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:5c4c473014545ba0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1cc2cc(NC(=O)C(=O)NC3CCCC([NH+](C)C)C3)ccc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CCCC(NC(=O)C(=O)Nc2ccc3nn(C(C)C)cc3c2)C1 </SMILES> | {"source_smiles": "CC(C)n1cc2cc(NC(=O)C(=O)NC3CCCC([NH+](C)C)C3)ccc2n1", "properties": {"plogp": {"source": -2.0, "target": 0.51, "change": 2.51}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.25}, "mut... | bbbp+plogp+qed | CC(C)n1cc2cc(NC(=O)C(=O)NC3CCCC([NH+](C)C)C3)ccc2n1 | CC1CCCC(NC(=O)C(=O)Nc2ccc3nn(C(C)C)cc3c2)C1 | {
"plogp": {
"source": -2,
"target": 0.51,
"change": 2.51
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenicity": {
"s... | 1 | train | seen | CC1CCCC(NC(=O)C(=O)Nc2ccc3nn(C(C)C)cc3c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:18cda3f67d646974 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.12, "change": 3.65}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.41, "change": 0.41}, "bbbp": {"source": 0.44, "target": 0.91, "change": 0.47}, "mutagenicity": {"so... | bbbp+plogp+qed | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.53,
"target": 1.12,
"change": 3.65
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.41,
"change": 0.41
},
"bbbp": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"mutagenicity"... | 0 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bd9e8b63874fb465 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCc1ccc(N2CC(C(=O)NC3CC3C)CC2=O)cc1 </SMILES> | {"source_smiles": "CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1", "properties": {"plogp": {"source": -1.69, "target": 0.05, "change": 1.74}, "qed": {"source": 0.71, "target": 0.92, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.99, "change": 0.44}, "mutagenicit... | bbbp+plogp+qed | CCc1ccc(N2CC(C(=O)NCCC[NH+](C)C)CC2=O)cc1 | CCc1ccc(N2CC(C(=O)NC3CC3C)CC2=O)cc1 | {
"plogp": {
"source": -1.69,
"target": 0.05,
"change": 1.74
},
"qed": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | CCc1ccc(N2CC(C(=O)NC3CC3C)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:19c57a4bd0385195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 0.69, "target": 1.7, "change": 1.01}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.52, "change": 0.3}, "bbbp": {"source": 0.29, "target": 0.86, "cha... | bbbp+plogp+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": 0.69,
"target": 1.7,
"change": 1.01
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"bbbp": {
"source": 0.29,
"target": 0.86,
"change": 0.57
},
"mutagenicity"... | 1 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | bbbp+plogp+qed |
mumoinstruct:train:10e905c4c6e9dc81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(C)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES> | {"source_smiles": "O=C(O)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O", "properties": {"plogp": {"source": -1.57, "target": -0.47, "change": 1.1}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.94, "change": 0.29}, "mutagenic... | bbbp+plogp+qed | O=C(O)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | CC(C)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | {
"plogp": {
"source": -1.57,
"target": -0.47,
"change": 1.1
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.94,
"change": 0.29
},
"mutagenicity": {
... | 1 | train | seen | CC(C)CC1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | bbbp+plogp+qed |
mumoinstruct:train:3468c33bf56faba3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.34, "change": 2.36}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.99, "change": 0.38}, "mutag... | bbbp+plogp+qed | C[NH+](C)C(C)(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 | CC(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.34,
"change": 2.36
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.99,
"change": 0.38
},
"mutagenicity": {
... | 0 | train | seen | CC(C)CNC(=O)N1CCN(C(=O)CCC2CCCC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:91beee4408d2453a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -18.58, "change": 10.03}, "qed": {"source": 0.29, "target": 0.55, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.93, "change": 0.9}, "bbbp": {"sourc... | bbbp+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -18.58,
"change": 10.03
},
"qed": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.93,
"change": 0.9
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutagen... | 4 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:ed54bc69535c633d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)C1CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 </SMILES> | {"source_smiles": "NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1", "properties": {"plogp": {"source": -6.95, "target": -4.48, "change": 2.47}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.2, "target": 0.47, "change": 0.27}, "mutagenicity":... | bbbp+plogp+qed | NC1=[NH+]CC2(CC[NH2+]CC2)N1CC1CCCO1 | CC(C)C1CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 | {
