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:cd36dab6cbf1af55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 </SMILES> | {"source_smiles": "CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -6.17, "target": -3.88, "change": 2.29}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "mutagenicity": ... | bbbp+plogp+qed | CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | {
"plogp": {
"source": -6.17,
"target": -3.88,
"change": 2.29
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenici... | 0 | val | seen | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a0da4053e72f6aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.91, "change": 3.05}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | bbbp+plogp+qed | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | {
"plogp": {
"source": -2.14,
"target": 0.91,
"change": 3.05
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 0 | val | seen | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | bbbp+plogp+qed |
mumoinstruct:train:d435afc798a11f29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 1.34, "change": 7.45}, "qed": {"source": 0.2, "target": 0.79, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.63, "target": 0.99,... | bbbp+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 | {
"plogp": {
"source": -6.11,
"target": 1.34,
"change": 7.45
},
"qed": {
"source": 0.2,
"target": 0.79,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicit... | 4 | val | seen | CN1CCN(CCCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d8b13cb81d8434bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "properties": {"plogp": {"source": -1.78, "target": 1.38, "change": 3.16}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.96, "change": 0.75}, "mutagenicit... | bbbp+plogp+qed | Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": -1.78,
"target": 1.38,
"change": 3.16
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.96,
"change": 0.75
},
"mutagenicity": {
... | 2 | val | seen | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b1dbbcd8cd256b1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)C(C)NC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCN(CC)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 </SMILES> | {"source_smiles": "CC(CO)C(C)NC(=O)NCc1ccc(-c2nc3ccccc3s2)o1", "properties": {"plogp": {"source": 0.65, "target": 2.24, "change": 1.59}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | CC(CO)C(C)NC(=O)NCc1ccc(-c2nc3ccccc3s2)o1 | CCN(CC)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 | {
"plogp": {
"source": 0.65,
"target": 2.24,
"change": 1.59
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 5 | val | seen | CCN(CC)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 | bbbp+plogp+qed |
mumoinstruct:train:6a8d537759131038 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC", "properties": {"plogp": {"source": 1.6, "target": 2.94, "change": 1.34}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.94, "change": 0.6}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1OC | COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC | {
"plogp": {
"source": 1.6,
"target": 2.94,
"change": 1.34
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.94,
"change": 0.6
},
"mutagenicity": {
"s... | 4 | val | seen | COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:a7e84f095f47b3b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Cl)c(S(=O)(=O)NC2C[NH+]3CCC2CC3)cc1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1cc(Cl)c(S(=O)(=O)NC2CCC(C)C2C)cc1N </SMILES> | {"source_smiles": "Cc1cc(Cl)c(S(=O)(=O)NC2C[NH+]3CCC2CC3)cc1N", "properties": {"plogp": {"source": -3.71, "target": 0.17, "change": 3.88}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.93, "change": 0.41}, "mutagen... | bbbp+plogp+qed | Cc1cc(Cl)c(S(=O)(=O)NC2C[NH+]3CCC2CC3)cc1N | Cc1cc(Cl)c(S(=O)(=O)NC2CCC(C)C2C)cc1N | {
"plogp": {
"source": -3.71,
"target": 0.17,
"change": 3.88
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.93,
"change": 0.41
},
"mutagenicity... | 0 | val | seen | Cc1cc(Cl)c(S(=O)(=O)NC2CCC(C)C2C)cc1N | bbbp+plogp+qed |
mumoinstruct:train:6ffd66e55064a87c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1[nH]ncc1CCCNC(=O)N1CCCC1C1CCCC1 </SMILES> | {"source_smiles": "Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -2.04, "target": 0.74, "change": 2.78}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.98, "change": 0.66}, "mutagen... | bbbp+plogp+qed | Cc1[nH]ncc1CCCNC(=O)N1CCC([NH+]2CCCC2)CC1 | Cc1[nH]ncc1CCCNC(=O)N1CCCC1C1CCCC1 | {
"plogp": {
"source": -2.04,
"target": 0.74,
"change": 2.78
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.98,
"change": 0.66
},
"mutagenic... | 0 | val | seen | Cc1[nH]ncc1CCCNC(=O)N1CCCC1C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:941331a0b2d38ef4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)NCCNc2ncccc2C(F)(F)F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCCNc1ncccc1C(F)(F)F)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)NCCNc2ncccc2C(F)(F)F)C1", "properties": {"plogp": {"source": -2.09, "target": 1.34, "change": 3.43}, "qed": {"source": 0.57, "target": 0.73, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "muta... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)NCCNc2ncccc2C(F)(F)F)C1 | O=C(NCCNc1ncccc1C(F)(F)F)NC1CCCC1 | {
"plogp": {
"source": -2.09,
"target": 1.34,
"change": 3.43
},
"qed": {
"source": 0.57,
"target": 0.73,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenic... | 4 | val | seen | O=C(NCCNc1ncccc1C(F)(F)F)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:81debac7988bfc90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -3.25, "target": 1.04, "change": 4.29}, "qed": {"source": 0.44, "target": 0.58, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.88, "change": 0.57}, "... | bbbp+plogp+qed | O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CC[NH+]2CCCCC12 | O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1 | {
"plogp": {
"source": -3.25,
"target": 1.04,
"change": 4.29
},
"qed": {
"source": 0.44,
"target": 0.58,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.88,
"change": 0.57
},
"mutagenicity": {
... | 1 | val | seen | O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:83f565ccb46211c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccccc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1 </SMILES> | {"source_smiles": "CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1", "properties": {"plogp": {"source": -0.79, "target": 1.53, "change": 2.32}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "m... | bbbp+plogp+qed | CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2C[NH+]2CCCC2)C1 | Cc1ccccc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1 | {
"plogp": {
"source": -0.79,
"target": 1.53,
"change": 2.32
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccccc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:e30c3fa0512ae6f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(=O)oc(C)c1C(=O)NCc1ccc(F)cc1 </SMILES> | {"source_smiles": "Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C", "properties": {"plogp": {"source": -0.2, "target": 1.4, "change": 1.6}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.96, "change": 0.35}, "mutagenic... | bbbp+plogp+qed | Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C | Cc1cc(=O)oc(C)c1C(=O)NCc1ccc(F)cc1 | {
"plogp": {
"source": -0.2,
"target": 1.4,
"change": 1.6
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.96,
"change": 0.35
},
"mutagenicity": {
"... | 2 | val | seen | Cc1cc(=O)oc(C)c1C(=O)NCc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3ec18e14815ce65b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.09, "change": 1.28}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.39, "target": 0.78, "change": 0.39}, "bbbp": {"source": 0.26, "target": 0... | bbbp+plogp+qed | NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.09,
"change": 1.28
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicit... | 1 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:eb1f15f90ffa2fda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)(C)[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)C)c1 </SMILES> | {"source_smiles": "Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)(C)[NH+](C)C)c1", "properties": {"plogp": {"source": -1.66, "target": 0.78, "change": 2.44}, "qed": {"source": 0.55, "target": 0.72, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.95, "change": 0.6}, "mutagen... | bbbp+plogp+qed | Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)(C)[NH+](C)C)c1 | Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)C)c1 | {
