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:c0fa571d99d67aaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(S(C)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(S(C)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.69, "target": 0.54, "change": -0.15}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.72, "target": 0.94, "ch... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(S(C)(=O)=O)cc2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 0.69,
"target": 0.54,
"change": -0.15
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:9cbfa59ec815b99d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1", "properties": {"plogp": {"source": 1.82, "target": 1.56, "change": -0.26}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.65, "target": 0.88,... | bbbp+drd2+qed | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 1.82,
"target": 1.56,
"change": -0.26
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dd7f093b8f06a4df | 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)C3Oc4cccc5c4C31CCN(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": -18.7, "change": 9.29}, "qed": {"source": 0.29, "target": 0.69, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"sourc... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.7,
"change": 9.29
},
"qed": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenic... | 5 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+qed |
mumoinstruct:train:74a109b682a40adc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc2c(c1)C(=CCn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc2c(c1)C(=CCn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2", "properties": {"plogp": {"source": -1.4, "target": -2.24, "change": -0.84}, "qed": {"source": 0.5, "target": 0.91, "change": 0.41}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.21, "target": 0.85, "change": 0.6... | bbbp+drd2+qed | O=C(O)c1ccc2c(c1)C(=CCn1cnc3cc(C(=O)O)ccc31)c1ccccc1CO2 | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | {
"plogp": {
"source": -1.4,
"target": -2.24,
"change": -0.84
},
"qed": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.21,
"target": 0.85,
"change": 0.64
},
"mutagenicit... | 1 | train | seen | CN1CCN(CC=C2c3ccccc3COc3ccc(C(=O)O)cc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2eca38ef812ceed6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(Br)ccc2C#N)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(Br)ccc2C#N)n1", "properties": {"plogp": {"source": 2.56, "target": 1.29, "change": -1.27}, "qed": {"source": 0.36, "target": 0.64, "change": 0.28}, "drd2": {"source": 0.33, "target": 0.58, "change": 0.25}, "bbbp": {"source": 0.64, "target": 0.87, "... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cc(Br)ccc2C#N)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": 2.56,
"target": 1.29,
"change": -1.27
},
"qed": {
"source": 0.36,
"target": 0.64,
"change": 0.28
},
"drd2": {
"source": 0.33,
"target": 0.58,
"change": 0.25
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 5 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:93a728b93e21aa88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -25.06, "change": 3.91}, "qed": {"source": 0.27, "target": 0.43, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.55, "... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -25.06,
"change": 3.91
},
"qed": {
"source": 0.27,
"target": 0.43,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c(-c4ccccc4)cn2Cc2ccccc2)CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:cb3868313f71704d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 2.66, "change": 0.98}, "qed": {"source": 0.24, "target": 0.38, "change": 0.14}, "drd2": {"source": 0.36, "target": 0.65, "change": 0.29}, "bbbp": {"source": 0.47, "target": 0.85, "ch... | bbbp+drd2+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.68,
"target": 2.66,
"change": 0.98
},
"qed": {
"source": 0.24,
"target": 0.38,
"change": 0.14
},
"drd2": {
"source": 0.36,
"target": 0.65,
"change": 0.29
},
"bbbp": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"mutagenicit... | 4 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCC(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:2f48ee78bc38ad31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> COc1cc(CNCCCN2CCOCC2)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC", "properties": {"plogp": {"source": 2.83, "target": 1.68, "change": -1.15}, "qed": {"source": 0.34, "target": 0.48, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.78, "change": 0.38}, "mutag... | bbbp+drd2+qed | COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC | COc1cc(CNCCCN2CCOCC2)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 2.83,
"target": 1.68,
"change": -1.15
},
"qed": {
"source": 0.34,
"target": 0.48,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"mutagenicity... | 0 | train | seen | COc1cc(CNCCCN2CCOCC2)ccc1OCc1ccc(Cl)nc1 | bbbp+drd2+qed |
mumoinstruct:train:512d7307a5d01643 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.45, "target": 2.8, "change": 0.35}, "qed": {"source": 0.3, "target": 0.43, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.55, "target": 0.81, "change": 0.26},... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.8,
"change": 0.35
},
"qed": {
"source": 0.3,
"target": 0.43,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.55,
"target": 0.81,
"change": 0.26
},
"mutagenicity"... | 1 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:a9af8f1c1d36964f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc6ccccc6cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1", "properties": {"plogp": {"source": -18.89, "target": -25.25, "change": -6.36}, "qed": {"source": 0.16, "target": 0.4, "change": 0.24}, "drd2": {"source": 0.18, "target": 0.85, "change": 0.67}, "bbbp": {"source": 0.67, "tar... | bbbp+drd2+qed | NC(=NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)NCc1ccccc1 | Oc1ccc2c3c1OC1c4[nH]c5cc6ccccc6cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -18.89,
"target": -25.25,
"change": -6.36
},
"qed": {
"source": 0.16,
"target": 0.4,
"change": 0.24
},
"drd2": {
"source": 0.18,
"target": 0.85,
"change": 0.67
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagen... | 2 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc6ccccc6cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:a8cbea9b118446aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1", "properties": {"plogp": {"source": 1.99, "target": 2.24, "change": 0.25}, "qed": {"source": 0.4, "target": 0.63, "change": 0.23}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.44, "target": 0.73, "change... | bbbp+drd2+qed | Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1 | CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1 | {
"plogp": {
"source": 1.99,
"target": 2.24,
"change": 0.25
},
"qed": {
"source": 0.4,
"target": 0.63,
"change": 0.23
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.44,
"target": 0.73,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f813f96805bfd17a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> OCCN1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1", "properties": {"plogp": {"source": 3.56, "target": 2.78, "change": -0.78}, "qed": {"source": 0.28, "target": 0.41, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.48, "change": 0.35}, "bbbp": {"source": 0.58, "target": 0... | bbbp+drd2+qed | N#Cc1ccc(N2CCN(Cc3cccc(-c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cc4)c3)CC2)nc1 | OCCN1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 | {
"plogp": {
"source": 3.56,
"target": 2.78,
"change": -0.78
},
"qed": {
"source": 0.28,
"target": 0.41,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.48,
"change": 0.35
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenici... | 1 | train | seen | OCCN1CCN(Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:31890210d17f4ac5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2C)CC1 </SMILES> | {"source_smiles": "Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1", "properties": {"plogp": {"source": 1.83, "target": 1.29, "change": -0.54}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.36, "target": 0.59, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "m... | bbbp+drd2+qed | Cc1ccccc1N1CCN(CC(O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 | CCC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2C)CC1 | {
"plogp": {
"source": 1.83,