"plogp": {
"source": -6.95,
"target": -4.48,
"change": 2.47
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.2,
"target": 0.47,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CC(C)C1CC2(CCO1)C[NH+]=C(N)N2CC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:9cea3c04fb5da476 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12", "properties": {"plogp": {"source": 0.76, "target": 2.06, "change": 1.3}, "qed": {"source": 0.51, "target": 0.78, "change": 0.27}, "drd2": {"source": 0.3, "target": 0.93, "change": 0.63}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "m... | bbbp+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.76,
"target": 2.06,
"change": 1.3
},
"qed": {
"source": 0.51,
"target": 0.78,
"change": 0.27
},
"drd2": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity":... | 4 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:4ff25f7d772c8e1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1", "properties": {"plogp": {"source": 0.11, "target": 1.43, "change": 1.32}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.14, "target": 0.54, "change": 0.4}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | {
"plogp": {
"source": 0.11,
"target": 1.43,
"change": 1.32
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"mutagenicity"... | 0 | train | seen | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:04e2da6b5afcfaa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NC1CC1)C1CCCN(C(=O)Nc2cccs2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1", "properties": {"plogp": {"source": -2.09, "target": 0.46, "change": 2.55}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)C1CCCN(C(=O)Nc2cccs2)C1 | O=C(NC1CC1)C1CCCN(C(=O)Nc2cccs2)C1 | {
"plogp": {
"source": -2.09,
"target": 0.46,
"change": 2.55
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | O=C(NC1CC1)C1CCCN(C(=O)Nc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:31f748b7f3bbffcc | 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)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.26, "change": 1.08}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.04, "change": -0.06}, "bbbp": {"source": 0.22, "target": 0.49, "change": 0.27}, "m... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CN(C)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 | {
"plogp": {
"source": -1.34,
"target": -0.26,
"change": 1.08
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.04,
"change": -0.06
},
"bbbp": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"mutagenic... | 1 | train | seen | CN(C)CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:c54bbb3b15bd8c15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.02, "change": 1.34}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.67, "change": 0.52}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "m... | bbbp+plogp+qed | CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.02,
"change": 1.34
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.67,
"change": 0.52
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b5814bbb05483a14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ccnc1C(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cn1ccnc1C(NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 </SMILES> | {"source_smiles": "Cn1ccnc1C(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccccc1", "properties": {"plogp": {"source": 0.29, "target": 1.98, "change": 1.69}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.77, "change": 0.4}, "mutagen... | bbbp+plogp+qed | Cn1ccnc1C(NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccccc1 | Cn1ccnc1C(NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 | {
"plogp": {
"source": 0.29,
"target": 1.98,
"change": 1.69
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.77,
"change": 0.4
},
"mutagenicity": {
... | 0 | train | seen | Cn1ccnc1C(NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:66c7c906eab7a1f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> C[NH+](CCNC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1F)C1CCCCC1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)C1CCCCC1", "properties": {"plogp": {"source": -2.35, "target": -0.29, "change": 2.06}, "qed": {"source": 0.53, "target": 0.65, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.63, "change": 0.2}, "mutag... | bbbp+plogp+qed | C[NH+](CCNC(=O)C(=O)Nc1ccc(C(N)=O)cc1F)C1CCCCC1 | C[NH+](CCNC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1F)C1CCCCC1 | {
"plogp": {
"source": -2.35,
"target": -0.29,
"change": 2.06
},
"qed": {
"source": 0.53,
"target": 0.65,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"mutagenicity": {
... | 0 | train | seen | C[NH+](CCNC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1F)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:41d5f82f74db443d | 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> Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.12, "change": 9.23}, "qed": {"source": 0.2, "target": 0.6, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"source": 0.63, "target": 0.99, "... | bbbp+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.12,