"plogp": {
"source": -1.66,
"target": 0.78,
"change": 2.44
},
"qed": {
"source": 0.55,
"target": 0.72,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.95,
"change": 0.6
},
"mutagenicity": {
... | 0 | val | seen | Cc1cc(C)cc(OCC(=O)NNC(=O)NCC(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:b1203da4f7456d00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cccc(NC2CC[NH2+]C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> c1ccc(Oc2cccc(NC3CC[NH2+]C3)c2)cc1 </SMILES> | {"source_smiles": "Oc1cccc(NC2CC[NH2+]C2)c1", "properties": {"plogp": {"source": -2.63, "target": -0.28, "change": 2.35}, "qed": {"source": 0.6, "target": 0.88, "change": 0.28}, "drd2": {"source": 0.07, "target": 0.02, "change": -0.05}, "bbbp": {"source": 0.45, "target": 0.89, "change": 0.44}, "mutagenicity": {"source"... | bbbp+plogp+qed | Oc1cccc(NC2CC[NH2+]C2)c1 | c1ccc(Oc2cccc(NC3CC[NH2+]C3)c2)cc1 | {
"plogp": {
"source": -2.63,
"target": -0.28,
"change": 2.35
},
"qed": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"drd2": {
"source": 0.07,
"target": 0.02,
"change": -0.05
},
"bbbp": {
"source": 0.45,
"target": 0.89,
"change": 0.44
},
"mutagenic... | 5 | val | seen | c1ccc(Oc2cccc(NC3CC[NH2+]C3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ce5a7e21331aa147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1", "properties": {"plogp": {"source": -0.61, "target": 1.19, "change": 1.8}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.44, "target": 0.91, "change": 0.47... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CCC(C)(O)C4)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | {
"plogp": {
"source": -0.61,
"target": 1.19,
"change": 1.8
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"mutagenicity"... | 2 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cc(C(F)(F)F)ccn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:465ca0d0a57b0c51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc(NC(=O)CC[NH+]2CCCC(CN3CCOCC3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(CC[NH+]1CCCC(CN2CCOCC2)C1)Nc1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)c1ccc(NC(=O)CC[NH+]2CCCC(CN3CCOCC3)C2)cc1", "properties": {"plogp": {"source": -2.69, "target": -0.66, "change": 2.03}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.76, "change": 0.22}, "m... | bbbp+plogp+qed | NC(=O)c1ccc(NC(=O)CC[NH+]2CCCC(CN3CCOCC3)C2)cc1 | O=C(CC[NH+]1CCCC(CN2CCOCC2)C1)Nc1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -2.69,
"target": -0.66,
"change": 2.03
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenic... | 5 | val | seen | O=C(CC[NH+]1CCCC(CN2CCOCC2)C1)Nc1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:057fbcc73a976364 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1", "properties": {"plogp": {"source": 0.28, "target": 1.82, "change": 1.54}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.36, "target": 0.76, "change": 0.4}, "mutagenicity": ... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 | Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1 | {
"plogp": {
"source": 0.28,
"target": 1.82,
"change": 1.54
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.36,
"target": 0.76,
"change": 0.4
},
"mutagenicity": {
... | 2 | val | seen | Cc1ccccc1NS(=O)(=O)c1ccc(N)cc1 | bbbp+plogp+qed |
mumoinstruct:train:574cb42046f76827 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]CCCO)(C(=O)[O-])C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCCC[NH2+]C(C)(C(=O)[O-])C(F)(F)F </SMILES> | {"source_smiles": "CC([NH2+]CCCO)(C(=O)[O-])C(F)(F)F", "properties": {"plogp": {"source": -5.12, "target": -3.49, "change": 1.63}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.77, "change": 0.2}, "mutagenicity": {"so... | bbbp+plogp+qed | CC([NH2+]CCCO)(C(=O)[O-])C(F)(F)F | CCCCC[NH2+]C(C)(C(=O)[O-])C(F)(F)F | {
"plogp": {
"source": -5.12,
"target": -3.49,
"change": 1.63
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.77,
"change": 0.2
},
"mutagenicity": {
... | 0 | val | seen | CCCCC[NH2+]C(C)(C(=O)[O-])C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:30f0494a073342b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -1.71, "target": 1.3, "change": 3.01}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.39, "target": 0.92, "change": 0.53}, "muta... | bbbp+plogp+qed | CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CC[NH+](C2CC2)CC1 | CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 | {
"plogp": {
"source": -1.71,
"target": 1.3,
"change": 3.01
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"mutagenicity":... | 0 | val | seen | CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:9bbcce60b33b8495 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.81, "change": 1.56}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.29}, "mut... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21 | {
"plogp": {
"source": 0.25,
"target": 1.81,
"change": 1.56
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity": {
... | 1 | val | seen | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3Cl)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:673dda21cc182a7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21", "properties": {"plogp": {"source": 0.18, "target": 1.48, "change": 1.3}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicity": {"source"... | bbbp+plogp+qed | CS(=O)(=O)N1CCc2cc(C(=O)O)ccc21 | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 | {
"plogp": {
"source": 0.18,
"target": 1.48,
"change": 1.3
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
"... | 5 | val | seen | CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccccc3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:810fb9ab8296d2e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.84, "target": 2.07, "change": 1.23}, "qed": {"source": 0.75, "target": 0.95, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.99, "change": 0.29}, "mut... | bbbp+plogp+qed | O=C(Nc1ccccc1N1CCOCC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | {
"plogp": {
"source": 0.84,
"target": 2.07,
"change": 1.23
},
"qed": {
"source": 0.75,
"target": 0.95,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.99,
"change": 0.29
},
"mutagenicity": {
"... | 1 | val | seen | O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:ef5032a546cc1e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.03, "change": 1.35}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.7, "change": 0.31}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.03,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.7,
"change": 0.31
},
"mutagenicity": {
... | 0 | val | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9ef942446b02c3e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NC1CCCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NC1CCCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)C1", "properties": {"plogp": {"source": -3.52, "target": -2.02, "change": 1.5}, "qed": {"source": 0.61, "target": 0.81, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.58, "target": 0.82, "change": 0.24}, "mut... | bbbp+plogp+qed | CS(=O)(=O)NC1CCCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)C1 | CC1CCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1 | {
"plogp": {
"source": -3.52,
"target": -2.02,
"change": 1.5
},
"qed": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenicity":... | 4 | val | seen | CC1CCN(C(=O)NC2CC[NH+](CC3CCCC3)C2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3461bc67d5a41267 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)C1CCN(C(=O)C(C(C)C)[NH+](C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCNS(=O)(=O)C1CCN(C(=O)C(CC2CCCCC2)C(C)C)C1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)C1CCN(C(=O)C(C(C)C)[NH+](C)C)C1", "properties": {"plogp": {"source": -4.13, "target": -0.11, "change": 4.02}, "qed": {"source": 0.64, "target": 0.76, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.97, "change": 0.49}, "mutageni... | bbbp+plogp+qed | CCNS(=O)(=O)C1CCN(C(=O)C(C(C)C)[NH+](C)C)C1 | CCNS(=O)(=O)C1CCN(C(=O)C(CC2CCCCC2)C(C)C)C1 | {
"plogp": {
"source": -4.13,
"target": -0.11,
"change": 4.02
},
"qed": {
"source": 0.64,
"target": 0.76,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutagenicity": {
