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:e0cce0e6f7458ce6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.16, "target": -0.17, "change": 0.99}, "qed": {"source": 0.3, "target": 0.62, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.52, "change": 0.52}, "bbbp": {"source": 0.33, "target": 0.7, "change": 0.37}, "m... | bbbp+drd2+qed | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.16,
"target": -0.17,
"change": 0.99
},
"qed": {
"source": 0.3,
"target": 0.62,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0.52,
"change": 0.52
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicity":... | 1 | train | seen | Cn1cnc2cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | bbbp+drd2+qed |
mumoinstruct:train:97f5d5c3f8079718 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.6, "change": 1.02}, "qed": {"source": 0.47, "target": 0.68, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36... | bbbp+drd2+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.6,
"change": 1.02
},
"qed": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": ... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:809c69b3308e315f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(Cn1nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)oc1=S)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> CC1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1 </SMILES> | {"source_smiles": "CN(Cn1nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)oc1=S)c1ccccc1", "properties": {"plogp": {"source": 3.76, "target": 3.51, "change": -0.25}, "qed": {"source": 0.3, "target": 0.42, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mu... | bbbp+drd2+qed | CN(Cn1nc(Cc2ccccc2Nc2c(Cl)cccc2Cl)oc1=S)c1ccccc1 | CC1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1 | {
"plogp": {
"source": 3.76,
"target": 3.51,
"change": -0.25
},
"qed": {
"source": 0.3,
"target": 0.42,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 4 | train | seen | CC1CCN(Cn2nc(Cc3ccccc3Nc3c(Cl)cccc3Cl)oc2=S)CC1 | bbbp+drd2+qed |
mumoinstruct:train:08acb21d5303a316 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representatio... | <SMILES> CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1", "properties": {"plogp": {"source": -5.14, "target": -3.05, "change": 2.09}, "qed": {"source": 0.46, "target": 0.78, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.76, "change": 0.32}, "mutageni... | bbbp+drd2+qed | CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | {
"plogp": {
"source": -5.14,
"target": -3.05,
"change": 2.09
},
"qed": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"mutagenic... | 4 | train | seen | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | bbbp+drd2+qed |
mumoinstruct:train:86ee0416b3780f9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1", "properties": {"plogp": {"source": 3.35, "target": 2.11, "change": -1.24}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenici... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCc1ccsc1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 | {
"plogp": {
"source": 3.35,
"target": 2.11,
"change": -1.24
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicity":... | 1 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCCN(C)C1 | bbbp+drd2+qed |
mumoinstruct:train:51bd0acd97263654 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 1.16, "change": 0.16}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.48, "target": 0.88, "change": 0.4}, "muta... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | {
"plogp": {
"source": 1,
"target": 1.16,
"change": 0.16
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity": ... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:b29f50165c3d3154 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(C)CCC(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CCc1nc2ccc(C(=O)NC3CCN(C)CC3)cn2c1N(C)CCC(C)C </SMILES> | {"source_smiles": "CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(C)CCC(C)C", "properties": {"plogp": {"source": 2.29, "target": 1.08, "change": -1.21}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.63, "target": 0.97, "change": 0.34}, "... | bbbp+drd2+qed | CCc1nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cn2c1N(C)CCC(C)C | CCc1nc2ccc(C(=O)NC3CCN(C)CC3)cn2c1N(C)CCC(C)C | {
"plogp": {
"source": 2.29,
"target": 1.08,
"change": -1.21
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.63,
"target": 0.97,
"change": 0.34
},
"mutagenicity":... | 5 | train | seen | CCc1nc2ccc(C(=O)NC3CCN(C)CC3)cn2c1N(C)CCC(C)C | bbbp+drd2+qed |
mumoinstruct:train:167a410de0a5cbcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.53, "target": 2.43, "change": -0.1}, "qed": {"source": 0.23, "target": 0.48, "change": 0.25}, "drd2": {"source": 0.08, "target": 0.43, "change": 0.35}, "bbbp": {"source": 0.53, "target": 0.81, "change":... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.53,
"target": 2.43,
"change": -0.1
},
"qed": {
"source": 0.23,
"target": 0.48,
"change": 0.25
},
"drd2": {
"source": 0.08,
"target": 0.43,
"change": 0.35
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:d02709728978c285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)nc4)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(N5CCNCC5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.55, "target": 2.84, "change": 0.29}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.41, "target": 0.93, "ch... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCNCC5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.55,
"target": 2.84,
"change": 0.29
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.41,
"target": 0.93,
"change": 0.52
},
"mutagenicit... | 4 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:55f8efca0f687eb5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1", "properties": {"plogp": {"source": 1.04, "target": 0.01, "change": -1.03}, "qed": {"source": 0.61, "target": 0.79, "change": 0.18}, "drd2": {"source": 0.26, "target": 0.51, "change": 0.25}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35... | bbbp+drd2+qed | CCCc1nnc(NC(=O)c2cn(CC)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)s1 | CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": 1.04,
"target": 0.01,
"change": -1.03
},
"qed": {
"source": 0.61,
"target": 0.79,
"change": 0.18
},
"drd2": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | CCn1cc(C(=O)NCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:8b75b8060225a699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> O=C(NC1CC(F)(F)C1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 </SMILES> | {"source_smiles": "O=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1", "properties": {"plogp": {"source": 1.86, "target": 1.5, "change": -0.36}, "qed": {"source": 0.44, "target": 0.63, "change": 0.19}, "drd2": {"source": 0.34, "target": 0.96, "change": 0.62}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}... | bbbp+drd2+qed | O=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 | O=C(NC1CC(F)(F)C1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 | {
"plogp": {
"source": 1.86,
"target": 1.5,
"change": -0.36
},
"qed": {
"source": 0.44,
"target": 0.63,
"change": 0.19
},
"drd2": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | O=C(NC1CC(F)(F)C1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 | bbbp+drd2+qed |
mumoinstruct:train:de87f88aeffb1beb | 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> CCC(=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": 0.86, "change": 0.28}, "qed": {"source": 0.55, "target": 0.81, "change": 0.26}, "drd2": {"source": 0.25, "target": 0.94, "change": 0.69}, "bbbp": {"source": 0.71, "target": 0.97, "... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"qed": {
"source": 0.55,
"target": 0.81,
"change": 0.26
},
"drd2": {
"source": 0.25,
"target": 0.94,
"change": 0.69
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9cd435dbb8b63944 | 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(=S)NC(=O)c4ccc(F)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <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(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 1.06, "target": 1.67, "change": 0.61}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.16, "target": 0.56, "chan... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.06,
"target": 1.67,
"change": 0.61
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.16,
"target": 0.56,
"change": 0.4
},