"change": 9.23
},
"qed": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicity"... | 5 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:484c716493f43355 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.42, "change": 1.07}, "qed": {"source": 0.21, "target": 0.47, "change": 0.26}, "drd2": {"source": 0.49, "target": 0.98, "change": 0.49}, "bbbp": {"source": 0.74, "target":... | bbbp+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.42,
"change": 1.07
},
"qed": {
"source": 0.21,
"target": 0.47,
"change": 0.26
},
"drd2": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 1 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:79271b411359c720 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)CC1CCC1 </SMILES> | {"source_smiles": "CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1", "properties": {"plogp": {"source": -0.05, "target": 1.4, "change": 1.45}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicit... | bbbp+plogp+qed | CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1 | CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)CC1CCC1 | {
"plogp": {
"source": -0.05,
"target": 1.4,
"change": 1.45
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": {
"... | 4 | train | seen | CC(CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)CC1CCC1 | bbbp+plogp+qed |
mumoinstruct:train:00a91bdbe68b8cb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES> | {"source_smiles": "O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2", "properties": {"plogp": {"source": -18.55, "target": -17.34, "change": 1.21}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "muta... | bbbp+plogp+qed | O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | {
"plogp": {
"source": -18.55,
"target": -17.34,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 4 | train | seen | CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:a65d5bacf59f842d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)NCc1ccncc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> CCC(CO)NCc1ccc(Br)cc1 </SMILES> | {"source_smiles": "CCC(CO)NCc1ccncc1", "properties": {"plogp": {"source": -0.22, "target": 0.94, "change": 1.16}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.83, "change": 0.38}, "mutagenicity": {"source": 0.03,... | bbbp+plogp+qed | CCC(CO)NCc1ccncc1 | CCC(CO)NCc1ccc(Br)cc1 | {
"plogp": {
"source": -0.22,
"target": 0.94,
"change": 1.16
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.83,
"change": 0.38
},
"mutagenic... | 0 | train | seen | CCC(CO)NCc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:88a1861daf74b870 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]CC1(C(O)c2ccccc2)CC1)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([NH2+]CC1(C(O)c2ccccc2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CC([NH2+]CC1(C(O)c2ccccc2)CC1)c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -1.4, "target": -0.3, "change": 1.1}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.25, "target": 0.79, "change": 0.54}, "mut... | bbbp+plogp+qed | CC([NH2+]CC1(C(O)c2ccccc2)CC1)c1ccc(S(N)(=O)=O)cc1 | CC([NH2+]CC1(C(O)c2ccccc2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": -1.4,
"target": -0.3,
"change": 1.1
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.25,
"target": 0.79,
"change": 0.54
},
"mutagenicity": {... | 0 | train | seen | CC([NH2+]CC1(C(O)c2ccccc2)CC1)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f69414f625812d6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccccc3C)C=C1C(=O)[NH+]=2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2", "properties": {"plogp": {"source": -5.91, "target": -2.67, "change": 3.24}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.92, "change": 0.47}, "mutagen... | bbbp+plogp+qed | Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 | Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccccc3C)C=C1C(=O)[NH+]=2 | {
"plogp": {
"source": -5.91,
"target": -2.67,
"change": 3.24
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.92,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc2c(c1)=C1SC(C(=O)N(C)c3ccccc3C)C=C1C(=O)[NH+]=2 | bbbp+plogp+qed |
mumoinstruct:train:8fa5c9cffc5fcdc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ccc(NC(=O)CN3CSCC3=O)c(C)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(NC(=O)CN2CSCC2=O)c(C)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ccc(NC(=O)CN3CSCC3=O)c(C)c2)CC1", "properties": {"plogp": {"source": -1.95, "target": 0.75, "change": 2.7}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.98, "change": 0.74}, "mutagenic... | bbbp+plogp+qed | CC[NH+]1CCN(c2ccc(NC(=O)CN3CSCC3=O)c(C)c2)CC1 | Cc1ccc(NC(=O)CN2CSCC2=O)c(C)c1 | {
"plogp": {
"source": -1.95,
"target": 0.75,
"change": 2.7
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.98,
"change": 0.74