... | 5 | val | seen | CCNS(=O)(=O)C1CCN(C(=O)C(CC2CCCCC2)C(C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:7480a549359c106f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C", "properties": {"plogp": {"source": -2.45, "target": 1.71, "change": 4.16}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.77, "change": 0.3}, "mutage... | bbbp+plogp+qed | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C | {
"plogp": {
"source": -2.45,
"target": 1.71,
"change": 4.16
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:4d2be7036d609c8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](CCCNC(=O)NCC2CC[NH+](C3CC3)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](CCCNC(=O)NCC2CC[NH+](C3CC3)C2)C1", "properties": {"plogp": {"source": -5.29, "target": -2.35, "change": 2.94}, "qed": {"source": 0.46, "target": 0.59, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.75, "change": 0.21}, "mu... | bbbp+plogp+qed | CC1CC(C)C[NH+](CCCNC(=O)NCC2CC[NH+](C3CC3)C2)C1 | CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 | {
"plogp": {
"source": -5.29,
"target": -2.35,
"change": 2.94
},
"qed": {
"source": 0.46,
"target": 0.59,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicity... | 5 | val | seen | CCCCNC(=O)NCCC[NH+]1CC(C)CC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:8435be1b98a1c6ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(Cc2ccc(C(=O)NCC(O)C[NH+](C)C)o2)c(C)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(O)CNC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 </SMILES> | {"source_smiles": "Cc1nn(Cc2ccc(C(=O)NCC(O)C[NH+](C)C)o2)c(C)c1Cl", "properties": {"plogp": {"source": -2.34, "target": 0.27, "change": 2.61}, "qed": {"source": 0.65, "target": 0.85, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.05, "target": 0.66, "change": 0.61}, "mutagen... | bbbp+plogp+qed | Cc1nn(Cc2ccc(C(=O)NCC(O)C[NH+](C)C)o2)c(C)c1Cl | CCC(O)CNC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 | {
"plogp": {
"source": -2.34,
"target": 0.27,
"change": 2.61
},
"qed": {
"source": 0.65,
"target": 0.85,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.05,
"target": 0.66,
"change": 0.61
},
"mutagenicity": {
... | 0 | val | seen | CCC(O)CNC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 | bbbp+plogp+qed |
mumoinstruct:train:2eefa911bd12c420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCN(CC)C(=O)c1cc(C)n(CC(=O)NCCCN2CCOCC2)n1 </SMILES> | {"source_smiles": "Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCCCN1CCOCC1", "properties": {"plogp": {"source": -3.21, "target": -0.35, "change": 2.86}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.86, "change": 0.75}, "... | bbbp+plogp+qed | Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)NCCCN1CCOCC1 | CCN(CC)C(=O)c1cc(C)n(CC(=O)NCCCN2CCOCC2)n1 | {
"plogp": {
"source": -3.21,
"target": -0.35,
"change": 2.86
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.86,
"change": 0.75
},
"mutagenicit... | 5 | val | seen | CCN(CC)C(=O)c1cc(C)n(CC(=O)NCCCN2CCOCC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:99c5f82700eaaba9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 </SMILES> | {"source_smiles": "CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OCC12", "properties": {"plogp": {"source": -1.16, "target": 0.13, "change": 1.29}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.46, "target": 0.91, "change": 0.45}... | bbbp+plogp+qed | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccc(N5CCNCC5)nc4)cc3OCC12 | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | {
"plogp": {
"source": -1.16,
"target": 0.13,
"change": 1.29
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.46,
"target": 0.91,
"change": 0.45
},
"mutagenicity... | 4 | val | seen | CC(=O)NCC1OC(=O)N2c3ccc(-c4ccccc4)cc3OCC12 | bbbp+plogp+qed |
mumoinstruct:train:bdd84ab00726704a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)(C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl </SMILES> | {"source_smiles": "CC(O)(C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F", "properties": {"plogp": {"source": 0.8, "target": 2.03, "change": 1.23}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, ... | bbbp+plogp+qed | CC(O)(C(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl)C(F)(F)F | Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl | {
"plogp": {
"source": 0.8,
"target": 2.03,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity": {
"... | 1 | val | seen | Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:5961b1ef177ed14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 1.08, "change": 2.42}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.32, "change": 0.22}, "bbbp": {"source": 0.22, "target": 0.63, "change": 0.41}, "mut... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.08,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.32,
"change": 0.22
},
"bbbp": {
"source": 0.22,
"target": 0.63,
"change": 0.41
},
"mutagenicit... | 2 | val | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:be6a6ae1fa4e59f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.8, "change": 1.56}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34},... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | {
"plogp": {
"source": 0.24,
"target": 1.8,
"change": 1.56
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 2 | val | seen | O=C(Nc1cccc(Cl)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d86cd4603d238a18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": -0.6, "change": 1.33}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.26, "target": 0.69, "chang... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.93,
"target": -0.6,
"change": 1.33
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenici... | 2 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+plogp+qed |
mumoinstruct:train:57f65efb12579310 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 </SMILES> | {"source_smiles": "COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1", "properties": {"plogp": {"source": 0.68, "target": 2.72, "change": 2.04}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "mutagenicity": ... | bbbp+plogp+qed | COc1cccc(Oc2ccc(NC(=O)C(C)(N)CO)cc2)c1 | COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 | {
"plogp": {
"source": 0.68,
"target": 2.72,
"change": 2.04
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": {
... | 5 | val | seen | COc1cccc(Oc2ccc(NC(C)=O)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a70504abdd3dfa9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(C(=O)CC2C[NH2+]CCO2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCC1CCCN(C(=O)CC2C[NH2+]CCO2)C1 </SMILES> | {"source_smiles": "CC1CN(C(=O)CC2C[NH2+]CCO2)CCO1", "properties": {"plogp": {"source": -4.17, "target": -2.95, "change": 1.22}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.91, "change": 0.3}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC1CN(C(=O)CC2C[NH2+]CCO2)CCO1 | CCC1CCCN(C(=O)CC2C[NH2+]CCO2)C1 | {
"plogp": {
"source": -4.17,
"target": -2.95,
"change": 1.22
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.91,
"change": 0.3
},
"mutagenicity": {
... | 0 | val | seen | CCC1CCCN(C(=O)CC2C[NH2+]CCO2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3bcf26ccf4eb1402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC(C)C(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOC(=O)c1c(C2CC2)csc1NC(C)=O </SMILES> | {"source_smiles": "CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC(C)C(O)C1", "properties": {"plogp": {"source": -2.59, "target": 1.38, "change": 3.97}, "qed": {"source": 0.66, "target": 0.84, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutag... | bbbp+plogp+qed | CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC(C)C(O)C1 | CCOC(=O)c1c(C2CC2)csc1NC(C)=O | {
"plogp": {
"source": -2.59,
"target": 1.38,
"change": 3.97
},
"qed": {
"source": 0.66,
"target": 0.84,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 1 | val | seen | CCOC(=O)c1c(C2CC2)csc1NC(C)=O | bbbp+plogp+qed |
mumoinstruct:train:3bfe85e6415c2f0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 0.44, "target": 1.94, "change": 1.5}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.27, "target": 0.02, "change": -0.25}, "bbbp": {"source": 0.53, "target": 0.78, "change": 0.2... | bbbp+plogp+qed | OCC(O)CN1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 0.44,
"target": 1.94,
"change": 1.5
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.27,
"target": 0.02,
"change": -0.25