"mutagenicity": {... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:117356b360c4712e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+](CC)(CC)Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> CN1CCN(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)CC1 </SMILES> | {"source_smiles": "CC[N+](CC)(CC)Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1", "properties": {"plogp": {"source": 2.83, "target": 2.3, "change": -0.53}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mut... | bbbp+drd2+qed | CC[N+](CC)(CC)Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 | CN1CCN(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)CC1 | {
"plogp": {
"source": 2.83,
"target": 2.3,
"change": -0.53
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | CN1CCN(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2cc931fbf59e0c2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1ccc(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 v... | <SMILES> CCOc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.84, "target": 3.34, "change": -0.5}, "qed": {"source": 0.18, "target": 0.37, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.76, "change": 0.67}, "bbbp": {"source": 0.57, "target": 0.84, "ch... | bbbp+drd2+qed | O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CCOc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.84,
"target": 3.34,
"change": -0.5
},
"qed": {
"source": 0.18,
"target": 0.37,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.76,
"change": 0.67
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | CCOc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:467e14b8ec2af6eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.04, "change": 1.56}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.04,
"change": 1.56
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 2 | train | seen | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:f08cddbd5223a474 | 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)NCc1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccc(Cl)cc1", "properties": {"plogp": {"source": -18.49, "target": -19.1, "change": -0.61}, "qed": {"source": 0.15, "target": 0.51, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.79, "change": 0.6}, "bbbp": {"source": 0.64, "... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccc(Cl)cc1 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.49,
"target": -19.1,
"change": -0.61
},
"qed": {
"source": 0.15,
"target": 0.51,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.79,
"change": 0.6
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 4 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:95110bbba515ec1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C", "properties": {"plogp": {"source": 2.44, "target": 1.42, "change": -1.02}, "qed": {"source": 0.2, "target": 0.51, "change": 0.31}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.68, "target": 0.89, "change"... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 | {
"plogp": {
"source": 2.44,
"target": 1.42,
"change": -1.02
},
"qed": {
"source": 0.2,
"target": 0.51,
"change": 0.31
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:924c9a73e875a3a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1", "properties": {"plogp": {"source": -1.11, "target": 0.47, "change": 1.58}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.... | bbbp+drd2+qed | COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.11,
"target": 0.47,
"change": 1.58
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:31d29c3e4a2be071 | 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)Cc1ccccc1Cl </SMILES> | {"source_smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 4.79, "target": 4.1, "change": -0.69}, "qed": {"source": 0.21, "target": 0.37, "change": 0.16}, "drd2": {"source": 0.11, "target": 0.48, "change": 0.37}, "bbbp": {"source": 0.73, "target": 0.96, "change": ... | bbbp+drd2+qed | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1Cl | {
"plogp": {
"source": 4.79,
"target": 4.1,
"change": -0.69
},
"qed": {
"source": 0.21,
"target": 0.37,
"change": 0.16
},
"drd2": {
"source": 0.11,
"target": 0.48,
"change": 0.37
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenicit... | 0 | train | seen | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1Cl | bbbp+drd2+qed |
mumoinstruct:train:d0bbc55a0238874b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(OC2CCN(Cc3ccco3)C2)c(Cl)c1)c1ccc2ncccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(Nc1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1)c1ccc2ncccc2c1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(OC2CCN(Cc3ccco3)C2)c(Cl)c1)c1ccc2ncccc2c1", "properties": {"plogp": {"source": 2.6, "target": 3.2, "change": 0.6}, "qed": {"source": 0.43, "target": 0.56, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.49, "change": 0.47}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "m... | bbbp+drd2+qed | O=C(Nc1ccc(OC2CCN(Cc3ccco3)C2)c(Cl)c1)c1ccc2ncccc2c1 | O=C(Nc1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1)c1ccc2ncccc2c1 | {
"plogp": {
"source": 2.6,
"target": 3.2,
"change": 0.6
},
"qed": {
"source": 0.43,
"target": 0.56,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.49,
"change": 0.47
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity":... | 5 | train | seen | O=C(Nc1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1)c1ccc2ncccc2c1 | bbbp+drd2+qed |
mumoinstruct:train:b4d54154f1de0805 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2Cl)CCO1 </SMILES> | {"source_smiles": "CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1", "properties": {"plogp": {"source": 0.7, "target": 1.33, "change": 0.63}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.33, "target": 0.72, "change": 0.39}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, ... | bbbp+drd2+qed | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCO1 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2Cl)CCO1 | {
"plogp": {
"source": 0.7,
"target": 1.33,
"change": 0.63
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.33,
"target": 0.72,
"change": 0.39
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity"... | 4 | train | seen | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2Cl)CCO1 | bbbp+drd2+qed |
mumoinstruct:train:14859dd42fc358f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O </SMILES> | {"source_smiles": "O=C1c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2CCC1CCN1CCC(c2ccccc2)CC1", "properties": {"plogp": {"source": 4.28, "target": 2.21, "change": -2.07}, "qed": {"source": 0.24, "target": 0.77, "change": 0.53}, "drd2": {"source": 0.17, "target": 0.95, "change": 0.78}, "bbbp": {"source": 0.78, "target": 0.99, "change"... | bbbp+drd2+qed | O=C1c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 | COc1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O | {
"plogp": {
"source": 4.28,
"target": 2.21,
"change": -2.07
},
"qed": {
"source": 0.24,
"target": 0.77,
"change": 0.53
},
"drd2": {
"source": 0.17,
"target": 0.95,
"change": 0.78
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenici... | 5 | train | seen | COc1ccc2c(c1)CCC(CCN1CCC(c3ccccc3)CC1)C2=O | bbbp+drd2+qed |
mumoinstruct:train:776a13da06bca0b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 2.12, "target": 1.23, "change": -0.89}, "qed": {"source": 0.23, "target": 0.44, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.... | bbbp+drd2+qed | O=c1[nH]c2[nH]c(-c3ccc(OCCOc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1 | {
"plogp": {
"source": 2.12,
"target": 1.23,
"change": -0.89
},
"qed": {
"source": 0.23,
"target": 0.44,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1 | bbbp+drd2+qed |
mumoinstruct:train:4a4bd8042b24f9af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12", "properties": {"plogp": {"source": 4.17, "target": 2.08, "change": -2.09}, "qed": {"source": 0.2, "target": 0.72, "change": 0.52}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.17, "target": 0.96, "chan... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 | {
"plogp": {
"source": 4.17,
"target": 2.08,
"change": -2.09
},
"qed": {
"source": 0.2,
"target": 0.72,
"change": 0.52
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.17,
"target": 0.96,
"change": 0.79
},