"target": 1.29,
"change": -0.54
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.36,
"target": 0.59,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicit... | 2 | train | seen | CCC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f6d064cebf0d0eb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of t... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1O", "properties": {"plogp": {"source": -0.04, "target": 0.44, "change": 0.48}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.19, "target": 0.49, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {... | bbbp+drd2+qed | C=C1CC2C3CCc4cc(O)ccc4C3CCC2(C)C1O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -0.04,
"target": 0.44,
"change": 0.48
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 0.49,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+qed |
mumoinstruct:train:7b736cadeb4ad78d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=Cc1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=CCCN1CCNCC1 </SMILES> | {"source_smiles": "Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=Cc1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1", "properties": {"plogp": {"source": 2.04, "target": 1.36, "change": -0.68}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.41, "target": 0.79, ... | bbbp+drd2+qed | Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=Cc1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 | Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=CCCN1CCNCC1 | {
"plogp": {
"source": 2.04,
"target": 1.36,
"change": -0.68
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.41,
"target": 0.79,
"change": 0.38
},
"mutagenicit... | 2 | train | seen | Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1C=CCCN1CCNCC1 | 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> CC(C)(O)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 0.19, "change": -0.39}, "qed": {"source": 0.55, "target": 0.74, "change": 0.19}, "drd2": {"source": 0.25, "target": 0.89, "change": 0.64}, "bbbp": {"source": 0.71, "target": 0.91, ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | CC(C)(O)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.58,
"target": 0.19,
"change": -0.39
},
"qed": {
"source": 0.55,
"target": 0.74,
"change": 0.19
},
"drd2": {
"source": 0.25,
"target": 0.89,
"change": 0.64
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CC(C)(O)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:892baafed00dd347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 1.94, "change": 0.28}, "qed": {"source": 0.24, "target": 0.44, "change": 0.2}, "drd2": {"source": 0.38, "target": 0.94, "change": 0.56}, "bbbp": {"source": 0.36, "target": 0.73, "cha... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2F)CC1 | {
"plogp": {
"source": 1.66,
"target": 1.94,
"change": 0.28
},
"qed": {
"source": 0.24,
"target": 0.44,
"change": 0.2
},
"drd2": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"bbbp": {
"source": 0.36,
"target": 0.73,
"change": 0.37
},
"mutagenicity... | 4 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:a8da7015987fc732 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 3.77, "target": 3.3, "change": -0.47}, "qed": {"source": 0.15, "target": 0.43, "change": 0.28}, "drd2": {"source": 0.1, "target": 0.86, "change": 0.76}, "bbbp": {"source": 0.57, "target": 0.97, "ch... | bbbp+drd2+qed | COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 3.77,
"target": 3.3,
"change": -0.47
},
"qed": {
"source": 0.15,
"target": 0.43,
"change": 0.28
},
"drd2": {
"source": 0.1,
"target": 0.86,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity"... | 0 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:758d6c5efde29186 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES> | {"source_smiles": "Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1", "properties": {"plogp": {"source": 3.08, "target": 2.11, "change": -0.97}, "qed": {"source": 0.17, "target": 0.54, "change": 0.37}, "drd2": {"source": 0.14, "target": 0.35, "change": 0.21}, "bbbp": {"source": 0.71, "target": 0.97, "chan... | bbbp+drd2+qed | Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1 | CC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | {
"plogp": {
"source": 3.08,
"target": 2.11,
"change": -0.97
},
"qed": {
"source": 0.17,
"target": 0.54,
"change": 0.37
},
"drd2": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 2 | train | seen | CC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ee7f5b76d128f5ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1ccc2[nH]cnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation o... | <SMILES> COc1ccccc1OCCNCC(O)COc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1ccc2[nH]cnc2c1", "properties": {"plogp": {"source": 0.24, "target": 0.92, "change": 0.68}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.17, "target": 0.46, "change": 0.29}, "bbbp": {"source": 0.43, "target": 0.65, "change": 0.22}, "mutagenicity"... | bbbp+drd2+qed | COc1ccccc1OCCNCC(O)COc1ccc2[nH]cnc2c1 | COc1ccccc1OCCNCC(O)COc1ccccc1 | {
"plogp": {
"source": 0.24,
"target": 0.92,
"change": 0.68
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.17,
"target": 0.46,
"change": 0.29
},
"bbbp": {
"source": 0.43,
"target": 0.65,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | COc1ccccc1OCCNCC(O)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:b565f21bdeface06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=Cc3ccc(F)cc3)C(F)(F)F)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=Cc3ccc(F)cc3)C(F)(F)F)c2)n1", "properties": {"plogp": {"source": 3.48, "target": 2.5, "change": -0.98}, "qed": {"source": 0.15, "target": 0.36, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.42, "change": 0.33}, "bbbp": {"source": 0.32, "targ... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(=Cc3ccc(F)cc3)C(F)(F)F)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 3.48,
"target": 2.5,
"change": -0.98
},
"qed": {
"source": 0.15,
"target": 0.36,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.42,
"change": 0.33
},
"bbbp": {
"source": 0.32,
"target": 0.62,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:5acd3453825c904f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)CC1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)CC1C </SMILES> | {"source_smiles": "C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)CC1C", "properties": {"plogp": {"source": 1.34, "target": 1.57, "change": 0.23}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.09, "target": 0.34, "change": 0.25}, "bbbp": {"source": 0.62, "target": 0.... | bbbp+drd2+qed | C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc([N+](=O)[O-])cc3)c2)CC1C | C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)CC1C | {
"plogp": {
"source": 1.34,
"target": 1.57,
"change": 0.23
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.09,
"target": 0.34,
"change": 0.25
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | C=CCN1CC(C)N(C(c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)CC1C | bbbp+drd2+qed |
mumoinstruct:train:47efce6b2cc454b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1", "properties": {"plogp": {"source": -1.83, "target": -1.8, "change": 0.03}, "qed": {"source": 0.61, "target": 0.84, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.64, "target": 0.94, "change": 0... | bbbp+drd2+qed | CNS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)cc1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 | {
"plogp": {
"source": -1.83,
"target": -1.8,
"change": 0.03
},
"qed": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0b2ef53167493586 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)F </SMILES> | {"source_smiles": "O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 3.25, "target": 1.57, "change": -1.68}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.19, "target": 0.83, "change": 0.64}, "bbbp": {"source": 0.62, "target": 0.95, "chan... | bbbp+drd2+qed | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)F | {
"plogp": {
"source": 3.25,
"target": 1.57,
"change": -1.68
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.19,
"target": 0.83,
"change": 0.64
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)NC(c1ccc(Cl)cc1)C(F)F | bbbp+drd2+qed |