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenicity... | 5 | val | seen | CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:47fe296a449c20f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)N1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCC(=O)N1CCN(C(=O)Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)N1CC[NH2+]CC1", "properties": {"plogp": {"source": -1.8, "target": 1.02, "change": 2.82}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C(Cc1ccccc1)N1CC[NH2+]CC1 | CCC(=O)N1CCN(C(=O)Cc2ccccc2)CC1 | {
"plogp": {
"source": -1.8,
"target": 1.02,
"change": 2.82
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity": ... | 0 | val | seen | CCC(=O)N1CCN(C(=O)Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bf70a69ebdda7bc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.36, "target": 1.18, "change": 1.54}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.74, "change": 0.28}, "m... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(S(N)(=O)=O)cc1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.36,
"target": 1.18,
"change": 1.54
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicity": {
... | 1 | val | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:50873e3ede7ffcd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(=O)[O-])c1[nH]c2ccc(N)cc2[nH+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(CC(F)(F)F)c1[nH]c2ccc(N)cc2[nH+]1 </SMILES> | {"source_smiles": "CN(CC(=O)[O-])c1[nH]c2ccc(N)cc2[nH+]1", "properties": {"plogp": {"source": -4.02, "target": -1.48, "change": 2.54}, "qed": {"source": 0.63, "target": 0.79, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity":... | bbbp+plogp+qed | CN(CC(=O)[O-])c1[nH]c2ccc(N)cc2[nH+]1 | CN(CC(F)(F)F)c1[nH]c2ccc(N)cc2[nH+]1 | {
"plogp": {
"source": -4.02,
"target": -1.48,
"change": 2.54
},
"qed": {
"source": 0.63,
"target": 0.79,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": {
... | 1 | val | seen | CN(CC(F)(F)F)c1[nH]c2ccc(N)cc2[nH+]1 | bbbp+plogp+qed |
mumoinstruct:train:7f9f70654fdb35fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)C2Cc3ccccc3C[NH2+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)C2Cc3ccccc3C[NH2+]2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.9, "change": 2.92}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.96, "change": 0.26},... | bbbp+plogp+qed | O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)C2Cc3ccccc3C[NH2+]2)CC1 | O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.9,
"change": 2.92
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity": {
... | 0 | val | seen | O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5961b1ef177ed14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.38, "change": 1.72}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.04, "change": -0.06}, "bbbp": {"source": 0.22, "target": 0.56, "change": 0.34}, "mu... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": 0.38,
"change": 1.72
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.04,
"change": -0.06
},
"bbbp": {
"source": 0.22,
"target": 0.56,
"change": 0.34
},
"mutagenici... | 2 | val | seen | CN(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:22a9583ee1e94734 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CCN(C(=O)c2csc(-c3cn(C(C)C)c(=O)n(Cc4ccccc4)c3=O)n2)CC1 </SMILES> | {"source_smiles": "CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O", "properties": {"plogp": {"source": -0.01, "target": 1.56, "change": 1.57}, "qed": {"source": 0.39, "target": 0.59, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.79, "change": 0.28}, "muta... | bbbp+plogp+qed | CC(C)n1cc(-c2nc(C(=O)NN)cs2)c(=O)n(Cc2ccccc2)c1=O | CC1CCN(C(=O)c2csc(-c3cn(C(C)C)c(=O)n(Cc4ccccc4)c3=O)n2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.56,
"change": 1.57
},
"qed": {
"source": 0.39,
"target": 0.59,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicity": {
... | 0 | val | seen | CC1CCN(C(=O)c2csc(-c3cn(C(C)C)c(=O)n(Cc4ccccc4)c3=O)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7fbbb81400cb4bdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](Cc2csc(NC(=O)C[NH+]3CCCC(C)C3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 </SMILES> | {"source_smiles": "CC1CC[NH+](Cc2csc(NC(=O)C[NH+]3CCCC(C)C3)n2)CC1", "properties": {"plogp": {"source": -4.22, "target": -1.1, "change": 3.12}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "muta... | bbbp+plogp+qed | CC1CC[NH+](Cc2csc(NC(=O)C[NH+]3CCCC(C)C3)n2)CC1 | CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 | {
"plogp": {
"source": -4.22,
"target": -1.1,
"change": 3.12
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity":... | 1 | val | seen | CC1CCC[NH+](CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:656607f5b8f756aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2ccccc2Cl)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.38, "change": 1.07}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.94, "change": 0.4}, "mutagenicity... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2ccccc2Cl)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.38,
"change": 1.07
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.94,
"change": 0.4
},
"mutagenicity":... | 4 | val | seen | O=C1C(C(O)c2ccccc2Cl)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:6a41c630f026af82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2", "properties": {"plogp": {"source": -21.29, "target": -19.97, "change": 1.32}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.84, "change": 0.66}, "bbbp": {"source": 0.77, "target": 0.98, "cha... | bbbp+plogp+qed | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.29,
"target": -19.97,
"change": 1.32
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.84,
"change": 0.66
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagen... | 0 | val | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | bbbp+plogp+qed |
mumoinstruct:train:171bb012f32a69df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(Cl)cnc1C[NH+]1CCCC1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cn1c(Cl)cnc1C[NH+]1CCCC2CCCC21 </SMILES> | {"source_smiles": "Cn1c(Cl)cnc1C[NH+]1CCCC1C(=O)[O-]", "properties": {"plogp": {"source": -5.49, "target": -2.97, "change": 2.52}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.04, "change": 0.04}, "bbbp": {"source": 0.27, "target": 0.9, "change": 0.63}, "mutagenicity": {"... | bbbp+plogp+qed | Cn1c(Cl)cnc1C[NH+]1CCCC1C(=O)[O-] | Cn1c(Cl)cnc1C[NH+]1CCCC2CCCC21 | {
"plogp": {
"source": -5.49,
"target": -2.97,
"change": 2.52
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.04,
"change": 0.04
},
"bbbp": {
"source": 0.27,
"target": 0.9,
"change": 0.63
},
"mutagenicity"... | 1 | val | seen | Cn1c(Cl)cnc1C[NH+]1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:8758853073aff09c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(O)c(O)c1)SCC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 </SMILES> | {"source_smiles": "Cc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(O)c(O)c1)SCC(=O)N2", "properties": {"plogp": {"source": -2.66, "target": 1.83, "change": 4.49}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.83, "change": 0.4}, "mu... | bbbp+plogp+qed | Cc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(O)c(O)c1)SCC(=O)N2 | CCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 | {
"plogp": {
"source": -2.66,
"target": 1.83,
"change": 4.49
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"mutagenicity": {
... | 1 | val | seen | CCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:67e4b7380fb0446c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1COC(CO)CN1Cc1cnc[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC1COC(COc2ccccc2)CN1Cc1cnc[nH]1 </SMILES> | {"source_smiles": "CC1COC(CO)CN1Cc1cnc[nH]1", "properties": {"plogp": {"source": -2.19, "target": -0.23, "change": 1.96}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.83, "change": 0.33}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC1COC(CO)CN1Cc1cnc[nH]1 | CC1COC(COc2ccccc2)CN1Cc1cnc[nH]1 | {
"plogp": {
"source": -2.19,
"target": -0.23,
"change": 1.96
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.83,
"change": 0.33
},
"mutagenicity"... | 1 | val | seen | CC1COC(COc2ccccc2)CN1Cc1cnc[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:cb688894ccd6f11e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC[NH+]1CCOCC1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F </SMILES> | {"source_smiles": "O=C(NCC[NH+]1CCOCC1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F", "properties": {"plogp": {"source": -2.88, "target": -0.78, "change": 2.1}, "qed": {"source": 0.67, "target": 0.89, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.47, "target": 0.96, "change": 0.49}, ... | bbbp+plogp+qed | O=C(NCC[NH+]1CCOCC1)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F | NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F | {