"mutagenicit... | 4 | train | seen | CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:8224b8db599444e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)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(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.18, "target": 2.72, "change": 0.54}, "qed": {"source": 0.21, "target": 0.48, "change": 0.27}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.9, "chan... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.18,
"target": 2.72,
"change": 0.54
},
"qed": {
"source": 0.21,
"target": 0.48,
"change": 0.27
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity"... | 5 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:45fbc9c139c432f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCl)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C(CCl)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": 0.1, "target": 0.93, "change": 0.83}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.56, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.82, "change": 0.3... | bbbp+drd2+qed | O=C(CCl)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 0.1,
"target": 0.93,
"change": 0.83
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.56,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.82,
"change": 0.38
},
"mutagenicity... | 5 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:185c54273f0c7e39 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(C)c1", "properties": {"plogp": {"source": 1.48, "target": 1.2, "change": -0.28}, "qed": {"source": 0.56, "target": 0.88, "change": 0.32}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.7, ... | bbbp+drd2+qed | Cc1cc(C)c(S(=O)(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(C)c1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 1.48,
"target": 1.2,
"change": -0.28
},
"qed": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.7,
"change": 0.25
},
"mutagenicity": ... | 4 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:702650b2be8b93ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc([N+](=O)[O-])cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc([N+](=O)[O-])cc2)cc1", "properties": {"plogp": {"source": 1.05, "target": 0.54, "change": -0.51}, "qed": {"source": 0.36, "target": 0.73, "change": 0.37}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.73, "target": 0.94, "... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc([N+](=O)[O-])cc2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 1.05,
"target": 0.54,
"change": -0.51
},
"qed": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:55699e649b3614f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation o... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1", "properties": {"plogp": {"source": 2.25, "target": 1.03, "change": -1.22}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.85, "change": 0.84}, "bbbp": {"source": 0.49, "target": 0.8, "change": 0.31}, "mutagenicity":... | bbbp+drd2+qed | OC(CNCCC(c1ccccc1)c1ccccc1)COc1ccccc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": 2.25,
"target": 1.03,
"change": -1.22
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.85,
"change": 0.84
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:6ec7d0e77e66a572 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.16, "target": -0.16, "change": 0.0}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.31, "change": 0.22}, "bbbp": {"source": 0.23, "target": 0.67, "change": 0.44}, "mutag... | bbbp+drd2+qed | COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": -0.16,
"target": -0.16,
"change": 0
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.31,
"change": 0.22
},
"bbbp": {
"source": 0.23,
"target": 0.67,
"change": 0.44
},
"mutagenicity... | 5 | train | seen | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:561f5651deac5046 | 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(c4nc(NC(C)C)nc(NC(C)C)n4)CC3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NC(C)C)nc(NC(C)C)n4)CC3)c(F)c21", "properties": {"plogp": {"source": 0.73, "target": 1.58, "change": 0.85}, "qed": {"source": 0.4, "target": 0.68, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.74, "change": 0.72}, "bbbp": {"source": 0.12, "target": 0.52,... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(NC(C)C)nc(NC(C)C)n4)CC3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": 0.73,
"target": 1.58,
"change": 0.85
},
"qed": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.74,
"change": 0.72
},
"bbbp": {
"source": 0.12,
"target": 0.52,
"change": 0.4
},
"mutagenicity"... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+qed |
mumoinstruct:train:3ddb83ab7e891b5b | 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)c2cc1OCCCNCCN </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 1.7, "change": -0.55}, "qed": {"source": 0.21, "target": 0.43, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.6, "target": 0.85, "change": 0.... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | {
"plogp": {
"source": 2.25,
"target": 1.7,
"change": -0.55
},
"qed": {
"source": 0.21,
"target": 0.43,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN | bbbp+drd2+qed |
mumoinstruct:train:b28b5f1b4e1ffd10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NCCN2CCOCC2)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": "Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NCCN2CCOCC2)n1", "properties": {"plogp": {"source": 1.31, "target": 1.92, "change": 0.61}, "qed": {"source": 0.25, "target": 0.54, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.3, ... | bbbp+drd2+qed | Cc1cc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(Cc5ccc(C(F)(F)F)cc5)c4c3F)CC2)nc(NCCN2CCOCC2)n1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(Cc4ccc(C(F)(F)F)cc4)c3c2F)CC1 | {
"plogp": {
"source": 1.31,
"target": 1.92,
"change": 0.61
},
"qed": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.59,
"change": 0.29
},
"mutagenicity... | 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:4419c4b0bfb51d3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1", "properties": {"plogp": {"source": -4.0, "target": -0.87, "change": 3.13}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "m... | bbbp+drd2+qed | CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | {
"plogp": {
"source": -4,
"target": -0.87,
"change": 3.13
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity":... | 4 | train | seen | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1fba86a04db6a8dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1", "properties": {"plogp": {"source": 2.36, "target": 2.68, "change": 0.32}, "qed": {"source": 0.36, "target": 0.58, "change": 0.22}, "drd2": {"source": 0.1, "target": 0.55, "change": 0.45}, "bbbp": {"source": 0.55, "target": 0.9, "change": 0.35}, ... | bbbp+drd2+qed | OCCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 2.36,
"target": 2.68,
"change": 0.32
},
"qed": {
"source": 0.36,
"target": 0.58,
"change": 0.22
},
"drd2": {
"source": 0.1,
"target": 0.55,
"change": 0.45
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicity"... | 5 | train | seen | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f6a1623dd918d47b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CC(C)(C)CC1NC(C(=O)NC2CN(CC(F)F)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES> | {"source_smiles": "COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F", "properties": {"plogp": {"source": 1.15, "target": -0.06, "change": -1.21}, "qed": {"source": 0.26, "target": 0.45, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.14, "targ... | bbbp+drd2+qed | COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F | CC(C)(C)CC1NC(C(=O)NC2CN(CC(F)F)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | {
"plogp": {
"source": 1.15,
"target": -0.06,
"change": -1.21
},
"qed": {
"source": 0.26,
"target": 0.45,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.14,
"target": 0.87,
"change": 0.73
},
"mutagenic... | 0 | 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:d6cbb69d0c3ae19a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 </SMILES> | {"source_smiles": "N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1", "properties": {"plogp": {"source": 2.14, "target": 1.77, "change": -0.37}, "qed": {"source": 0.39, "target": 0.5, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.38, "target": 0.93, "change": 0.55},... | bbbp+drd2+qed | N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1 | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | {
"plogp": {
"source": 2.14,
"target": 1.77,
"change": -0.37
},
"qed": {
"source": 0.39,
"target": 0.5,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.38,