mumoinstruct:train:1cd41c46a13e8191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(F)cc3)C1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2", "properties": {"plogp": {"source": 2.37, "target": 1.46, "change": -0.91}, "qed": {"source": 0.32, "target": 0.58, "change": 0.26}, "drd2": {"source": 0.18, "target": 0.77, "change": 0.59}, "bbbp": {"source": 0.72, "target": 0.98, "change... | bbbp+drd2+qed | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(F)cc3)C1)CC2 | {
"plogp": {
"source": 2.37,
"target": 1.46,
"change": -0.91
},
"qed": {
"source": 0.32,
"target": 0.58,
"change": 0.26
},
"drd2": {
"source": 0.18,
"target": 0.77,
"change": 0.59
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenici... | 5 | train | seen | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(F)cc3)C1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:4d39f785d327ad7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.5, "target": 0.47, "change": 0.97}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.17, "target": 0.66, "chang... | bbbp+drd2+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=Cc4ccc(CO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.5,
"target": 0.47,
"change": 0.97
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.17,
"target": 0.66,
"change": 0.49
},
"mutagenicity":... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:dba154cd81412f71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -27.22, "change": -5.54}, "qed": {"source": 0.52, "target": 0.86, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.88, "change": 0.85}, "bbbp": {"source": 0.76, "target": 0.99, ... | bbbp+drd2+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -21.68,
"target": -27.22,
"change": -5.54
},
"qed": {
"source": 0.52,
"target": 0.86,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.88,
"change": 0.85
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutage... | 1 | train | seen | Oc1ccc2c3c1OC1C(F)CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:ecc46ca1f0edc9c9 | 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=CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1", "properties": {"plogp": {"source": 4.79, "target": 2.73, "change": -2.06}, "qed": {"source": 0.21, "target": 0.49, "change": 0.28}, "drd2": {"source": 0.11, "target": 0.47, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.99, "change":... | bbbp+drd2+qed | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 | C=CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"plogp": {
"source": 4.79,
"target": 2.73,
"change": -2.06
},
"qed": {
"source": 0.21,
"target": 0.49,
"change": 0.28
},
"drd2": {
"source": 0.11,
"target": 0.47,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenici... | 4 | train | seen | C=CC[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | bbbp+drd2+qed |
mumoinstruct:train:f4731229adf7664d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CN1CCN(c2cccc3c2CC(NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1 </SMILES> | {"source_smiles": "O=C(NC1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1", "properties": {"plogp": {"source": 0.57, "target": 0.15, "change": -0.42}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.69, "change": 0.68}, "bbbp": {"source": 0.62, "target": 0.92, "change": 0.... | bbbp+drd2+qed | O=C(NC1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1 | CN1CCN(c2cccc3c2CC(NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1 | {
"plogp": {
"source": 0.57,
"target": 0.15,
"change": -0.42
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.69,
"change": 0.68
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2cccc3c2CC(NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0aaafacfdb47745d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 </SMILES> | {"source_smiles": "COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1", "properties": {"plogp": {"source": -0.21, "target": 0.17, "change": 0.38}, "qed": {"source": 0.47, "target": 0.58, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.62, "change... | bbbp+drd2+qed | COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)cc1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | {
"plogp": {
"source": -0.21,
"target": 0.17,
"change": 0.38
},
"qed": {
"source": 0.47,
"target": 0.58,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"mutagenicity"... | 0 | train | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | bbbp+drd2+qed |
mumoinstruct:train:f25b854636e9abb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1C", "properties": {"plogp": {"source": 1.28, "target": 1.85, "change": 0.57}, "qed": {"source": 0.4, "target": 0.59, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0.... | bbbp+drd2+qed | Cc1nc(S(=O)(=O)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1C | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.28,
"target": 1.85,
"change": 0.57
},
"qed": {
"source": 0.4,
"target": 0.59,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenicity": ... | 0 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1824f39fe8ceba07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)CC5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)CC5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.87, "target": 2.28, "change": -0.59}, "qed": {"source": 0.25, "target": 0.57, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0.51, "target": 0.88,... | bbbp+drd2+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(N5CCC(N)CC5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.87,
"target": 2.28,
"change": -0.59
},
"qed": {
"source": 0.25,
"target": 0.57,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.88,
"change": 0.37
},
"mutagenici... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(N4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+qed |
mumoinstruct:train:d05b737589678d48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 </SMILES> | {"source_smiles": "Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN(C)C)cc1", "properties": {"plogp": {"source": 3.45, "target": 2.38, "change": -1.07}, "qed": {"source": 0.3, "target": 0.48, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.37, "change": 0.33}, "bbbp": {"source": 0.38, "target": 0.64, "change": ... | bbbp+drd2+qed | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN(C)C)cc1 | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 | {
"plogp": {
"source": 3.45,
"target": 2.38,
"change": -1.07
},
"qed": {
"source": 0.3,
"target": 0.48,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.37,
"change": 0.33
},
"bbbp": {
"source": 0.38,
"target": 0.64,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:621a4bf702349d1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)CC(C)N1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1", "properties": {"plogp": {"source": 0.88, "target": 1.85, "change": 0.97}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.39, "change": 0.34}, "bbbp": {"source": 0.51, "target": 0.85, "c... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3CC(C)NC(C)C3)cc2)cc1 | CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)CC(C)N1 | {
"plogp": {
"source": 0.88,
"target": 1.85,
"change": 0.97
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.39,
"change": 0.34
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | CC1CN(Cc2ccc(-c3ccccc3CN(C)C(=O)Cc3ccc(F)cc3)cc2)CC(C)N1 | bbbp+drd2+qed |
mumoinstruct:train:a86ffe0d91028810 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -4.88, "target": -5.46, "change": -0.58}, "qed": {"source": 0.5, "target": 0.69, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.... | bbbp+drd2+qed | COc1ccc(C2C=CCN(C(=O)Oc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 | COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 | {
"plogp": {
"source": -4.88,
"target": -5.46,
"change": -0.58
},
"qed": {
"source": 0.5,
"target": 0.69,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:602fa3e7216da571 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCNC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.62, "target": 2.22, "change": -0.4}, "qed": {"source": 0.29, "target": 0.79, "change": 0.5}, "drd2": {"source": 0.25, "target": 0.51, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0... | bbbp+drd2+qed | CCNC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 2.62,
"target": 2.22,
"change": -0.4
},
"qed": {
"source": 0.29,
"target": 0.79,
"change": 0.5
},
"drd2": {
"source": 0.25,
"target": 0.51,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:637d02949a7b5cb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1", "properties": {"plogp": {"source": -0.28, "target": 0.97, "change": 1.25}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, ... | bbbp+drd2+qed | O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.28,