"plogp": {
"source": -2.88,
"target": -0.78,
"change": 2.1
},
"qed": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"mutagenicity... | 0 | val | seen | NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:8e103a34c2f754f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(C=NNC(=O)c2ccccc2N)c1O </SMILES> | {"source_smiles": "COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O", "properties": {"plogp": {"source": -0.36, "target": 0.86, "change": 1.22}, "qed": {"source": 0.33, "target": 0.45, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.74, "change": 0.43}, "mutageni... | bbbp+plogp+qed | COc1cccc(C=NNC(=O)C(=O)NN=Cc2cccc(OC)c2O)c1O | COc1cccc(C=NNC(=O)c2ccccc2N)c1O | {
"plogp": {
"source": -0.36,
"target": 0.86,
"change": 1.22
},
"qed": {
"source": 0.33,
"target": 0.45,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.74,
"change": 0.43
},
"mutagenicity": {
... | 4 | val | seen | COc1cccc(C=NNC(=O)c2ccccc2N)c1O | bbbp+plogp+qed |
mumoinstruct:train:4df3ce0111b2cad5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> NS(=O)(=O)Oc1cccc(Br)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.55, "target": 0.34, "change": 1.89}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.95, "change": 0.34}, "mutagenicity": {"sou... | bbbp+plogp+qed | NS(=O)(=O)Oc1cccc(OS(N)(=O)=O)c1 | NS(=O)(=O)Oc1cccc(Br)c1 | {
"plogp": {
"source": -1.55,
"target": 0.34,
"change": 1.89
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.95,
"change": 0.34
},
"mutagenicity": {
... | 4 | val | seen | NS(=O)(=O)Oc1cccc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:a8efdb3f8e892501 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.58, "change": 1.55}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.12, "target": 0.55, "change": 0.43}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.58,
"change": 1.55
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0.12,
"target": 0.55,
"change": 0.43
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 0 | val | seen | CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:67e9eab4c333cedd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2[nH]cnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2[nH]cnc2c1", "properties": {"plogp": {"source": 0.97, "target": 2.39, "change": 1.42}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "mutagenicity": ... | bbbp+plogp+qed | O=C(Nc1nnc(C(F)(F)F)s1)c1ccc2[nH]cnc2c1 | O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.97,
"target": 2.39,
"change": 1.42
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity": {
... | 2 | val | seen | O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)c(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:1c8cc9d83cba5d07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(c3cccc(F)c3)c3nccn3C)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cn1ccnc1C(NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 </SMILES> | {"source_smiles": "CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(c3cccc(F)c3)c3nccn3C)ccc21", "properties": {"plogp": {"source": 0.07, "target": 2.11, "change": 2.04}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.55, "target": 0.87, "change": 0.... | bbbp+plogp+qed | CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(c3cccc(F)c3)c3nccn3C)ccc21 | Cn1ccnc1C(NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 | {
"plogp": {
"source": 0.07,
"target": 2.11,
"change": 2.04
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutagenicity":... | 0 | val | seen | Cn1ccnc1C(NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:1c63afd404d150fc | 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 Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(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": -2.12, "change": 1.29}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.66, "change": 0.63}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, "m... | bbbp+plogp+qed | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -2.12,
"change": 1.29
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.66,
"change": 0.63
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicity"... | 5 | val | seen | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2e9f9be3ad54cabf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1-n1cccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(NC(=O)NC1CCCC1)c1ccccc1-n1cccn1 </SMILES> | {"source_smiles": "CC(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1-n1cccn1", "properties": {"plogp": {"source": -1.92, "target": 1.19, "change": 3.11}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "muta... | bbbp+plogp+qed | CC(NC(=O)NC1CCC([NH+](C)C)C1)c1ccccc1-n1cccn1 | CC(NC(=O)NC1CCCC1)c1ccccc1-n1cccn1 | {
"plogp": {
"source": -1.92,
"target": 1.19,
"change": 3.11
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 2 | val | seen | CC(NC(=O)NC1CCCC1)c1ccccc1-n1cccn1 | bbbp+plogp+qed |
mumoinstruct:train:4268e58dae0aa08b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1", "properties": {"plogp": {"source": 1.18, "target": 2.32, "change": 1.14}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.72, "change": 0.24}, "mutagenicity": {"sour... | bbbp+plogp+qed | Nc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | {
"plogp": {
"source": 1.18,
"target": 2.32,
"change": 1.14
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.72,
"change": 0.24
},
"mutagenicity": {
... | 0 | val | seen | CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6b3e730a99617945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1", "properties": {"plogp": {"source": 0.41, "target": 1.89, "change": 1.48}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.83, "change": 0.21}, "mut... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | {
"plogp": {
"source": 0.41,
"target": 1.89,
"change": 1.48
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenicity": {
... | 4 | val | seen | CC(C)c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:22c251d1f5ad9f03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C2CCCCC2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 </SMILES> | {"source_smiles": "O=C1CN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C2CCCCC2N1", "properties": {"plogp": {"source": -3.12, "target": -1.8, "change": 1.32}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.87, "change": 0.4}, "mutag... | bbbp+plogp+qed | O=C1CN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C2CCCCC2N1 | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 | {
"plogp": {
"source": -3.12,
"target": -1.8,
"change": 1.32
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.87,
"change": 0.4
},
"mutagenicity": ... | 0 | val | seen | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC2CCCC21 | bbbp+plogp+qed |
mumoinstruct:train:1222f9a94528a420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.58, "change": 1.58}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.23, "target": 0.98, "change": 0.75}, "bbbp": {"source": 0.52, "target":... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.58,
"change": 1.58
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.23,
"target": 0.98,
"change": 0.75
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 0 | val | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:24a6bae546f40431 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)n(-c2cc(NC(CO)c3ccc(Cl)c(F)c3)ncn2)[nH+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1cc(NC(CO)c2ccc(Cl)c(F)c2)ncn1 </SMILES> | {"source_smiles": "Cc1cc(N)n(-c2cc(NC(CO)c3ccc(Cl)c(F)c3)ncn2)[nH+]1", "properties": {"plogp": {"source": -1.29, "target": 0.61, "change": 1.9}, "qed": {"source": 0.64, "target": 0.9, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.8, "change": 0.39}, "mutage... | bbbp+plogp+qed | Cc1cc(N)n(-c2cc(NC(CO)c3ccc(Cl)c(F)c3)ncn2)[nH+]1 | Cc1cc(NC(CO)c2ccc(Cl)c(F)c2)ncn1 | {
"plogp": {
"source": -1.29,
"target": 0.61,
"change": 1.9
},
"qed": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.8,
"change": 0.39
},
"mutagenicity": {
"... | 4 | val | seen | Cc1cc(NC(CO)c2ccc(Cl)c(F)c2)ncn1 | bbbp+plogp+qed |