"target": 0.93,
"change": 0.55
},
"mutagenicit... | 2 | train | seen | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:8b7141699a710c7b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -25.95, "change": -5.46}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 1.0, "change": 0.51}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -20.49,
"target": -25.95,
"change": -5.46
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 1,
"change": 0.51
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenic... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:2dc9289cc81ead28 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 1.97, "change": -0.02}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.65, "target": 0.94, "change": 0.... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 1.99,
"target": 1.97,
"change": -0.02
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.65,
"target": 0.94,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2060f7c48aea8a15 | 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)(CCCN1c2ccccc2Sc2ccccc21)Cc1cccc(Cl)c1 </SMILES> | {"source_smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 4.79, "target": 3.75, "change": -1.04}, "qed": {"source": 0.21, "target": 0.42, "change": 0.21}, "drd2": {"source": 0.11, "target": 0.37, "change": 0.26}, "bbbp": {"source": 0.73, "target": 0.96, "change":... | bbbp+drd2+qed | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 | C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1cccc(Cl)c1 | {
"plogp": {
"source": 4.79,
"target": 3.75,
"change": -1.04
},
"qed": {
"source": 0.21,
"target": 0.42,
"change": 0.21
},
"drd2": {
"source": 0.11,
"target": 0.37,
"change": 0.26
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutagenici... | 5 | train | seen | C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1cccc(Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:7c2b991d28dcd216 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respons... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.95, "change": 3.23}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source... | bbbp+drd2+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.95,
"change": 3.23
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutagenicit... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:8b9589c589d3247b | 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> O=C(CC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.03, "change": 0.89}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.3, "target": 0.94, "change": 0.64}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(CC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.03,
"change": 0.89
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | O=C(CC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4ffa1fa3caa8a975 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 1.44, "change": 0.44}, "qed": {"source": 0.35, "target": 0.47, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.48, "target": 0.86, "change": 0.38}, "mut... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN | {
"plogp": {
"source": 1,
"target": 1.44,
"change": 0.44
},
"qed": {
"source": 0.35,
"target": 0.47,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.48,
"target": 0.86,
"change": 0.38
},
"mutagenicity":... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN | bbbp+drd2+qed |
mumoinstruct:train:0561d002914359e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC(CN2CCN(c3cccc(O)c3)C(C)C2)C(C)C)ccc1Oc1cc(C)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC(CN2CCN(c3cccc(O)c3)C(C)C2)C(C)C)ccc1Oc1cc(C)ccc1O", "properties": {"plogp": {"source": 1.7, "target": 2.0, "change": 0.3}, "qed": {"source": 0.35, "target": 0.52, "change": 0.17}, "drd2": {"source": 0.27, "target": 0.57, "change": 0.3}, "bbbp": {"source": 0.47, "target": 0.67, "change"... | bbbp+drd2+qed | COc1cc(C(=O)NC(CN2CCN(c3cccc(O)c3)C(C)C2)C(C)C)ccc1Oc1cc(C)ccc1O | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": 1.7,
"target": 2,
"change": 0.3
},
"qed": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"drd2": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"bbbp": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"mutagenicity": {
... | 5 | train | seen | CC(C)C(CN1CCN(c2cccc(O)c2)C(C)C1)NC(=O)c1ccc(-c2ccccc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:37c9030bc7cadd05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)cc3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN5CCNCC5)c4)cc3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)cc3)[nH]c12", "properties": {"plogp": {"source": 3.63, "target": 2.16, "change": -1.47}, "qed": {"source": 0.29, "target": 0.39, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.62, "target": 0.84, "change": 0.22... | bbbp+drd2+qed | Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)cc3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN5CCNCC5)c4)cc3)[nH]c12 | {
"plogp": {
"source": 3.63,
"target": 2.16,
"change": -1.47
},
"qed": {
"source": 0.29,
"target": 0.39,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN5CCNCC5)c4)cc3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:588bb3153c89e9b0 | 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)CCN2CCc1cccs1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.28, "target": 0.69, "change": -0.59}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.69, "change": 0.65}, "bbbp": {"source": 0.75, "target": 0.97, "change": ... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCc1cccs1 | {
"plogp": {
"source": 1.28,
"target": 0.69,
"change": -0.59
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.69,
"change": 0.65
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCc1cccs1 | bbbp+drd2+qed |
mumoinstruct:train:6d8bd0c65f4a3708 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CNCCOc1ccccc1)COc1ccc(OCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> COc1ccccc1OCCNCC(O)COc1ccccc1 </SMILES> | {"source_smiles": "OC(CNCCOc1ccccc1)COc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.93, "target": 0.92, "change": -1.01}, "qed": {"source": 0.46, "target": 0.66, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.25, "target": 0.65, "change": 0.4}, "mutagenicity... | bbbp+drd2+qed | OC(CNCCOc1ccccc1)COc1ccc(OCc2ccccc2)cc1 | COc1ccccc1OCCNCC(O)COc1ccccc1 | {
"plogp": {
"source": 1.93,
"target": 0.92,
"change": -1.01
},
"qed": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"mutagenicity... | 0 | train | seen | COc1ccccc1OCCNCC(O)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:af24c676e286bbf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NC(C)CCCN)c2nccc(COc3cccc(C(F)(F)F)c3)c2c1Oc1cccc(C(F)(F)F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> C=Cc1ccnc2c(NC(C)CCCN)cc(OC)c(Oc3cccc(C(F)(F)F)c3)c12 </SMILES> | {"source_smiles": "COc1cc(NC(C)CCCN)c2nccc(COc3cccc(C(F)(F)F)c3)c2c1Oc1cccc(C(F)(F)F)c1", "properties": {"plogp": {"source": 3.85, "target": 2.56, "change": -1.29}, "qed": {"source": 0.17, "target": 0.41, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.27, "change": 0.2}, "bbbp": {"source": 0.65, "target": 0.9, "... | bbbp+drd2+qed | COc1cc(NC(C)CCCN)c2nccc(COc3cccc(C(F)(F)F)c3)c2c1Oc1cccc(C(F)(F)F)c1 | C=Cc1ccnc2c(NC(C)CCCN)cc(OC)c(Oc3cccc(C(F)(F)F)c3)c12 | {
"plogp": {
"source": 3.85,
"target": 2.56,
"change": -1.29
},
"qed": {
"source": 0.17,
"target": 0.41,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.27,
"change": 0.2
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity... | 2 | train | seen | C=Cc1ccnc2c(NC(C)CCCN)cc(OC)c(Oc3cccc(C(F)(F)F)c3)c12 | bbbp+drd2+qed |
mumoinstruct:train:92d93e44e33eab03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 </SMILES> | {"source_smiles": "Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1", "properties": {"plogp": {"source": 3.51, "target": 2.93, "change": -0.58}, "qed": {"source": 0.21, "target": 0.39, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.58, "change": 0.55}, "bbbp": {"source": 0.46, "target": 0.85, "change... | bbbp+drd2+qed | Fc1cccc(CNc2cccc(-c3cc(NC4CCC(Nc5cc(Cl)ncn5)CC4)ncc3Cl)n2)c1 | CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | {
"plogp": {
"source": 3.51,
"target": 2.93,
"change": -0.58
},
"qed": {
"source": 0.21,
"target": 0.39,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.58,
"change": 0.55
},
"bbbp": {
"source": 0.46,
"target": 0.85,
"change": 0.39
},