"target": 0.97,
"change": 1.25
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenici... | 1 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | bbbp+drd2+qed |
mumoinstruct:train:6f1a353742b9ac74 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.18, "change": 1.35}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | bbbp+drd2+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.18,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:11d83f9161cc9413 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)CCc2ccccc2)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)CCc2ccccc2)C1C5", "properties": {"plogp": {"source": -24.34, "target": -25.68, "change": -1.34}, "qed": {"source": 0.28, "target": 0.59, "change": 0.31}, "drd2": {"source": 0.24, "target": 0.86, "change": 0.62}, "bbbp": {"source": 0.67, "target"... | bbbp+drd2+qed | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(OC(=O)CCc2ccccc2)C1C5 | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 | {
"plogp": {
"source": -24.34,
"target": -25.68,
"change": -1.34
},
"qed": {
"source": 0.28,
"target": 0.59,
"change": 0.31
},
"drd2": {
"source": 0.24,
"target": 0.86,
"change": 0.62
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutage... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2ncc(-c4ccc(Cl)cc4)cc2CC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:9f9b68b03c9d5a76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=NCc1cccc(O)c1)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... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -18.97, "target": -19.11, "change": -0.14}, "qed": {"source": 0.15, "target": 0.56, "change": 0.41}, "drd2": {"source": 0.29, "target": 0.91, "change": 0.62}, "bbbp": {"source": 0.69, "t... | bbbp+drd2+qed | NC(=NCc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -18.97,
"target": -19.11,
"change": -0.14
},
"qed": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"drd2": {
"source": 0.29,
"target": 0.91,
"change": 0.62
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutage... | 2 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:efbdefaa6838f5f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCl)CCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1", "properties": {"plogp": {"source": 4.36, "target": 3.02, "change": -1.34}, "qed": {"source": 0.11, "target": 0.25, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.54, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.94, "change": ... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc3c4ccccc4nc4ccccc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCl)CCCl)c2c1 | {
"plogp": {
"source": 4.36,
"target": 3.02,
"change": -1.34
},
"qed": {
"source": 0.11,
"target": 0.25,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.54,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenici... | 2 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCl)CCCl)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:add87cfb0e47ea23 | 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> CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccccc6)nc5c4)nc3c2)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": 2.43, "change": 0.78}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.42, "change": 0.29}, "bbbp": {"source": 0.2, "target": 0.44, "chang... | bbbp+drd2+qed | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)nc3c2)CC1 | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccccc6)nc5c4)nc3c2)CC1 | {
"plogp": {
"source": 1.65,
"target": 2.43,
"change": 0.78
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.42,
"change": 0.29
},
"bbbp": {
"source": 0.2,
"target": 0.44,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccccc6)nc5c4)nc3c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:759462b3043784de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(Br)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of t... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(Br)C2O", "properties": {"plogp": {"source": 0.1, "target": 0.44, "change": 0.34}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.25, "target": 0.49, "change": 0.24}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicity": {"... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1CC(Br)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": 0.1,
"target": 0.44,
"change": 0.34
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.25,
"target": 0.49,
"change": 0.24
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+qed |
mumoinstruct:train:08aa026b48d32aa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CC1CCC(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1", "properties": {"plogp": {"source": 0.51, "target": 1.25, "change": 0.74}, "qed": {"source": 0.6, "target": 0.9, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mu... | bbbp+drd2+qed | COc1ccc(C(=O)NNC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)cc1 | CC1CCC(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1 | {
"plogp": {
"source": 0.51,
"target": 1.25,
"change": 0.74
},
"qed": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicity":... | 1 | train | seen | CC1CCC(NC(=O)CN2CCC(n3nnc4cc(F)ccc43)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:86967b8600a73fde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc7ccccc67)nc5c4)nc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc7ccccc67)nc5c4)nc3c2)CC1", "properties": {"plogp": {"source": 3.08, "target": 1.7, "change": -1.38}, "qed": {"source": 0.36, "target": 0.81, "change": 0.45}, "drd2": {"source": 0.09, "target": 0.57, "change": 0.48}, "bbbp": {"source": 0.46, "target": 0.92, "chan... | bbbp+drd2+qed | CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc7ccccc67)nc5c4)nc3c2)CC1 | COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 | {
"plogp": {
"source": 3.08,
"target": 1.7,
"change": -1.38
},
"qed": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"drd2": {
"source": 0.09,
"target": 0.57,
"change": 0.48
},
"bbbp": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"mutagenicit... | 5 | train | seen | COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1 | bbbp+drd2+qed |
mumoinstruct:train:605de68f416e47d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1", "properties": {"plogp": {"source": 0.96, "target": 1.66, "change": 0.7}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutag... | bbbp+drd2+qed | CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | {
"plogp": {
"source": 0.96,
"target": 1.66,
"change": 0.7
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:91fc42f9fc57ca6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1", "properties": {"plogp": {"source": 0.92, "target": -0.08, "change": -1.0}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "m... | bbbp+drd2+qed | N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1 | CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1 | {
"plogp": {
"source": 0.92,
"target": -0.08,
"change": -1
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 0 | train | seen | CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4442d57f517af746 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCCCN2CCN(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 val... | <SMILES> OC(CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": 0.06, "target": 0.69, "change": 0.63}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.51, "change": 0.21}, "bbbp": {"source": 0.57, "target": 0.78, "change... | bbbp+drd2+qed | O=[N+]([O-])c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | OC(CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.51,
"change": 0.21
},
"bbbp": {
"source": 0.57,
"target": 0.78,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | OC(CN1CCN(CCCOc2ccccc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:a379dea972c6b966 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 </SMILES> | {"source_smiles": "CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)O)cc2)cc1", "properties": {"plogp": {"source": 0.98, "target": 0.54, "change": -0.44}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.28, "change": 0.2}, "bbbp": {"source": 0.35, "target": 0.94, "change"... | bbbp+drd2+qed | CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)O)cc2)cc1 | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | {
"plogp": {
"source": 0.98,
"target": 0.54,
"change": -0.44
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.28,
"change": 0.2
},
"bbbp": {
"source": 0.35,
"target": 0.94,
"change": 0.59
},
"mutagenicit... | 4 | train | seen | CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:a90e16a4be2fcb91 | 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)c2cc1OCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 1.97, "change": -0.28}, "qed": {"source": 0.21, "target": 0.59, "change": 0.38}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | {
"plogp": {
"source": 2.25,
"target": 1.97,
"change": -0.28
},
"qed": {
"source": 0.21,
"target": 0.59,
"change": 0.38
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:924ffc45e6589912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCc4ccc(OCc5ccccc5)cc4)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCc4ccc(OCc5ccccc5)cc4)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 4.17, "target": 1.62, "change": -2.55}, "qed": {"source": 0.21, "target": 0.7, "change": 0.49}, "drd2": {"source": 0.16, "target": 0.85, "change": 0.69}, "bbbp": {"source": 0.74, "target": 0.98, "change"... | bbbp+drd2+qed | Fc1ccc(Cn2c(NC3CCN(CCc4ccc(OCc5ccccc5)cc4)CC3)nc3ccccc32)cc1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 4.17,
"target": 1.62,
"change": -2.55
},
"qed": {
"source": 0.21,
"target": 0.7,
"change": 0.49
},
"drd2": {
"source": 0.16,
"target": 0.85,
"change": 0.69
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:fb6f1ecc9b23f726 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.82, "change": 3.31}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.96, "change": 0.91}, "bbbp": {"source": 0.24, "target": 0.64, "change": 0.4... | bbbp+drd2+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.82,
"change": 3.31
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.96,
"change": 0.91
},
"bbbp": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+qed |
mumoinstruct:train:106e3016487e3893 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C(=O)C3Cc4ccccc4CN3)CC2)c(C(N)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C)CC2)c(C(N)C(C)C)c1 </SMILES> | {"source_smiles": "Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C(=O)C3Cc4ccccc4CN3)CC2)c(C(N)C(C)C)c1", "properties": {"plogp": {"source": 0.82, "target": 0.99, "change": 0.17}, "qed": {"source": 0.41, "target": 0.7, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.61, "target"... | bbbp+drd2+qed | Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C(=O)C3Cc4ccccc4CN3)CC2)c(C(N)C(C)C)c1 | Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C)CC2)c(C(N)C(C)C)c1 | {
"plogp": {
"source": 0.82,
"target": 0.99,
"change": 0.17
},
"qed": {
"source": 0.41,
"target": 0.7,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.61,
"target": 0.92,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | Cc1ccc(N2CCN(C(=O)C3C(c4ccc(Cl)cc4)CCN3C)CC2)c(C(N)C(C)C)c1 | bbbp+drd2+qed |
mumoinstruct:train:ad637eef4559202d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CNCCOc1ccc(OCc2ccccc2)cc1)COc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "OC(CNCCOc1ccc(OCc2ccccc2)cc1)COc1ccccc1", "properties": {"plogp": {"source": 1.93, "target": 1.01, "change": -0.92}, "qed": {"source": 0.46, "target": 0.69, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutagenicit... | bbbp+drd2+qed | OC(CNCCOc1ccc(OCc2ccccc2)cc1)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": 1.93,
"target": 1.01,
"change": -0.92
},
"qed": {
"source": 0.46,
"target": 0.69,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:4442d57f517af746 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCCCN2CCN(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 val... | <SMILES> OC(CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": 0.06, "target": 0.69, "change": 0.63}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.72, "change": 0.42}, "bbbp": {"source": 0.57, "target": 0.77, "change... | bbbp+drd2+qed | O=[N+]([O-])c1ccc(OCCCN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | OC(CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.72,
"change": 0.42
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenicity":... | 5 | train | seen | OC(CN1CCN(CCCOc2cccc(Br)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:09b9275a9d7b3572 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1", "properties": {"plogp": {"source": -0.68, "target": -1.35, "change": -0.67}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.53, "target": 0.99, "change"... | bbbp+drd2+qed | O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 | CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -0.68,
"target": -1.35,
"change": -0.67
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.53,
"target": 0.99,
"change": 0.46
},
"mutageni... | 4 | train | seen | CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:cf2f2c9130630d2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(C(F)(F)F)c3)ccc2OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only co... | <SMILES> CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 </SMILES> | {"source_smiles": "COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(C(F)(F)F)c3)ccc2OC)c1", "properties": {"plogp": {"source": 4.15, "target": 3.37, "change": -0.78}, "qed": {"source": 0.2, "target": 0.46, "change": 0.26}, "drd2": {"source": 0.09, "target": 0.64, "change": 0.55}, "bbbp": {"source": 0.72, "target": ... | bbbp+drd2+qed | COc1cccc(-c2cc(C(=O)NCCc3ccc(OC4CCN(C)CC4)cc3-c3cccc(C(F)(F)F)c3)ccc2OC)c1 | CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | {
"plogp": {
"source": 4.15,
"target": 3.37,
"change": -0.78
},
"qed": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"drd2": {
"source": 0.09,
"target": 0.64,
"change": 0.55
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | CN1CCC(Oc2ccc(CCNC(=O)c3ccccc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ad6ae80ed191dbc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 4.2, "target": 4.04, "change": -0.16}, "qed": {"source": 0.21, "target": 0.35, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.61, "target": 0.91, "change... | bbbp+drd2+qed | CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 4.2,
"target": 4.04,
"change": -0.16
},
"qed": {
"source": 0.21,
"target": 0.35,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:81f208a55711c7ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.45, "target": 2.43, "change": -0.02}, "qed": {"source": 0.3, "target": 0.48, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.43, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.81, "change": 0.26... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.45,
"target": 2.43,
"change": -0.02
},
"qed": {
"source": 0.3,
"target": 0.48,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.43,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.81,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:afd1153a696fffbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CC1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.89, "target": 1.66, "change": -0.23}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.45, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.97,... | bbbp+drd2+qed | CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CC1 | {
"plogp": {
"source": 1.89,
"target": 1.66,
"change": -0.23
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.45,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C1CC1 | bbbp+drd2+qed |
mumoinstruct:train:6ae8c229934f827c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -3.45, "change": 0.74}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "m... | bbbp+drd2+qed | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | CN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1 | {
"plogp": {
"source": -4.19,
"target": -3.45,
"change": 0.74
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenic... | 5 | train | seen | CN1CCN(C2=Nc3ccc(F)cc3Nc3nn(C)cc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:02d39e3718e6c4bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.28, "change": 1.21}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, ... | bbbp+drd2+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.28,
"change": 1.21
