(CNCc1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1", "properties": {"plogp": {"source": 2.77, "target": 2.86, "change": 0.09}, "qed": {"source": 0.31, "target": 0.46, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.5, "target": 0.85, "change": 0.35}, "m... | bbbp+drd2+qed | O=C(CNCc1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 | CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 | {
"plogp": {
"source": 2.77,
"target": 2.86,
"change": 0.09
},
"qed": {
"source": 0.31,
"target": 0.46,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutagenicity... | 5 | train | seen | CC1CCN(CCC(=O)Nc2cc(CO)cc(Nc3ccnc4cc(Cl)ccc34)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:805c7f21441e410d | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <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... | bbbp+drd2+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... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | bbbp+drd2+qed |
mumoinstruct:train:7c0642e308cef302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(C(F)(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(C(F)(F)F)cc1", "properties": {"plogp": {"source": 1.76, "target": 0.53, "change": -1.23}, "qed": {"source": 0.26, "target": 0.73, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.61, "target": 0.97,... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc(C(F)(F)F)cc1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.76,
"target": 0.53,
"change": -1.23
},
"qed": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenici... | 4 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:aea209dd9ea390c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> NCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1", "properties": {"plogp": {"source": 2.19, "target": 1.05, "change": -1.14}, "qed": {"source": 0.41, "target": 0.68, "change": 0.27}, "drd2": {"source": 0.03, "target": 0.9, "change": 0.87}, "bbbp": {"source": 0.45, "target": 0.84, "change": 0.3... | bbbp+drd2+qed | Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1 | NCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 2.19,
"target": 1.05,
"change": -1.14
},
"qed": {
"source": 0.41,
"target": 0.68,
"change": 0.27
},
"drd2": {
"source": 0.03,
"target": 0.9,
"change": 0.87
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 1 | train | seen | NCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+qed |
mumoinstruct:train:5b398276db3ed1c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1", "properties": {"plogp": {"source": -0.41, "target": 0.3, "change": 0.71}, "qed": {"source": 0.33, "target": 0.56, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.35, "target": 0.69... | bbbp+drd2+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | {
"plogp": {
"source": -0.41,
"target": 0.3,
"change": 0.71
},
"qed": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.35,
"target": 0.69,
"change": 0.34
},
"mutagenicity": {... | 2 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccc(Cl)o3)CC2)c(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:00beb7790cbb7943 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.62, "target": 2.64, "change": -1.98}, "qed": {"source": 0.09, "target": 0.53, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.37, "target": 0.98, "c... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | {
"plogp": {
"source": 4.62,
"target": 2.64,
"change": -1.98
},
"qed": {
"source": 0.09,
"target": 0.53,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.37,
"target": 0.98,
"change": 0.61
},
"mutagenici... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)C)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:976b3cbb5fce22b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Oc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Oc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.58, "target": 1.09, "change": -1.49}, "qed": {"source": 0.29, "target": 0.48, "change": 0.19}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Oc4ccncc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.58,
"target": 1.09,
"change": -1.49
},
"qed": {
"source": 0.29,
"target": 0.48,
"change": 0.19
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenici... | 2 | train | seen | COc1cc2c(NC3CC3c3ccccc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:1b1d2f98ce5b6545 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)c3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)c3)[nH]c12", "properties": {"plogp": {"source": 4.76, "target": 2.47, "change": -2.29}, "qed": {"source": 0.26, "target": 0.48, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.54, "target": 0.83, "change"... | bbbp+drd2+qed | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)c3)[nH]c12 | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)[nH]c12 | {
"plogp": {
"source": 4.76,
"target": 2.47,
"change": -2.29
},
"qed": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:020afe3f7c36bcbe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(CCN=C(N)N)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of the mo... | <SMILES> COc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCN=C(N)N)c2c1", "properties": {"plogp": {"source": 0.17, "target": 0.97, "change": 0.8}, "qed": {"source": 0.54, "target": 0.77, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.78, "change": 0.78}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}, "mutagenicity": {"source... | bbbp+drd2+qed | COc1ccc2[nH]cc(CCN=C(N)N)c2c1 | COc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": 0.17,
"target": 0.97,
"change": 0.8
},
"qed": {
"source": 0.54,
"target": 0.77,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.78,
"change": 0.78
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": ... | 0 | train | seen | COc1ccc2[nH]cc(CCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:88569c27d120156b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 </SMILES> | {"source_smiles": "O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3", "properties": {"plogp": {"source": 1.39, "target": 1.0, "change": -0.39}, "qed": {"source": 0.42, "target": 0.61, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.6, "target": 0.97, "chang... | bbbp+drd2+qed | O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C(=O)c1ccccc1)CO3 | O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 | {
"plogp": {
"source": 1.39,
"target": 1,
"change": -0.39
},
"qed": {
"source": 0.42,
"target": 0.61,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.6,
"target": 0.97,
"change": 0.37
},