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(NC(=O)CN2CSCC2=O)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:888acc531cddf945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CSCc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> NC(=O)CSCc1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(=O)CSCc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.23, "target": 1.36, "change": 1.59}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"source"... | bbbp+plogp+qed | NC(=O)CSCc1ccc(S(N)(=O)=O)cc1 | NC(=O)CSCc1ccc(Br)cc1 | {
"plogp": {
"source": -0.23,
"target": 1.36,
"change": 1.59
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | NC(=O)CSCc1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e74438ed31dbcf9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.96, "change": 1.62}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.34,
"target": 1.96,
"change": 1.62
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f2ad3c2e995b9bab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1", "properties": {"plogp": {"source": -1.41, "target": 0.49, "change": 1.9}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.58, "target": 0.84, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5CCC(C4)O5)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 | {
"plogp": {
"source": -1.41,
"target": 0.49,
"change": 1.9
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N(C)C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:144968933693d866 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1[NH2+]CCC1C(=O)Nc1cccc(OCC(N)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccccc1C1CC1C(=O)Nc1cccc(OCC(N)=O)c1 </SMILES> | {"source_smiles": "CC1[NH2+]CCC1C(=O)Nc1cccc(OCC(N)=O)c1", "properties": {"plogp": {"source": -2.73, "target": 0.69, "change": 3.42}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mutagenicity": ... | bbbp+plogp+qed | CC1[NH2+]CCC1C(=O)Nc1cccc(OCC(N)=O)c1 | Cc1ccccc1C1CC1C(=O)Nc1cccc(OCC(N)=O)c1 | {
"plogp": {
"source": -2.73,
"target": 0.69,
"change": 3.42
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccccc1C1CC1C(=O)Nc1cccc(OCC(N)=O)c1 | bbbp+plogp+qed |
mumoinstruct:train:8f3f0a12abb5e068 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1", "properties": {"plogp": {"source": 1.36, "target": 2.6, "change": 1.24}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}... | bbbp+plogp+qed | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.36,
"target": 2.6,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fafc8c1a15b7b014 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.72, "change": 1.48}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.36, "change": 0.23}, "mutage... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.72,
"change": 1.48
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:8d00c9eac9a597cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC(C)c1cn(C)nc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1cc(S(C)(=O)=O)ccc1NC(=O)NC(C)c1cn(C)nc1C </SMILES> | {"source_smiles": "Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC(C)c1cn(C)nc1C", "properties": {"plogp": {"source": -1.49, "target": 0.49, "change": 1.98}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.85, "change": 0.64}, "muta... | bbbp+plogp+qed | Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC(C)c1cn(C)nc1C | Cc1cc(S(C)(=O)=O)ccc1NC(=O)NC(C)c1cn(C)nc1C | {
"plogp": {
"source": -1.49,
"target": 0.49,
"change": 1.98
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.85,
"change": 0.64
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc(S(C)(=O)=O)ccc1NC(=O)NC(C)c1cn(C)nc1C | bbbp+plogp+qed |
mumoinstruct:train:194b7763a6e826b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(Cl)cc1NC(=O)C(=O)NCCC(O)C(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc(Cl)cc1NC(=O)C(=O)NCCC(O)C(C)(C)C", "properties": {"plogp": {"source": 0.49, "target": 2.29, "change": 1.8}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity": {"... | bbbp+plogp+qed | COc1ccc(Cl)cc1NC(=O)C(=O)NCCC(O)C(C)(C)C | COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.49,
"target": 2.29,
"change": 1.8
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {
"so... | 4 | train | seen | COc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8e2658ee01b283b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C(=O)O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CCC(C(=O)Nc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "CCC(C(=O)O)c1ccccc1", "properties": {"plogp": {"source": 1.27, "target": 2.48, "change": 1.21}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutagenicity": {"source": 0.0, "tar... | bbbp+plogp+qed | CCC(C(=O)O)c1ccccc1 | CCC(C(=O)Nc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 1.27,
"target": 2.48,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CCC(C(=O)Nc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:147e9a928f1c33e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.28, "change": 1.21}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.48, "change": 0.48}, "bbbp": {"source": 0.45, "target": 0.68, "change": 0.23}, ... | bbbp+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.28,
"change": 1.21