"mutagenici... | 4 | train | seen | CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dd7bdf335be65f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(Br)cc1)N1CCN(CCO)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(CCO)CC1", "properties": {"plogp": {"source": 2.67, "target": 2.07, "change": -0.6}, "qed": {"source": 0.27, "target": 0.4, "change": 0.13}, "drd2": {"source": 0.34, "target": 0.56, "change": 0.22}, "bbbp": {"source": 0.52, "target": 0.73, "ch... | bbbp+drd2+qed | O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(-c2ccccc2)cc1)N1CCN(CCO)CC1 | O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(Br)cc1)N1CCN(CCO)CC1 | {
"plogp": {
"source": 2.67,
"target": 2.07,
"change": -0.6
},
"qed": {
"source": 0.27,
"target": 0.4,
"change": 0.13
},
"drd2": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"bbbp": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C(c1ccc(Br)cc1)N1CCN(CCO)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c3f07937240c26e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -19.93, "target": -27.22, "change": -7.29}, "qed": {"source": 0.59, "target": 0.86, "change": 0.27}, "drd2": {"source": 0.49, "target": 0.88, "change": 0.39}, "bbbp": {"source": 0.78, "target": 0.99, "chan... | bbbp+drd2+qed | O=C(CCc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -19.93,
"target": -27.22,
"change": -7.29
},
"qed": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"drd2": {
"source": 0.49,
"target": 0.88,
"change": 0.39
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutage... | 2 | train | seen | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:614f430b8b003b67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.77, "target": 1.08, "change": 0.31}, "qed": {"source": 0.59, "target": 0.85, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.84, "change": 0.84}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "mut... | bbbp+drd2+qed | O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccccc3F)CC2)cc1 | OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": 0.77,
"target": 1.08,
"change": 0.31
},
"qed": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.84,
"change": 0.84
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenicity":... | 0 | train | seen | OC(COc1ccc2c(c1)CCC2)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:64c4d6b672255a80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.28, "change": 1.2}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.84, "change": 0.57}, "bbbp": {"source": 0.55, "target": 0.79, "change": 0.... | bbbp+drd2+qed | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.28,
"change": 1.2
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.84,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+qed |
mumoinstruct:train:2dd8d73520208ada | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cccc(NC(=O)N2CCC(CNCC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(C)N1CCC(CNCC(O)COc2cccc3[nH]c4ccccc4c23)CC1 </SMILES> | {"source_smiles": "O=C(O)c1cccc(NC(=O)N2CCC(CNCC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1", "properties": {"plogp": {"source": 1.55, "target": 1.33, "change": -0.22}, "qed": {"source": 0.23, "target": 0.54, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.39, "target": 0.89, "chan... | bbbp+drd2+qed | O=C(O)c1cccc(NC(=O)N2CCC(CNCC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1 | CC(C)N1CCC(CNCC(O)COc2cccc3[nH]c4ccccc4c23)CC1 | {
"plogp": {
"source": 1.55,
"target": 1.33,
"change": -0.22
},
"qed": {
"source": 0.23,
"target": 0.54,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.39,
"target": 0.89,
"change": 0.5
},
"mutagenicity... | 2 | train | seen | CC(C)N1CCC(CNCC(O)COc2cccc3[nH]c4ccccc4c23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c907949b69a30c6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(N2CCC2)CC1 </SMILES> | {"source_smiles": "CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1", "properties": {"plogp": {"source": 0.47, "target": 1.11, "change": 0.64}, "qed": {"source": 0.52, "target": 0.7, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.74, "target": 0.96, "change":... | bbbp+drd2+qed | CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)NCC2(C)COC2)CC1 | CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(N2CCC2)CC1 | {
"plogp": {
"source": 0.47,
"target": 1.11,
"change": 0.64
},
"qed": {
"source": 0.52,
"target": 0.7,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity"... | 2 | train | seen | CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(N2CCC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:52abb06e841485b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> COC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1", "properties": {"plogp": {"source": 1.11, "target": 0.31, "change": -0.8}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.55, "change": 0.26}, "muta... | bbbp+drd2+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCc1ccccc1 | COC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | {
"plogp": {
"source": 1.11,
"target": 0.31,
"change": -0.8
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | COC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | bbbp+drd2+qed |
mumoinstruct:train:bd3750d9f9efbb6a | 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(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)C(C)(C)C)CC2)n1 </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": 2.06, "change": 0.03}, "qed": {"source": 0.22, "target": 0.32, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.27, "target": 0.... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1 | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)C(C)(C)C)CC2)n1 | {
"plogp": {
"source": 2.03,
"target": 2.06,
"change": 0.03
},
"qed": {
"source": 0.22,
"target": 0.32,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"mutagenicity"... | 4 | train | seen | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)C(C)(C)C)CC2)n1 | bbbp+drd2+qed |
mumoinstruct:train:c4d6891af02f4c2c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.5, "change": 0.84}, "qed": {"source": 0.16, "target": 0.48, "change": 0.32}, "drd2": {"source": 0.43, "target": 0.94, "change": 0.51}, "bbbp": {"source": 0.58, "target": 0.... | bbbp+drd2+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.5,
"change": 0.84
},
"qed": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"drd2": {
"source": 0.43,
"target": 0.94,
"change": 0.51
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutageni... | 0 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:8df230b288fc5829 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 </SMILES> | {"source_smiles": "CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1", "properties": {"plogp": {"source": 1.99, "target": 2.62, "change": 0.63}, "qed": {"source": 0.28, "target": 0.4, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.74, "change": 0.32}, "bbbp": {"source": 0.7, "target": 0.9, "c... | bbbp+drd2+qed | CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 | CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 | {
"plogp": {
"source": 1.99,
"target": 2.62,
"change": 0.63
},
"qed": {
"source": 0.28,
"target": 0.4,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": ... | 0 | train | seen | CNc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 | bbbp+drd2+qed |
mumoinstruct:train:090eebdbb234f557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)cc3Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)cc3Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.83, "target": 0.93, "change": -0.9}, "qed": {"source": 0.29, "target": 0.62, "change": 0.33}, "drd2": {"source": 0.12, "target": 0.56, "change": 0.44}, "bbbp": {"source": 0.58, "target": 0.82, "cha... | bbbp+drd2+qed | OC(CN1CCN(c2ccc(N=Cc3ccc(Cl)cc3Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 1.83,
"target": 0.93,
"change": -0.9
},
"qed": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"drd2": {
"source": 0.12,
"target": 0.56,
"change": 0.44
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:85c3a7ffe912524c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1 </SMILES> | {"source_smiles": "CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1", "properties": {"plogp": {"source": 1.92, "target": -0.04, "change": -1.96}, "qed": {"source": 0.41, "target": 0.76, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.54, "target": 0.84, "cha... | bbbp+drd2+qed | CN1CCc2c(sc3c2C(=O)NC(c2ccc(OC(=O)c4ccc(C(C)(C)C)cc4)cc2)N3)C1 | CN1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1 | {