"mutagenicity":... | 4 | train | seen | O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 | bbbp+drd2+qed |
mumoinstruct:train:7d350f6f1c2095be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 3.65, "target": 2.84, "change": -0.81}, "qed": {"source": 0.24, "target": 0.43, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.43, "target": 0.93, "c... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(C(C)(C)N)cc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 3.65,
"target": 2.84,
"change": -0.81
},
"qed": {
"source": 0.24,
"target": 0.43,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.43,
"target": 0.93,
"change": 0.5
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:510235964f28e213 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1", "properties": {"plogp": {"source": -0.11, "target": -19.97, "change": -19.86}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.84, "change": 0.79}, "bbbp": {"source": 0.72, "target": 0.98, "ch... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)N2CCN(CC3=Nc4cccc5c(=O)[nH]nc(c45)N3)CC2)cc1 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -0.11,
"target": -19.97,
"change": -19.86
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.84,
"change": 0.79
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutage... | 0 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | bbbp+drd2+qed |
mumoinstruct:train:0baf865e145feb9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1", "properties": {"plogp": {"source": 1.0, "target": 1.53, "change": 0.53}, "qed": {"source": 0.2, "target": 0.44, "change": 0.24}, "drd2": {"source": 0.2, "target": 0.81, "change": 0.61}, "bbbp": {"source": 0.64, "target": 0.89, "chang... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCNS(=O)(=O)c2ccc(C)cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 | {
"plogp": {
"source": 1,
"target": 1.53,
"change": 0.53
},
"qed": {
"source": 0.2,
"target": 0.44,
"change": 0.24
},
"drd2": {
"source": 0.2,
"target": 0.81,
"change": 0.61
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity": {... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCc2cccs2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f0f6bd5a7117fff2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -4.96, "target": -2.23, "change": 2.73}, "qed": {"source": 0.33, "target": 0.75, "change": 0.42}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.92, "ch... | bbbp+drd2+qed | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.96,
"target": -2.23,
"change": 2.73
},
"qed": {
"source": 0.33,
"target": 0.75,
"change": 0.42
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenici... | 4 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | bbbp+drd2+qed |
mumoinstruct:train:dc22a6d732931f40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.53, "target": 1.67, "change": 1.14}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.21, "target": 0.56, "change... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.53,
"target": 1.67,
"change": 1.14
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"mutagenicity": ... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:7b2c1de20328e865 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 </SMILES> | {"source_smiles": "O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1", "properties": {"plogp": {"source": 2.73, "target": 1.6, "change": -1.13}, "qed": {"source": 0.49, "target": 0.67, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.63, "target": 0.86, "change": 0.23}, "mut... | bbbp+drd2+qed | O=C(NC(c1ccncc1)c1ccc(Cl)c(Cl)c1)c1ccc2cnccc2c1 | O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 | {
"plogp": {
"source": 2.73,
"target": 1.6,
"change": -1.13
},
"qed": {
"source": 0.49,
"target": 0.67,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNC1)c1ccc2cnccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:fa59889ea4be399f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C)CC3)ccc2[nH]1 </SMILES> | {"source_smiles": "CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1", "properties": {"plogp": {"source": 2.01, "target": 2.42, "change": 0.41}, "qed": {"source": 0.23, "target": 0.44, "change": 0.21}, "drd2": {"source": 0.27, "target": 0.97, "change": 0.7}, "bbbp": {"source": 0.65, "target": 0.9, "change"... | bbbp+drd2+qed | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1 | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C)CC3)ccc2[nH]1 | {
"plogp": {
"source": 2.01,
"target": 2.42,
"change": 0.41
},
"qed": {
"source": 0.23,
"target": 0.44,
"change": 0.21
},
"drd2": {
"source": 0.27,
"target": 0.97,
"change": 0.7
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity"... | 2 | train | seen | CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4C)CC3)ccc2[nH]1 | bbbp+drd2+qed |
mumoinstruct:train:451d8fd939758ed0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5cc(F)cc(F)c5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 1.89, "target": 0.84, "change": -1.05}, "qed": {"source": 0.23, "target": 0.38, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.76, "change": 0.36}, "bbbp": {"source": 0.35, "target": 0.58, "chan... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(OCc6ccccc6)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5cc(F)cc(F)c5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 1.89,
"target": 0.84,
"change": -1.05
},
"qed": {
"source": 0.23,
"target": 0.38,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"bbbp": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5cc(F)cc(F)c5[nH]4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:d6b1c4ced205e8ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)c1ccccc1-c1ccnc2c1c(C=C1Oc3cccc(O)c3C1=O)cn2C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 </SMILES> | {"source_smiles": "CN(C)C(=O)c1ccccc1-c1ccnc2c1c(C=C1Oc3cccc(O)c3C1=O)cn2C", "properties": {"plogp": {"source": 1.73, "target": 0.6, "change": -1.13}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.43, "change": 0.43}, "bbbp": {"source": 0.28, "target": 0.75, "change": 0.47}... | bbbp+drd2+qed | CN(C)C(=O)c1ccccc1-c1ccnc2c1c(C=C1Oc3cccc(O)c3C1=O)cn2C | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | {
"plogp": {
"source": 1.73,
"target": 0.6,
"change": -1.13
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.43,
"change": 0.43
},
"bbbp": {
"source": 0.28,
"target": 0.75,
"change": 0.47
},
"mutagenicity": ... | 5 | train | seen | CN1CCN(c2ccnc3c2c(C=C2Oc4cccc(O)c4C2=O)cn3C)CC1 | bbbp+drd2+qed |
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