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicity":... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:1a5fae5ad2181333 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 1.25, "target": 1.56, "change": 0.31}, "qed": {"source": 0.44, "target": 0.6, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.55, "target": 0.88, "... | bbbp+drd2+qed | O=C(c1ccccn1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 1.25,
"target": 1.56,
"change": 0.31
},
"qed": {
"source": 0.44,
"target": 0.6,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenicity... | 5 | train | seen | CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:8c66b19b0596f982 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Br)cc3)C1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2", "properties": {"plogp": {"source": 2.37, "target": 1.85, "change": -0.52}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.18, "target": 0.77, "change": 0.59}, "bbbp": {"source": 0.72, "target": 0.96, "change"... | bbbp+drd2+qed | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(OCc4ccccc4)cc3)C1)CC2 | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Br)cc3)C1)CC2 | {
"plogp": {
"source": 2.37,
"target": 1.85,
"change": -0.52
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.18,
"target": 0.77,
"change": 0.59
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | COc1cc2c(cc1OC)C(=O)N(C1CCCN(CCCOc3ccc(Br)cc3)C1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:623738879c656da1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F </SMILES> | {"source_smiles": "O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1ccncc1", "properties": {"plogp": {"source": -0.08, "target": -1.53, "change": -1.45}, "qed": {"source": 0.26, "target": 0.61, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.62, "target": 0.88, ... | bbbp+drd2+qed | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1ccncc1 | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F | {
"plogp": {
"source": -0.08,
"target": -1.53,
"change": -1.45
},
"qed": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutageni... | 1 | train | seen | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F | bbbp+drd2+qed |
mumoinstruct:train:ca26059799f85bd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2cc1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1C#N </SMILES> | {"source_smiles": "Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2cc1C#N", "properties": {"plogp": {"source": 1.17, "target": 1.16, "change": -0.01}, "qed": {"source": 0.29, "target": 0.54, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.31, "target"... | bbbp+drd2+qed | Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(Oc6ccc(S(N)(=O)=O)cc6)cc54)CC3)nc2cc1C#N | Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1C#N | {
"plogp": {
"source": 1.17,
"target": 1.16,
"change": -0.01
},
"qed": {
"source": 0.29,
"target": 0.54,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.31,
"target": 0.81,
"change": 0.5
},
"mutagenicit... | 4 | train | seen | Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1C#N | bbbp+drd2+qed |
mumoinstruct:train:34a479ac97cbe945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1cccs1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2", "properties": {"plogp": {"source": -2.18, "target": -1.85, "change": 0.33}, "qed": {"source": 0.46, "target": 0.59, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.73, "target": 0.94, "change": ... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(OC)c(OC)c(OC)c1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1cccs1)CC2 | {
"plogp": {
"source": -2.18,
"target": -1.85,
"change": 0.33
},
"qed": {
"source": 0.46,
"target": 0.59,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutagenic... | 1 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1cccs1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:93a545e1f46358ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2", "properties": {"plogp": {"source": 1.66, "target": 1.42, "change": -0.24}, "qed": {"source": 0.41, "target": 0.72, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.5, "target": 0.9, "change... | bbbp+drd2+qed | N#Cc1ccccc1S(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 1.66,
"target": 1.42,
"change": -0.24
},
"qed": {
"source": 0.41,
"target": 0.72,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenicity"... | 5 | train | seen | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+drd2+qed |
mumoinstruct:train:d848e91cfc37583a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.61, "target": -0.01, "change": 0.6}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.23, "target": 0.65, "change": 0.42}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "muta... | bbbp+drd2+qed | CCc1ncnc(N2CCN(CCN3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.61,
"target": -0.01,
"change": 0.6
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.23,
"target": 0.65,
"change": 0.42
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:4095b2426cd62f4c | 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)c2cc1OCCN1CC2(C1)CS(=O)(=O)C2 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 0.53, "change": -1.46}, "qed": {"source": 0.31, "target": 0.54, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.45, "change": 0.44}, "bbbp": {"source": 0.65, "target": 0.87, "change": 0... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(C1)CS(=O)(=O)C2 | {
"plogp": {
"source": 1.99,
"target": 0.53,
"change": -1.46
},
"qed": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.45,
"change": 0.44
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenici... | 2 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(C1)CS(=O)(=O)C2 | bbbp+drd2+qed |
mumoinstruct:train:2a2c260add14915a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21", "properties": {"plogp": {"source": -3.41, "target": -1.84, "change": 1.57}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, ... | bbbp+drd2+qed | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -1.84,
"change": 1.57
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicit... | 2 | train | seen | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:274f8b598e3d55a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)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 valid S... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "COC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.9, "target": 3.21, "change": 0.31}, "qed": {"source": 0.33, "target": 0.48, "change": 0.15}, "drd2": {"source": 0.48, "target": 0.89, "change": 0.41}, "bbbp": {"source": 0.66, "target": 0.88, "change": ... | bbbp+drd2+qed | COC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | {
"plogp": {
"source": 2.9,
"target": 3.21,
"change": 0.31
},
"qed": {
"source": 0.33,
"target": 0.48,
"change": 0.15
},
"drd2": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:225fb26c716a05a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1", "properties": {"plogp": {"source": 4.13, "target": 1.98, "change": -2.15}, "qed": {"source": 0.25, "target": 0.69, "change": 0.44}, "drd2": {"source": 0.03, "target": 0.56, "change": 0.53}, "bbbp": {"source": 0.15, "target": 0.94, "chang... | bbbp+drd2+qed | c1ccc2[nH]c(-c3ccc(OCCCOc4ccc(-c5nc6ccccc6[nH]5)cc4)cc3)nc2c1 | CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 | {
"plogp": {
"source": 4.13,
"target": 1.98,
"change": -2.15
},
"qed": {
"source": 0.25,
"target": 0.69,
"change": 0.44
},
"drd2": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"bbbp": {
"source": 0.15,
"target": 0.94,
"change": 0.79
},
"mutagenici... | 5 | train | seen | CN1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c066e3e83a5b6e24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 1.62, "change": -0.32}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.35, "target": 0.85, "change": 0.5}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31},... | bbbp+drd2+qed | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.94,
"target": 1.62,
"change": -0.32
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenicity... | 4 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7b059f4339b10c98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.16, "change": 1.18}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.91, "change": 0.63}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+drd2+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | {
"plogp": {
"source": -1.02,
"target": 0.16,
"change": 1.18
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.91,
"change": 0.63