mumoinstruct:train:49793dcdf212e371 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCC1CC1NC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 </SMILES> | {"source_smiles": "CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1", "properties": {"plogp": {"source": -3.3, "target": -1.97, "change": 1.33}, "qed": {"source": 0.49, "target": 0.73, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35}, "mutage... | bbbp+plogp+qed | CC1CC(NC(=O)NCCNS(C)(=O)=O)CC[NH+]1Cc1ccccc1 | CCCC1CC1NC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 | {
"plogp": {
"source": -3.3,
"target": -1.97,
"change": 1.33
},
"qed": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity"... | 4 | val | seen | CCCC1CC1NC(=O)NC1CC[NH+](Cc2ccccc2)C(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:29dc7f15307f4840 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 </SMILES> | {"source_smiles": "CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1", "properties": {"plogp": {"source": -1.73, "target": -0.08, "change": 1.65}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | CN1CC=C(c2c(N)nc(N)[nH]c2=O)CC1 | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | {
"plogp": {
"source": -1.73,
"target": -0.08,
"change": 1.65
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenici... | 2 | val | seen | Nc1nc(N)c(C2=CCN(Cc3ccccc3)CC2)c(=O)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:bd89b1e1f3c110d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 2.32, "change": 1.64}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.61, "change": 0.22}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 0.68,
"target": 2.32,
"change": 1.64
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.61,
"change": 0.22
},
"mutagenicity": {
... | 5 | val | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1255903ab50eb436 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC(=O)N1CCCC1c1nnc2n1CC[NH+](Cc1ccccc1Cl)CC2 </SMILES> | {"source_smiles": "CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2", "properties": {"plogp": {"source": -8.04, "target": -5.55, "change": 2.49}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.09, "target": 0.53, "change": 0.44}, "mutagenicity"... | bbbp+plogp+qed | CC(=O)N1CCCC1c1nnc2n1CC[NH+](CCO)CC2 | CC(=O)N1CCCC1c1nnc2n1CC[NH+](Cc1ccccc1Cl)CC2 | {
"plogp": {
"source": -8.04,
"target": -5.55,
"change": 2.49
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.09,
"target": 0.53,
"change": 0.44
},
"mutagenicity... | 2 | val | seen | CC(=O)N1CCCC1c1nnc2n1CC[NH+](Cc1ccccc1Cl)CC2 | bbbp+plogp+qed |
mumoinstruct:train:f1f088e331291d46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)N1CCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 </SMILES> | {"source_smiles": "CCC(CO)N1CCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1", "properties": {"plogp": {"source": -2.84, "target": -0.94, "change": 1.9}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.02, "change": -0.02}, "bbbp": {"source": 0.23, "target": 0.63, "change": 0.4}, "mut... | bbbp+plogp+qed | CCC(CO)N1CCN(C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)CC1 | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 | {
"plogp": {
"source": -2.84,
"target": -0.94,
"change": 1.9
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.02,
"change": -0.02
},
"bbbp": {
"source": 0.23,
"target": 0.63,
"change": 0.4
},
"mutagenici... | 1 | val | seen | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:2f6d66373d08e489 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cc1cccc2cc(CN(CC3CC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1", "properties": {"plogp": {"source": -0.18, "target": 2.81, "change": 2.99}, "qed": {"source": 0.53, "target": 0.64, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.97, "change":... | bbbp+plogp+qed | CC[NH+]1CCCC1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 | Cc1cccc2cc(CN(CC3CC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 | {
"plogp": {
"source": -0.18,
"target": 2.81,
"change": 2.99
},
"qed": {
"source": 0.53,
"target": 0.64,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity... | 0 | val | seen | Cc1cccc2cc(CN(CC3CC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 | bbbp+plogp+qed |
mumoinstruct:train:9241518510fab0d2 | 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 Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(CBr)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": -20.51, "change": 1.44}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.56, "target": 0.91, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.51,
"change": 1.44
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutageni... | 4 | val | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:0d5a177786a2d462 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1 </SMILES> | {"source_smiles": "O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1", "properties": {"plogp": {"source": -1.31, "target": 0.69, "change": 2.0}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.86, "change": 0.39}, "mutagenic... | bbbp+plogp+qed | O=C([O-])c1cccc(S(=O)(=O)NCC2COc3ccccc3O2)c1 | Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1 | {
"plogp": {
"source": -1.31,
"target": 0.69,
"change": 2
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.86,
"change": 0.39
},
"mutagenicity": {
"... | 5 | val | seen | Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8dcb8d4bbc937a1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 1.03, "change": 1.58}, "qed": {"source": 0.18, "target": 0.7, "change": 0.52}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mutagenicity"... | bbbp+plogp+qed | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.03,
"change": 1.58
},
"qed": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity... | 1 | val | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:24a3fdb28c10320b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCN1CC[NH+](CC(C)CNC(=O)N(C)C2CCC2)CC1 </SMILES> | {"source_smiles": "CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1", "properties": {"plogp": {"source": -4.2, "target": -2.94, "change": 1.26}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.81, "change": 0.54}, "mutagenicity... | bbbp+plogp+qed | CCN1CC[NH+](CC(C)CNC(=O)N(C)CC(C)O)CC1 | CCN1CC[NH+](CC(C)CNC(=O)N(C)C2CCC2)CC1 | {
"plogp": {
"source": -4.2,
"target": -2.94,
"change": 1.26
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.81,
"change": 0.54
},
"mutagenicity"... | 0 | val | seen | CCN1CC[NH+](CC(C)CNC(=O)N(C)C2CCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:97d44f9f04cbceb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OCCC1C(=O)Nc1cccc(OCCC[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COC(=O)Nc1cccc(NC(=O)C2CCOC2C)c1 </SMILES> | {"source_smiles": "CC1OCCC1C(=O)Nc1cccc(OCCC[NH+](C)C)c1", "properties": {"plogp": {"source": -1.9, "target": 0.12, "change": 2.02}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, "mutagenicity": {... | bbbp+plogp+qed | CC1OCCC1C(=O)Nc1cccc(OCCC[NH+](C)C)c1 | COC(=O)Nc1cccc(NC(=O)C2CCOC2C)c1 | {
"plogp": {
"source": -1.9,
"target": 0.12,
"change": 2.02
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity": {
... | 0 | val | seen | COC(=O)Nc1cccc(NC(=O)C2CCOC2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:f180e0ec5527d51d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1", "properties": {"plogp": {"source": -0.56, "target": 1.03, "change": 1.59}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.8, "change": 0.38}, "mutagenici... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(O)nc(O)n2)c1 | CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1 | {
"plogp": {
"source": -0.56,
"target": 1.03,
"change": 1.59
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"mutagenicity": {
... | 2 | val | seen | CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:1172fbd108c1695d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCc1cc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COCc1cc(CNC(=O)c2c(C)c(C)cc(C)c2C)n[nH]1 </SMILES> | {"source_smiles": "COCc1cc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n[nH]1", "properties": {"plogp": {"source": -0.56, "target": 0.9, "change": 1.46}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.61, "target": 0.86, "change": 0.25}, "mutagenici... | bbbp+plogp+qed | COCc1cc(CNC(=O)c2c(C)cc(C)[nH]c2=O)n[nH]1 | COCc1cc(CNC(=O)c2c(C)c(C)cc(C)c2C)n[nH]1 | {
"plogp": {
"source": -0.56,
"target": 0.9,
"change": 1.46