"plogp": {
"source": 1.92,
"target": -0.04,
"change": -1.96
},
"qed": {
"source": 0.41,
"target": 0.76,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenici... | 1 | train | seen | CN1CCc2c(sc3c2C(=O)NC(c2ccc(O)cc2)N3)C1 | bbbp+drd2+qed |
mumoinstruct:train:bb630033e7429415 | 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(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.62, "target": 2.59, "change": -2.03}, "qed": {"source": 0.09, "target": 0.34, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.37, "target": 0.93, "c... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 4.62,
"target": 2.59,
"change": -2.03
},
"qed": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 0 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:45eedaf921a0bf82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1", "properties": {"plogp": {"source": 3.98, "target": 2.81, "change": -1.17}, "qed": {"source": 0.33, "target": 0.47, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.46, "target": 0.94, "change": 0.48... | bbbp+drd2+qed | COc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1 | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | {
"plogp": {
"source": 3.98,
"target": 2.81,
"change": -1.17
},
"qed": {
"source": 0.33,
"target": 0.47,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.46,
"target": 0.94,
"change": 0.48
},
"mutagenici... | 2 | train | seen | CN(C)CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:09136baee66adffb | 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)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.68, "change": 1.1}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.68,
"change": 1.1
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2d53550e810987f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 0.49, "target": 1.08, "change": 0.59}, "qed": {"source": 0.42, "target": 0.65, "change": 0.23}, "drd2": {"source": 0.08, "target": 0.33, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.62, "change": ... | bbbp+drd2+qed | CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1 | {
"plogp": {
"source": 0.49,
"target": 1.08,
"change": 0.59
},
"qed": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"drd2": {
"source": 0.08,
"target": 0.33,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C#N)cc3)C2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:c558c67f5d46a487 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1", "properties": {"plogp": {"source": 3.25, "target": 2.32, "change": -0.93}, "qed": {"source": 0.28, "target": 0.63, "change": 0.35}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.31, "target": 0.95, "change": ... | bbbp+drd2+qed | COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 3.25,
"target": 2.32,
"change": -0.93
},
"qed": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.31,
"target": 0.95,
"change": 0.64
},
"mutagenicity"... | 5 | train | seen | COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:c6b9f6bd8931f5f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[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)c2cc1OCCCN1CC2(COC2)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 1.42, "change": -0.83}, "qed": {"source": 0.21, "target": 0.51, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.61, "target": 0.89, "change": 0... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 | {
"plogp": {
"source": 2.25,
"target": 1.42,
"change": -0.83
},
"qed": {
"source": 0.21,
"target": 0.51,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:9c16f31b1f0c9c1b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CN(Cc2ccc(F)cc2)CC(n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(F)cc3)CC(CO)O2)CC1 </SMILES> | {"source_smiles": "OCC1CN(Cc2ccc(F)cc2)CC(n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1", "properties": {"plogp": {"source": 0.31, "target": -1.19, "change": -1.5}, "qed": {"source": 0.43, "target": 0.63, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.63, "target": 0.86, "change": 0.23... | bbbp+drd2+qed | OCC1CN(Cc2ccc(F)cc2)CC(n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1 | CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(F)cc3)CC(CO)O2)CC1 | {
"plogp": {
"source": 0.31,
"target": -1.19,
"change": -1.5
},
"qed": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(F)cc3)CC(CO)O2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:01bfc63b330dabcb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respo... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -17.52, "change": 10.47}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"so... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -17.52,
"change": 10.47
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutage... | 2 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+qed |
mumoinstruct:train:c4ea15601c41c5b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN(Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> C=CCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "C=CCN(Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.1, "target": 0.55, "change": -0.55}, "qed": {"source": 0.09, "target": 0.56, "change": 0.47}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.55, "target": 0.... | bbbp+drd2+qed | C=CCN(Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | C=CCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.1,
"target": 0.55,
"change": -0.55
},
"qed": {
"source": 0.09,
"target": 0.56,
"change": 0.47
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.55,
"target": 0.91,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | C=CCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:faa6fdb6d5b762c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.1, "change": 2.5}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.81, "chang... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.1,
"change": 2.5
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenici... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:7fb5a251d18b4188 | 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(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -19.06, "change": 0.45}, "qed": {"source": 0.4, "target": 0.54, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.58, "change": 0.49}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -19.51,
"target": -19.06,
"change": 0.45
},
"qed": {
"source": 0.4,
"target": 0.54,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.58,
"change": 0.49
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutageni... | 4 | train | seen | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:c1437c45c6074149 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.64, "target": 1.95, "change": -1.69}, "qed": {"source": 0.16, "target": 0.43, "change": 0.27}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.63, "target": 0.94, ... | bbbp+drd2+qed | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCOCC1 | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3.64,
"target": 1.95,
"change": -1.69
},
"qed": {
"source": 0.16,
"target": 0.43,
"change": 0.27
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | COc1cc2c(Oc3ccc(N)cc3F)ccnc2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:2b10c54fe7828e71 | 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)NCc1ccccc1OC </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)NCc1ccccc1OC", "properties": {"plogp": {"source": 1.17, "target": 0.53, "change": -0.64}, "qed": {"source": 0.39, "target": 0.73, "change": 0.34}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.68, "target": 0.97, "change... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccccc1OC | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.17,
"target": 0.53,
"change": -0.64
},
"qed": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenici... | 5 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:af619324faf50dfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 </SMILES> | {"source_smiles": "CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1", "properties": {"plogp": {"source": 3.83, "target": 2.84, "change": -0.99}, "qed": {"source": 0.2, "target": 0.36, "change": 0.16}, "drd2": {"source": 0.12, "target": 0.39, "change": 0.27}, "bbbp": {"source": 0.62, "target": 0.94, ... | bbbp+drd2+qed | CC(C)N1CCC(NC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | {
"plogp": {
"source": 3.83,
"target": 2.84,
"change": -0.99
},