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.48,
"change": 0.48
},
"bbbp": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6e29da708756f7d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCCc1ncc(C)s1)NCC1CCC[NH+](C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> C[NH+]=C(NCCc1ncc(C)s1)NCC1CCCC(C)C1 </SMILES> | {"source_smiles": "C[NH+]=C(NCCc1ncc(C)s1)NCC1CCC[NH+](C)C1", "properties": {"plogp": {"source": -5.49, "target": -2.14, "change": 3.35}, "qed": {"source": 0.38, "target": 0.56, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.58, "change": 0.47}, "mutagen... | bbbp+plogp+qed | C[NH+]=C(NCCc1ncc(C)s1)NCC1CCC[NH+](C)C1 | C[NH+]=C(NCCc1ncc(C)s1)NCC1CCCC(C)C1 | {
"plogp": {
"source": -5.49,
"target": -2.14,
"change": 3.35
},
"qed": {
"source": 0.38,
"target": 0.56,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.58,
"change": 0.47
},
"mutageni... | 0 | train | seen | C[NH+]=C(NCCc1ncc(C)s1)NCC1CCCC(C)C1 | bbbp+plogp+qed |
mumoinstruct:train:a9c42c7a3208c2d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.16, "change": 1.18}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.91, "change": 0.63}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | {
"plogp": {
"source": -1.02,
"target": 0.16,
"change": 1.18
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.91,
"change": 0.63
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CC1(F)F | bbbp+plogp+qed |
mumoinstruct:train:402e1a88e1e066b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC[NH2+]C(C(C)CC)C1CCOC2(CCSC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1", "properties": {"plogp": {"source": -5.71, "target": -2.83, "change": 2.88}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 | CCC[NH2+]C(C(C)CC)C1CCOC2(CCSC2)C1 | {
"plogp": {
"source": -5.71,
"target": -2.83,
"change": 2.88
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CCC[NH2+]C(C(C)CC)C1CCOC2(CCSC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fc0f94e9f1e9039f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)c1[nH+]ccn1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CC(c1ccc(N)cc1)c1[nH+]ccn1C1CC1 </SMILES> | {"source_smiles": "CC(N)c1[nH+]ccn1C1CC1", "properties": {"plogp": {"source": -3.2, "target": -0.95, "change": 2.25}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.04, "change": 0.01}, "bbbp": {"source": 0.52, "target": 0.83, "change": 0.31}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(N)c1[nH+]ccn1C1CC1 | CC(c1ccc(N)cc1)c1[nH+]ccn1C1CC1 | {
"plogp": {
"source": -3.2,
"target": -0.95,
"change": 2.25
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.04,
"change": 0.01
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenici... | 5 | train | seen | CC(c1ccc(N)cc1)c1[nH+]ccn1C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:aed24a9e9b20f3f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1 </SMILES> | {"source_smiles": "C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1", "properties": {"plogp": {"source": -1.95, "target": 1.87, "change": 3.82}, "qed": {"source": 0.43, "target": 0.63, "change": 0.2}, "drd2": {"source": 0.24, "target": 0.0, "change": -0.24}, "bbbp": {"source": 0.56, "target": 0.91, "... | bbbp+plogp+qed | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1 | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1 | {
"plogp": {
"source": -1.95,
"target": 1.87,
"change": 3.82
},
"qed": {
"source": 0.43,
"target": 0.63,
"change": 0.2
},
"drd2": {
"source": 0.24,
"target": 0,
"change": -0.24
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1 | bbbp+plogp+qed |
mumoinstruct:train:29035b183aa7699c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": 0.32, "change": 2.29}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.24, "target": 0.82, "change... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.97,
"target": 0.32,
"change": 2.29
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+plogp+qed |
mumoinstruct:train:6a92c826da6597b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1CN(CCC(=O)NCc2ccccc2Cl)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(CCN1CCOC(C(F)(F)F)C1)NCc1ccccc1Cl </SMILES> | {"source_smiles": "C[NH+](C)CC1CN(CCC(=O)NCc2ccccc2Cl)CCO1", "properties": {"plogp": {"source": -1.8, "target": 0.61, "change": 2.41}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.99, "change": 0.52}, "mutagenicity":... | bbbp+plogp+qed | C[NH+](C)CC1CN(CCC(=O)NCc2ccccc2Cl)CCO1 | O=C(CCN1CCOC(C(F)(F)F)C1)NCc1ccccc1Cl | {
"plogp": {
"source": -1.8,
"target": 0.61,
"change": 2.41
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.99,
"change": 0.52
},
"mutagenicity": {
... | 4 | train | seen | O=C(CCN1CCOC(C(F)(F)F)C1)NCc1ccccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:16fe1eed49f57766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(CNC(=O)C2CC(=O)N(C)C2c2cccnc2)s1 </SMILES> | {"source_smiles": "CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1", "properties": {"plogp": {"source": -3.29, "target": -0.14, "change": 3.15}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.16, "target": 0.89, "change": 0.73}, "mutage... | bbbp+plogp+qed | CN1C(=O)CC(C(=O)NCC[NH+]2CCCCC2)C1c1cccnc1 | Cc1ccc(CNC(=O)C2CC(=O)N(C)C2c2cccnc2)s1 | {