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | bbbp+drd2+qed |
mumoinstruct:train:67ae6f9d53a3ebaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc(C(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.16, "target": 1.95, "change": 0.79}, "qed": {"source": 0.25, "target": 0.55, "change": 0.3}, "drd2": {"source": 0.2, "target": 0.94, "change": 0.74}, "bbbp": {"source": 0.31, "target": 0.5... | bbbp+drd2+qed | COc1ccc(C(C(=O)NC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 1.16,
"target": 1.95,
"change": 0.79
},
"qed": {
"source": 0.25,
"target": 0.55,
"change": 0.3
},
"drd2": {
"source": 0.2,
"target": 0.94,
"change": 0.74
},
"bbbp": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:96e6a9ba4a854f38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4Cl)CC3)c2c1 </SMILES> | {"source_smiles": "COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1", "properties": {"plogp": {"source": 0.9, "target": 1.6, "change": 0.7}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.22, "target": 0.93, "change": 0.71}, "bbbp": {"source": 0.49, "target": 0.8, "change": 0.31}, "... | bbbp+drd2+qed | COC(=O)c1cccc(OCCNC2CCN(CC(O)c3ccnc4ccc(OC)cc34)CC2)c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4Cl)CC3)c2c1 | {
"plogp": {
"source": 0.9,
"target": 1.6,
"change": 0.7
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4Cl)CC3)c2c1 | 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> CC(=O)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": -20.63, "change": 0.97}, "qed": {"source": 0.34, "target": 0.74, "change": 0.4}, "drd2": {"source": 0.06, "target": 0.43, "change": 0.37}, "bbbp": {"source": 0.52, "target": 0.9, "chang... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.63,
"change": 0.97
},
"qed": {
"source": 0.34,
"target": 0.74,
"change": 0.4
},
"drd2": {
"source": 0.06,
"target": 0.43,
"change": 0.37
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenici... | 5 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:42d337e3093d8b16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 </SMILES> | {"source_smiles": "CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1", "properties": {"plogp": {"source": 1.88, "target": 1.56, "change": -0.32}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.48, "target": 0.84, "change": 0.36}, "bbbp": {"source": 0.63, "target": 0.92, "change": 0.29}, "mutagenici... | bbbp+drd2+qed | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(SC)cc1 | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 | {
"plogp": {
"source": 1.88,
"target": 1.56,
"change": -0.32
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0.48,
"target": 0.84,
"change": 0.36
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenici... | 2 | train | seen | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:8e5b22b0e5c0516e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1cc(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 S... | <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": -0.2, "target": 1.0, "change": 1.2}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.49, "target": 0.75, "change": 0... | bbbp+drd2+qed | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": -0.2,
"target": 1,
"change": 1.2
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenicity": ... | 1 | train | seen | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+qed |
mumoinstruct:train:f15893b2cbcb7075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.63, "change": 1.32}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.56, "target": 0.9, "c... | bbbp+drd2+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.63,
"change": 1.32
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutageni... | 4 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:c73044771ebc16ee | 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)NCc1ccc2[nH]ccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc2[nH]ccc2c1", "properties": {"plogp": {"source": 1.28, "target": 0.53, "change": -0.75}, "qed": {"source": 0.28, "target": 0.73, "change": 0.45}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.52, "target": 0.97, "c... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc2[nH]ccc2c1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.28,
"target": 0.53,
"change": -0.75
},
"qed": {
"source": 0.28,
"target": 0.73,
"change": 0.45
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenicit... | 4 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:c18803dceb820e19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1", "properties": {"plogp": {"source": 2.23, "target": 0.77, "change": -1.46}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.61, "change": 0.59}, "bbbp": {"source": 0.54, "target": 0.85... | bbbp+drd2+qed | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1 | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 2.23,
"target": 0.77,
"change": -1.46
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.61,
"change": 0.59
},
"bbbp": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"mutagenici... | 4 | train | seen | CN(C)CCN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0966b6d5d3bc35f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O", "properties": {"plogp": {"source": 3.36, "target": 2.12, "change": -1.24}, "qed": {"source": 0.24, "target": 0.8, "change": 0.56}, "drd2": {"source": 0.19, "target": 0.98, "change": 0.79}, "bbbp": {"source": 0.59, "target": 0.99, "c... | bbbp+drd2+qed | CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 3.36,
"target": 2.12,
"change": -1.24
},
"qed": {
"source": 0.24,
"target": 0.8,
"change": 0.56
},
"drd2": {
"source": 0.19,
"target": 0.98,
"change": 0.79
},
"bbbp": {
"source": 0.59,
"target": 0.99,
"change": 0.4
},
"mutagenicity... | 2 | train | seen | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:83e25c5e779a9909 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3", "properties": {"plogp": {"source": 0.22, "target": 0.89, "change": 0.67}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.23, "target": 0.88, "change": 0.65}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutagenic... | bbbp+drd2+qed | CN(CCC(=O)O)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": 0.22,
"target": 0.89,
"change": 0.67
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.23,
"target": 0.88,
"change": 0.65
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity... | 1 | train | seen | CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | bbbp+drd2+qed |
mumoinstruct:train:760e75b6f5bcee51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 0.3, "change": -0.41}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.46, "target": 0.8, "change": 0.34}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 0.3,
"change": -0.41
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ee822814cd8ccd43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.58, "change": 1.66}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.98, "change": 0.72}, "bbbp": {"source": 0.55, "target"... | bbbp+drd2+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.58,
"change": 1.66
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.98,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:cb7f7ad45c383fd8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1", "properties": {"plogp": {"source": 2.94, "target": 1.36, "change": -1.58}, "qed": {"source": 0.44, "target": 0.67, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.... | bbbp+drd2+qed | Cc1ccc(CNC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)cc1 | Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 | {
"plogp": {
"source": 2.94,
"target": 1.36,
"change": -1.58
},
"qed": {
"source": 0.44,
"target": 0.67,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenici... | 4 | train | seen | Cc1c(C(=O)NCCN(C)C)oc2c1-c1nn(Cc3cccc(Cl)c3)cc1CC2 | bbbp+drd2+qed |
mumoinstruct:train:8a7903cb87ac4196 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "CCC(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1", "properties": {"plogp": {"source": 0.28, "target": 0.93, "change": 0.65}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.35, "target": 0.56, "change": 0.21}, "bbbp": {"source": 0.44, "target": 0.82, "change": ... | bbbp+drd2+qed | CCC(=O)Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0.35,
"target": 0.56,
"change": 0.21
},
"bbbp": {
"source": 0.44,
"target": 0.82,
"change": 0.38