"qed": {
"source": 0.2,
"target": 0.36,
"change": 0.16
},
"drd2": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | CC(C)N1CCC(NC(=O)c2cc3cc(F)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c4b8e770edd8ebf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12", "properties": {"plogp": {"source": 0.82, "target": 0.99, "change": 0.17}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.48, "change": 0.42}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutagenicity... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCNCCO)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 | {
"plogp": {
"source": 0.82,
"target": 0.99,
"change": 0.17
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.48,
"change": 0.42
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 | bbbp+drd2+qed |
mumoinstruct:train:054ce6bb6b639e44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> Cc1c(-c2ccc(OCCN3CCN(C)CC3)cc2)[nH]c2ccccc2c1=O </SMILES> | {"source_smiles": "Cc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O", "properties": {"plogp": {"source": 2.03, "target": 1.7, "change": -0.33}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutagenic... | bbbp+drd2+qed | Cc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O | Cc1c(-c2ccc(OCCN3CCN(C)CC3)cc2)[nH]c2ccccc2c1=O | {
"plogp": {
"source": 2.03,
"target": 1.7,
"change": -0.33
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicity": ... | 4 | train | seen | Cc1c(-c2ccc(OCCN3CCN(C)CC3)cc2)[nH]c2ccccc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:b13c14c0a632e1c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)nc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCOC1=CCC(c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)=CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)nc3c2)CC1", "properties": {"plogp": {"source": 1.65, "target": 1.88, "change": 0.23}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.51, "change": 0.38}, "bbbp": {"source": 0.2, "target": 0.4, "change... | bbbp+drd2+qed | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)nc3c2)CC1 | CCOC1=CCC(c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)=CC1 | {
"plogp": {
"source": 1.65,
"target": 1.88,
"change": 0.23
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.51,
"change": 0.38
},
"bbbp": {
"source": 0.2,
"target": 0.4,
"change": 0.2
},
"mutagenicity":... | 2 | train | seen | CCOC1=CCC(c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)=CC1 | bbbp+drd2+qed |
mumoinstruct:train:7c4b77390d925f3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.61, "target": 1.33, "change": -0.28}, "qed": {"source": 0.4, "target": 0.62, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.59, "target": 0.91, "change": 0.32... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.61,
"target": 1.33,
"change": -0.28
},
"qed": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.59,
"target": 0.91,
"change": 0.32
},
"mutagenicity... | 2 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:eb2aa66dccc85fd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCC(NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CCc1ccccc1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CN(C)CCC(NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 3.17, "target": 2.23, "change": -0.94}, "qed": {"source": 0.53, "target": 0.81, "change": 0.28}, "drd2": {"source": 0.14, "target": 0.34, "change": 0.2}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.26}, "mut... | bbbp+drd2+qed | CN(C)CCC(NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 | CCc1ccccc1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1 | {
"plogp": {
"source": 3.17,
"target": 2.23,
"change": -0.94
},
"qed": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"drd2": {
"source": 0.14,
"target": 0.34,
"change": 0.2
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | CCc1ccccc1C(=O)NC(CCN(C)C)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:e24c82f23e548418 | 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(=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": 0.62, "change": 0.48}, "qed": {"source": 0.59, "target": 0.86, "change": 0.27}, "drd2": {"source": 0.3, "target": 0.96, "change": 0.66}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 0.62,
"change": 0.48
},
"qed": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"drd2": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8ab82aac6a6977ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccccc5Cl)o4)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccccc5Cl)o4)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 1.76, "target": 1.82, "change": 0.06}, "qed": {"source": 0.43, "target": 0.68, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.96, "change": 0.95}, "bbbp": {"source": 0.23, "target": 0.64, "cha... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(-c5ccccc5Cl)o4)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 1.76,
"target": 1.82,
"change": 0.06
},
"qed": {
"source": 0.43,
"target": 0.68,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.96,
"change": 0.95
},
"bbbp": {
"source": 0.23,
"target": 0.64,
"change": 0.41
},
"mutagenicit... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:fa78f1571edbc49b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nc3c(N4CCN(Cc5cscn5)CC4)c(Br)cnc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> COc1ccc(-c2nc3c(N4CCN(CC5CC5)CC4)c(Br)cnc3[nH]2)cc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nc3c(N4CCN(Cc5cscn5)CC4)c(Br)cnc3[nH]2)cc1", "properties": {"plogp": {"source": 1.71, "target": 1.76, "change": 0.05}, "qed": {"source": 0.46, "target": 0.65, "change": 0.19}, "drd2": {"source": 0.33, "target": 0.86, "change": 0.53}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}... | bbbp+drd2+qed | COc1ccc(-c2nc3c(N4CCN(Cc5cscn5)CC4)c(Br)cnc3[nH]2)cc1 | COc1ccc(-c2nc3c(N4CCN(CC5CC5)CC4)c(Br)cnc3[nH]2)cc1 | {
"plogp": {
"source": 1.71,
"target": 1.76,
"change": 0.05
},
"qed": {
"source": 0.46,
"target": 0.65,
"change": 0.19
},
"drd2": {
"source": 0.33,
"target": 0.86,
"change": 0.53
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | COc1ccc(-c2nc3c(N4CCN(CC5CC5)CC4)c(Br)cnc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:2d3348cafb2cdc6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)cc1", "properties": {"plogp": {"source": -1.32, "target": -1.79, "change": -0.47}, "qed": {"source": 0.41, "target": 0.71, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.31, "target": 0.73, "cha... | bbbp+drd2+qed | COc1ccc(NC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)cc1 | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | {
"plogp": {
"source": -1.32,
"target": -1.79,
"change": -0.47
},
"qed": {
"source": 0.41,
"target": 0.71,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.31,
"target": 0.73,
"change": 0.42
},
"mutagenic... | 4 | train | seen | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f89429e1d2d609de | 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(N)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": 1.56, "change": 0.14}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.39, "target": 0.88, "change"... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.42,
"target": 1.56,
"change": 0.14
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.39,
"target": 0.88,
"change": 0.49
},
"mutagenicit... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:00d68b393ee1ff62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1", "properties": {"plogp": {"source": 2.88, "target": 2.08, "change": -0.8}, "qed": {"source": 0.47, "target": 0.7, "change": 0.23}, "drd2": {"source": 0.37, "target": 0.79, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.92, "change"... | bbbp+drd2+qed | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Oc4ccccc4)cc3)CC2)CC1 | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1 | {
"plogp": {
"source": 2.88,
"target": 2.08,
"change": -0.8
},
"qed": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"drd2": {
"source": 0.37,
"target": 0.79,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity"... | 0 | train | seen | O=S(=O)(c1ccccc1Cl)N1CCC(N2CCC(O)(c3ccc(Cl)c(F)c3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ee104f37b4eaef19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)CC1CC1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1", "properties": {"plogp": {"source": 1.85, "target": 1.65, "change": -0.2}, "qed": {"source": 0.3, "target": 0.41, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.59, "change": 0.52}, "bbbp": {"source": 0.6, "target": 0.91, "change":... | bbbp+drd2+qed | O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1ccco1 | O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)CC1CC1 | {