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.61,
"target": 0.86,
"change": 0.25
},
"mutagenicity":... | 2 | val | seen | COCc1cc(CNC(=O)c2c(C)c(C)cc(C)c2C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:1f6f00bf1dd3c544 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.26, "change": 1.93}, "qed": {"source": 0.52, "target": 0.74, "change": 0.22}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.6, "change": 0.48}, "muta... | bbbp+plogp+qed | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -2.26,
"change": 1.93
},
"qed": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.6,
"change": 0.48
},
"mutagenici... | 1 | val | seen | CCCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5932d1c038054081 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CC(C)C(C)C(O)c2ccc(O)c(OC)c2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O </SMILES> | {"source_smiles": "COc1cc(CC(C)C(C)C(O)c2ccc(O)c(OC)c2)ccc1O", "properties": {"plogp": {"source": 0.78, "target": 2.1, "change": 1.32}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.25, "target": 0.71, "change": 0.46}, "mutagenic... | bbbp+plogp+qed | COc1cc(CC(C)C(C)C(O)c2ccc(O)c(OC)c2)ccc1O | COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O | {
"plogp": {
"source": 0.78,
"target": 2.1,
"change": 1.32
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.25,
"target": 0.71,
"change": 0.46
},
"mutagenicit... | 1 | val | seen | COc1cc(CC(C)C(C)Cc2ccccc2)ccc1O | bbbp+plogp+qed |
mumoinstruct:train:40970a3b016a5621 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)[O-])OCC(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2 </SMILES> | {"source_smiles": "Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)[O-])OCC(=O)N2", "properties": {"plogp": {"source": -2.35, "target": 0.89, "change": 3.24}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.91, "change": 0.25}, "mutageni... | bbbp+plogp+qed | Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)[O-])OCC(=O)N2 | Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2 | {
"plogp": {
"source": -2.35,
"target": 0.89,
"change": 3.24
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"mutagenicity": {
... | 5 | val | seen | Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCC(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:645c461699c60054 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1nc(CCC2CCNCC2)c[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CC(C)N1CCC(CCc2c[nH]cn2)CC1 </SMILES> | {"source_smiles": "c1nc(CCC2CCNCC2)c[nH]1", "properties": {"plogp": {"source": -0.37, "target": 0.68, "change": 1.05}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.21}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | c1nc(CCC2CCNCC2)c[nH]1 | CC(C)N1CCC(CCc2c[nH]cn2)CC1 | {
"plogp": {
"source": -0.37,
"target": 0.68,
"change": 1.05
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenici... | 2 | val | seen | CC(C)N1CCC(CCc2c[nH]cn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:4fed943e1a115cac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)NC(=O)NCC(c1ccco1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC(NC(=O)NCC(c1ccco1)[NH+](C)C)c1ccccc1Cl </SMILES> | {"source_smiles": "CCC(CO)NC(=O)NCC(c1ccco1)[NH+](C)C", "properties": {"plogp": {"source": -3.25, "target": -0.71, "change": 2.54}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.41, "change": 0.21}, "mutagenicity": {"s... | bbbp+plogp+qed | CCC(CO)NC(=O)NCC(c1ccco1)[NH+](C)C | CCC(NC(=O)NCC(c1ccco1)[NH+](C)C)c1ccccc1Cl | {
"plogp": {
"source": -3.25,
"target": -0.71,
"change": 2.54
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.41,
"change": 0.21
},
"mutagenicity": {
... | 4 | val | seen | CCC(NC(=O)NCC(c1ccco1)[NH+](C)C)c1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:a6033904ed369dc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(NC(=O)NC1CC(C)[NH+](C2CC2)C1)c1ccc(F)c(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COCC(NC(=O)NC1CCCC1C)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "COCC(NC(=O)NC1CC(C)[NH+](C2CC2)C1)c1ccc(F)c(F)c1", "properties": {"plogp": {"source": -2.55, "target": 0.5, "change": 3.05}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.01, "change": -0.04}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, "m... | bbbp+plogp+qed | COCC(NC(=O)NC1CC(C)[NH+](C2CC2)C1)c1ccc(F)c(F)c1 | COCC(NC(=O)NC1CCCC1C)c1ccc(F)c(F)c1 | {
"plogp": {
"source": -2.55,
"target": 0.5,
"change": 3.05
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.01,
"change": -0.04
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenici... | 1 | val | seen | COCC(NC(=O)NC1CCCC1C)c1ccc(F)c(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:8be3314ed0d7f684 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 2.3, "change": 1.3}, "qed": {"source": 0.35, "target": 0.52, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.48, "target": 0.89, "change": 0.41}, "mutag... | bbbp+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1,
"target": 2.3,
"change": 1.3
},
"qed": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"mutagenicity": {... | 2 | val | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:a8f393e027660956 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(C(=O)NCCN1CCOCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 </SMILES> | {"source_smiles": "CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1", "properties": {"plogp": {"source": -4.83, "target": -3.81, "change": 1.02}, "qed": {"source": 0.44, "target": 0.56, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.11, "change": 0.09}, "bbbp": {"source": 0.31, "target": 0.78, "ch... | bbbp+plogp+qed | CC(C(=O)NCCC[NH+]1CCCCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 | CC(C(=O)NCCN1CCOCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 | {
"plogp": {
"source": -4.83,
"target": -3.81,
"change": 1.02
},
"qed": {
"source": 0.44,
"target": 0.56,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.11,
"change": 0.09
},
"bbbp": {
"source": 0.31,
"target": 0.78,
"change": 0.47
},
"mutagenic... | 0 | val | seen | CC(C(=O)NCCN1CCOCC1)C1CCN(C(=O)C2C=c3cc(Cl)ccc3=[NH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:aef165cf12c6a7da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1", "properties": {"plogp": {"source": 0.92, "target": 2.24, "change": 1.32}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mutagen... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccccc2)c1 | O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 | {
"plogp": {
"source": 0.92,
"target": 2.24,
"change": 1.32
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 5 | val | seen | O=C(COC(=O)c1cccc(Cl)c1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:cc429615f7d136bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](C)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1", "properties": {"plogp": {"source": -1.2, "target": 1.33, "change": 2.53}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.82, "change": 0.52}, "m... | bbbp+plogp+qed | C[NH+](C)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | {
"plogp": {
"source": -1.2,
"target": 1.33,
"change": 2.53
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"mutagenicity": {
... | 1 | val | seen | CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:1cd695ad549eb5c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCCC1CCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CC2(O)CCN(C(=O)CCC3CCCC[NH+]3C)CC2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCCCC1CCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1", "properties": {"plogp": {"source": -5.15, "target": -1.49, "change": 3.66}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.09, "target": 0.5, "change": 0.41}, "mutag... | bbbp+plogp+qed | C[NH+]1CCCCC1CCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 | Cc1ccc(CC2(O)CCN(C(=O)CCC3CCCC[NH+]3C)CC2)cc1 | {
"plogp": {
"source": -5.15,
"target": -1.49,
"change": 3.66
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.09,
"target": 0.5,
"change": 0.41
},
"mutagenicity"... | 5 | val | seen | Cc1ccc(CC2(O)CCN(C(=O)CCC3CCCC[NH+]3C)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:2e2a460d26af8992 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(NCCO)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(NCCO)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.24, "target": 0.63, "change": 1.87}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.31, "target": 0.03, "change": -0.28}, "bbbp": {"source": 0.71, "target": 0.95, "change": 0.24}, "mutagenicity": {"sou... | bbbp+plogp+qed | CN1CCN(c2cc(NCCO)nc(N)n2)CC1 | CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1 | {