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1d626902044198e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCc1ccc(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)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 </SMILES> | {"source_smiles": "NCc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1", "properties": {"plogp": {"source": 3.49, "target": 2.76, "change": -0.73}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38... | bbbp+drd2+qed | NCc1ccc(CNCc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)cc1 | CN(C)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | {
"plogp": {
"source": 3.49,
"target": 2.76,
"change": -0.73
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenici... | 4 | train | seen | CN(C)CCNCc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:d6dbf6dd805a4ab3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(=Nc1ccc2c(c1)COCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CN=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES> | {"source_smiles": "N#CNC(=Nc1ccc2c(c1)COCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1", "properties": {"plogp": {"source": -1.14, "target": -1.98, "change": -0.84}, "qed": {"source": 0.16, "target": 0.27, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.44, "change": 0.28}, "bbbp": {"source": 0.63, "target": 0.86, ... | bbbp+drd2+qed | N#CNC(=Nc1ccc2c(c1)COCO2)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | CN=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | {
"plogp": {
"source": -1.14,
"target": -1.98,
"change": -0.84
},
"qed": {
"source": 0.16,
"target": 0.27,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.44,
"change": 0.28
},
"bbbp": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"mutageni... | 2 | train | seen | CN=C(NC#N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4a1fa309bc5b0105 | 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(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 2.53, "target": 2.8, "change": 0.27}, "qed": {"source": 0.23, "target": 0.43, "change": 0.2}, "drd2": {"source": 0.08, "target": 0.39, "change": 0.31}, "bbbp": {"source": 0.53, "target": 0.81, "change": 0... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4nccn4C)c(Br)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 2.53,
"target": 2.8,
"change": 0.27
},
"qed": {
"source": 0.23,
"target": 0.43,
"change": 0.2
},
"drd2": {
"source": 0.08,
"target": 0.39,
"change": 0.31
},
"bbbp": {
"source": 0.53,
"target": 0.81,
"change": 0.28
},
"mutagenicity"... | 4 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:faca6bccf4fb3c1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)OCc2ccccc2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)OCc2ccccc2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 3.16, "target": 1.91, "change": -1.25}, "qed": {"source": 0.25, "target": 0.42, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.32, "target": 0.64, "... | bbbp+drd2+qed | COc1cc(C(=O)OCc2ccccc2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 3.16,
"target": 1.91,
"change": -1.25
},
"qed": {
"source": 0.25,
"target": 0.42,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.32,
"target": 0.64,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(Cl)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+drd2+qed |
mumoinstruct:train:1104c864669d0145 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3cnc4ccccc43)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3cnc4ccccc43)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 1.33, "target": 1.81, "change": 0.48}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.21, "target": 0.51, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.86, "change": 0.24}, "mut... | bbbp+drd2+qed | O=C(O)c1cc(CN2CCC(n3cnc4ccccc43)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 1.33,
"target": 1.81,
"change": 0.48
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.21,
"target": 0.51,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.86,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+qed |
mumoinstruct:train:c028a81246038b53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should ... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 1.72, "target": 2.0, "change": 0.28}, "qed": {"source": 0.26, "target": 0.37, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.45, "tar... | bbbp+drd2+qed | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(=O)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 1.72,
"target": 2,
"change": 0.28
},
"qed": {
"source": 0.26,
"target": 0.37,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.45,
"target": 0.79,
"change": 0.34
},
"mutagenicity":... | 4 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:e6c1fc7d697ad730 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCNc3ccccc3)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCNc3ccccc3)cc(O)c12", "properties": {"plogp": {"source": 2.77, "target": 2.34, "change": -0.43}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33}, "mutage... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCNc3ccccc3)cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 2.77,
"target": 2.34,
"change": -0.43
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+qed |
mumoinstruct:train:bedf6100414c2c1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)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(CN)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.43, "target": 1.74, "change": -0.69}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.14, "target": 0.45, "change": 0.31}, "bbbp": {"source": 0.53, "target": 0.91, "change... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.43,
"target": 1.74,
"change": -0.69
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.14,
"target": 0.45,
"change": 0.31
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenici... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(CN)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:7ec2cc8cfc076606 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 3.77, "target": 1.62, "change": -2.15}, "qed": {"source": 0.15, "target": 0.7, "change": 0.55}, "drd2": {"source": 0.1, "target": 0.85, "change": 0.75}, "bbbp": {"source": 0.57, "target": 0.98, "ch... | bbbp+drd2+qed | COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.77,
"target": 1.62,
"change": -2.15
},
"qed": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"drd2": {
"source": 0.1,
"target": 0.85,
"change": 0.75
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagenicity... | 4 | train | seen | NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f6f68663bd41981a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(O)c2ncnc(N3CCN(C(=O)C(CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 </SMILES> | {"source_smiles": "CC1CC(O)c2ncnc(N3CCN(C(=O)C(CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21", "properties": {"plogp": {"source": -0.72, "target": 0.06, "change": 0.78}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.72, "change": 0.65}, "bbbp": {"source": 0.56, "target": 0.94, "change... | bbbp+drd2+qed | CC1CC(O)c2ncnc(N3CCN(C(=O)C(CNC(C)(C)CO)c4ccc(Cl)cc4)CC3)c21 | CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 | {
"plogp": {
"source": -0.72,
"target": 0.06,
"change": 0.78
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.72,
"change": 0.65
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenici... | 0 | train | seen | CC1CC(O)c2ncnc(N3CCN(C(=O)C(CN4CCC(F)CC4)c4ccc(Cl)cc4)CC3)c21 | bbbp+drd2+qed |
mumoinstruct:train:d3e5ff885128ec34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1 </SMILES> | {"source_smiles": "Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 4.66, "target": 1.95, "change": -2.71}, "qed": {"source": 0.26, "target": 0.61, "change": 0.35}, "drd2": {"source": 0.02, "target": 0.48, "change": 0.46}, "bbbp": {"source": 0.29, "target": 0.84, "change": 0.55}, ... | bbbp+drd2+qed | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN(c1ccccc1)c1ccccc1 | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1 | {
"plogp": {
"source": 4.66,
"target": 1.95,
"change": -2.71
},
"qed": {
"source": 0.26,
"target": 0.61,
"change": 0.35
},
"drd2": {
"source": 0.02,
"target": 0.48,
"change": 0.46
},
"bbbp": {
"source": 0.29,
"target": 0.84,
"change": 0.55
},
"mutagenici... | 1 | train | seen | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCNCC1 | bbbp+drd2+qed |
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