"plogp": {
"source": 1.85,
"target": 1.65,
"change": -0.2
},
"qed": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.59,
"change": 0.52
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity"... | 4 | train | seen | O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)CC1CC1 | bbbp+drd2+qed |
mumoinstruct:train:70dbb5fcff79fffd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)C(=O)c5cccn5C)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)C(=O)c5cccn5C)cc4)c3)[nH]c12", "properties": {"plogp": {"source": 2.88, "target": 2.47, "change": -0.41}, "qed": {"source": 0.29, "target": 0.48, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.55, "target": 0.83, "change"... | bbbp+drd2+qed | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)C(=O)c5cccn5C)cc4)c3)[nH]c12 | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)[nH]c12 | {
"plogp": {
"source": 2.88,
"target": 2.47,
"change": -0.41
},
"qed": {
"source": 0.29,
"target": 0.48,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.55,
"target": 0.83,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:467e14b8ec2af6eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.06, "change": 2.54}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.58, "change": 0.52}, "bbbp": {"source": 0.52, "target": 0.81, "chan... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.06,
"change": 2.54
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.58,
"change": 0.52
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 2 | train | seen | O=C(C=Cc1ccccc1Cl)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:15ae8f7487301908 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCNc4ccccn4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1", "properties": {"plogp": {"source": 1.81, "target": 0.62, "change": -1.19}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.11, "target": 0.65, "change": 0.54}, "bbbp": {"source": 0.26, "target": 0.75, "chan... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cccc(C(=O)c5ccccc5)c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCCNc4ccccn4)CC3)c2c1 | {
"plogp": {
"source": 1.81,
"target": 0.62,
"change": -1.19
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.11,
"target": 0.65,
"change": 0.54
},
"bbbp": {
"source": 0.26,
"target": 0.75,
"change": 0.49
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCNc4ccccn4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:1c38a36e78e783e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.62, "change": 1.04}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.3... | bbbp+drd2+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.62,
"change": 1.04
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity":... | 2 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:88b162b9188299a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)N(C)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)N(C)c1ccccc1", "properties": {"plogp": {"source": -0.1, "target": 0.32, "change": 0.42}, "qed": {"source": 0.45, "target": 0.9, "change": 0.45}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.4, "target": 0.82, "change... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)N(C)c1ccccc1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -0.1,
"target": 0.32,
"change": 0.42
},
"qed": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity"... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+qed |
mumoinstruct:train:004b6e40a5c1cc33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1cc2c(cc1F)CNCC2 </SMILES> | {"source_smiles": "O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cc1F", "properties": {"plogp": {"source": 2.56, "target": 0.68, "change": -1.88}, "qed": {"source": 0.4, "target": 0.61, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.55, "target": 0.76, "change":... | bbbp+drd2+qed | O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc(-c2ccccc2)cc1F | O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1cc2c(cc1F)CNCC2 | {
"plogp": {
"source": 2.56,
"target": 0.68,
"change": -1.88
},
"qed": {
"source": 0.4,
"target": 0.61,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.55,
"target": 0.76,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | O=C1C(NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1cc2c(cc1F)CNCC2 | bbbp+drd2+qed |
mumoinstruct:train:0ab2847877f3b302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1", "properties": {"plogp": {"source": 1.67, "target": 1.15, "change": -0.52}, "qed": {"source": 0.44, "target": 0.61, "change": 0.17}, "drd2": {"source": 0.22, "target": 0.51, "change": 0.29}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0... | bbbp+drd2+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1 | CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.67,
"target": 1.15,
"change": -0.52
},
"qed": {
"source": 0.44,
"target": 0.61,
"change": 0.17
},
"drd2": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenici... | 2 | train | seen | CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4e81786d13b3cdcb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 </SMILES> | {"source_smiles": "COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)c1", "properties": {"plogp": {"source": -1.45, "target": -1.79, "change": -0.34}, "qed": {"source": 0.39, "target": 0.71, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.28, "target": 0.73, "c... | bbbp+drd2+qed | COc1cccc(CCC(=O)N2CCCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC2)c1 | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | {
"plogp": {
"source": -1.45,
"target": -1.79,
"change": -0.34
},
"qed": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.28,
"target": 0.73,
"change": 0.45
},
"mutageni... | 2 | train | seen | CCCN1CCCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4e7ff55551083cac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC(C)(C)C", "properties": {"plogp": {"source": 0.02, "target": -0.6, "change": -0.62}, "qed": {"source": 0.56, "target": 0.78, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.48, "target": 0.69, "change": 0.... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)NC(C)(C)C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": 0.02,
"target": -0.6,
"change": -0.62
},
"qed": {
"source": 0.56,
"target": 0.78,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"mutagenici... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:1bb46ce8c265e661 | 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(N)=O)C(=O)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)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": -0.6, "change": 1.33}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.26, "target": 0.69, "chang... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.93,
"target": -0.6,
"change": 1.33
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenici... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:0db5e6556589086f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321", "properties": {"plogp": {"source": -4.24, "target": -1.68, "change": 2.56}, "qed": {"source": 0.47, "target": 0.91, "change": 0.44}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0... | bbbp+drd2+qed | COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | {
"plogp": {
"source": -4.24,
"target": -1.68,
"change": 2.56
},
"qed": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenic... | 5 | train | seen | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | bbbp+drd2+qed |
mumoinstruct:train:5c08dfdda08552c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)OCCOCCOCCNC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)OCCOCCOCCNC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1", "properties": {"plogp": {"source": -20.16, "target": -20.63, "change": -0.47}, "qed": {"source": 0.21, "target": 0.74, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.68, "target... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)OCCOCCOCCNC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.16,
"target": -20.63,
"change": -0.47
},
"qed": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagen... | 5 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
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