"plogp": {
"source": -1.24,
"target": 0.63,
"change": 1.87
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.31,
"target": 0.03,
"change": -0.28
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenic... | 0 | val | seen | CN1CCN(c2cc(NCc3ccc(F)cc3)nc(N)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:056e7e5c63ba9f45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 </SMILES> | {"source_smiles": "O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO", "properties": {"plogp": {"source": -2.83, "target": -0.94, "change": 1.89}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.21, "target": 0.63, "change": 0.42}, "mutagenici... | bbbp+plogp+qed | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCCC1CO | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 | {
"plogp": {
"source": -2.83,
"target": -0.94,
"change": 1.89
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.21,
"target": 0.63,
"change": 0.42
},
"mutagenic... | 5 | val | seen | O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)N1CCC2(CCCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8599ac8d62d14c03 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1 </SMILES> | {"source_smiles": "COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -2.91, "target": 1.26, "change": 4.17}, "qed": {"source": 0.48, "target": 0.59, "change": 0.11}, "drd2": {"source": 0.32, "target": 0.02, "change": -0.3}, "bbbp": {"source": 0.47, "target": 0.84, "change": 0.37... | bbbp+plogp+qed | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCCN(CCO)CC1 | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1 | {
"plogp": {
"source": -2.91,
"target": 1.26,
"change": 4.17
},
"qed": {
"source": 0.48,
"target": 0.59,
"change": 0.11
},
"drd2": {
"source": 0.32,
"target": 0.02,
"change": -0.3
},
"bbbp": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"mutagenici... | 0 | val | seen | COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(N(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:069737dc0859e4a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.62, "change": 1.68}, "qed": {"source": 0.3, "target": 0.49, "change": 0.19}, "drd2": {"source": 0.37, "target": 0.92, "change": 0.55}, "bbbp": {"source": 0.21, "target": 0... | bbbp+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.62,
"change": 1.68
},
"qed": {
"source": 0.3,
"target": 0.49,
"change": 0.19
},
"drd2": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 2 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:8d9b014401cec386 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCc1ccccc1NCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1 </SMILES> | {"source_smiles": "COCCNCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1", "properties": {"plogp": {"source": -5.54, "target": -3.43, "change": 2.11}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.27, "target": 0.59, "change": 0.32}, "mutagenic... | bbbp+plogp+qed | COCCNCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1 | CCc1ccccc1NCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1 | {
"plogp": {
"source": -5.54,
"target": -3.43,
"change": 2.11
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.27,
"target": 0.59,
"change": 0.32
},
"mutagenic... | 0 | val | seen | CCc1ccccc1NCc1cc(=O)nc(C2C[NH+]3CCN2CC3)[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:be7ea1195e667453 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CCNC(=O)C2CSCN2C(=O)c2c[nH]c3ccccc23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(NCc1ccc(F)c(Cl)c1)C1CSCN1C(=O)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CCNC(=O)C2CSCN2C(=O)c2c[nH]c3ccccc23)cc1", "properties": {"plogp": {"source": -0.14, "target": 1.38, "change": 1.52}, "qed": {"source": 0.52, "target": 0.68, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.88, "change": 0.46... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CCNC(=O)C2CSCN2C(=O)c2c[nH]c3ccccc23)cc1 | O=C(NCc1ccc(F)c(Cl)c1)C1CSCN1C(=O)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.14,
"target": 1.38,
"change": 1.52
},
"qed": {
"source": 0.52,
"target": 0.68,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"mutagenicity": {
... | 2 | val | seen | O=C(NCc1ccc(F)c(Cl)c1)C1CSCN1C(=O)c1c[nH]c2ccccc12 | bbbp+plogp+qed |
mumoinstruct:train:80dbcfb234197e92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1", "properties": {"plogp": {"source": -0.67, "target": 0.6, "change": 1.27}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.94, "change": 0.52}, ... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | {
"plogp": {
"source": -0.67,
"target": 0.6,
"change": 1.27
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"mutagenicity":... | 2 | val | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ncc(C4CC4)cn3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bad98e915ae79475 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Nc1nc(O)c(Cl)c(-c2ccc(Cl)c(Cl)c2)n1 </SMILES> | {"source_smiles": "Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1", "properties": {"plogp": {"source": 0.43, "target": 1.51, "change": 1.08}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.61, "change": 0.44}, "mutagenicity": {"source"... | bbbp+plogp+qed | Nc1nc(O)c(Cl)c(-c2ccc(O)cc2)n1 | Nc1nc(O)c(Cl)c(-c2ccc(Cl)c(Cl)c2)n1 | {
"plogp": {
"source": 0.43,
"target": 1.51,
"change": 1.08
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.61,
"change": 0.44
},
"mutagenicity": {
... | 2 | val | seen | Nc1nc(O)c(Cl)c(-c2ccc(Cl)c(Cl)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:62e2ac6cd2e51c12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(C(=O)NCC[NH+]2CCCCCC2)c(N2CCCC2=O)c2cc(F)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cn1c(C(=O)NCC2CCCO2)c(N2CCCC2=O)c2cc(F)ccc21 </SMILES> | {"source_smiles": "Cn1c(C(=O)NCC[NH+]2CCCCCC2)c(N2CCCC2=O)c2cc(F)ccc21", "properties": {"plogp": {"source": -4.49, "target": 0.21, "change": 4.7}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.53, "target": 0.98, "change": 0.45}, "... | bbbp+plogp+qed | Cn1c(C(=O)NCC[NH+]2CCCCCC2)c(N2CCCC2=O)c2cc(F)ccc21 | Cn1c(C(=O)NCC2CCCO2)c(N2CCCC2=O)c2cc(F)ccc21 | {
"plogp": {
"source": -4.49,
"target": 0.21,
"change": 4.7
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.53,
"target": 0.98,
"change": 0.45
},
"mutagenicity":... | 5 | val | seen | Cn1c(C(=O)NCC2CCCO2)c(N2CCCC2=O)c2cc(F)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:810c7e41cc297ef5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.44, "target": 0.54, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.52, "target": 0.79, "change": ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.44,
"target": 0.54,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenicity... | 5 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:b77b24d70920bcf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)Cc1ccccc1CNC(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCCC(Cc2ccccc2CNC(=O)N2CCOCC2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)Cc1ccccc1CNC(=O)N1CCOCC1", "properties": {"plogp": {"source": -1.14, "target": 1.12, "change": 2.26}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.99, "change": 0.34}, "mutagenicity": {"... | bbbp+plogp+qed | CC[NH+](CC)Cc1ccccc1CNC(=O)N1CCOCC1 | CC1CCCC(Cc2ccccc2CNC(=O)N2CCOCC2)C1 | {
"plogp": {
"source": -1.14,
"target": 1.12,
"change": 2.26
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicity": {
... | 0 | val | seen | CC1CCCC(Cc2ccccc2CNC(=O)N2CCOCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:58215fc833cd3c72 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)C(=O)NCC(c2ccccc2)[NH+](C)C)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(NC(=O)C(=O)NCc2ccccc2OC)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(NC(=O)C(=O)NCC(c2ccccc2)[NH+](C)C)cc1Cl", "properties": {"plogp": {"source": -0.84, "target": 1.78, "change": 2.62}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.88, "change": 0.53}, "mutag... | bbbp+plogp+qed | COc1ccc(NC(=O)C(=O)NCC(c2ccccc2)[NH+](C)C)cc1Cl | COc1ccc(NC(=O)C(=O)NCc2ccccc2OC)cc1Cl | {
"plogp": {
"source": -0.84,
"target": 1.78,
"change": 2.62
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"mutagenicity": {
... | 0 | val | seen | COc1ccc(NC(=O)C(=O)NCc2ccccc2OC)cc1Cl | bbbp+plogp+qed |
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