"plogp": {
"source": -3.29,
"target": -0.14,
"change": 3.15
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.16,
"target": 0.89,
"change": 0.73
},
"mutagenicit... | 2 | train | seen | Cc1ccc(CNC(=O)C2CC(=O)N(C)C2c2cccnc2)s1 | bbbp+plogp+qed |
mumoinstruct:train:a883e82bc1a74888 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN(c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O </SMILES> | {"source_smiles": "O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1", "properties": {"plogp": {"source": -1.32, "target": -0.04, "change": 1.28}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutageni... | bbbp+plogp+qed | O=C1CCC(N2C(=O)c3ccc(C(=O)O)cc3C2=O)C(=O)N1 | CN(c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O | {
"plogp": {
"source": -1.32,
"target": -0.04,
"change": 1.28
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | CN(c1ccccc1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O | bbbp+plogp+qed |
mumoinstruct:train:485737a4c5cd45d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]Cc1cncc(N(C)C2CCS(=O)(=O)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC[NH2+]Cc1cncc(N(C)C2CCC(C)CC2)n1 </SMILES> | {"source_smiles": "CC[NH2+]Cc1cncc(N(C)C2CCS(=O)(=O)C2)n1", "properties": {"plogp": {"source": -3.5, "target": -1.06, "change": 2.44}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.73, "target": 0.95, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | CC[NH2+]Cc1cncc(N(C)C2CCS(=O)(=O)C2)n1 | CC[NH2+]Cc1cncc(N(C)C2CCC(C)CC2)n1 | {
"plogp": {
"source": -3.5,
"target": -1.06,
"change": 2.44
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.73,
"target": 0.95,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | CC[NH2+]Cc1cncc(N(C)C2CCC(C)CC2)n1 | bbbp+plogp+qed |
mumoinstruct:train:d3f8499c12505bf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.69, "change": 1.03}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.95, "change": 0.57}, "bbbp": {"source": 0.36, "target": 0.66, "ch... | bbbp+plogp+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.69,
"change": 1.03
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"bbbp": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:066411243b5b148d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 </SMILES> | {"source_smiles": "O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": -2.41, "target": 0.7, "change": 3.11}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.95, "change": 0.5}, "mut... | bbbp+plogp+qed | O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 | {
"plogp": {
"source": -2.41,
"target": 0.7,
"change": 3.11
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"mutagenicity": {
"... | 5 | train | seen | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1 | bbbp+plogp+qed |
mumoinstruct:train:92bf949342a450f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.34, "change": 1.61}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mu... | bbbp+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.34,
"change": 1.61
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:f3fe5fef41d6003e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)CC[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCC(C)N(C)C(=O)Nc1cc(NC(=O)C2CC2)ccc1C </SMILES> | {"source_smiles": "Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)CC[NH+](C)C", "properties": {"plogp": {"source": -0.72, "target": 1.67, "change": 2.39}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenic... | bbbp+plogp+qed | Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(C)CC[NH+](C)C | CCC(C)N(C)C(=O)Nc1cc(NC(=O)C2CC2)ccc1C | {
"plogp": {
"source": -0.72,
"target": 1.67,
"change": 2.39
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | CCC(C)N(C)C(=O)Nc1cc(NC(=O)C2CC2)ccc1C | bbbp+plogp+qed |
mumoinstruct:train:622df4500a7d72f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12", "properties": {"plogp": {"source": 0.54, "target": 1.89, "change": 1.35}, "qed": {"source": 0.25, "target": 0.49, "change": 0.24}, "drd2": {"source": 0.32, "target": 0.06, "change": -0.26}, "bbbp": {"source": 0.32, "target": 0.84, "chan... | bbbp+plogp+qed | NCCc1c[nH]c2ccc(OCCN3CCN(C(=O)COc4ccc5[nH]cc(CCN)c5c4)CC3)cc12 | NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12 | {
"plogp": {
"source": 0.54,
"target": 1.89,
"change": 1.35
},
"qed": {
"source": 0.25,
"target": 0.49,
"change": 0.24
},
"drd2": {
"source": 0.32,
"target": 0.06,
"change": -0.26
},
"bbbp": {
"source": 0.32,
"target": 0.84,
"change": 0.52
},
"mutagenici... | 0 | train | seen | NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.68, "change": 1.92}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.75, "chan... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.6,
"target": -19.68,
"change": 1.92
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenic... | 4 | train | seen | COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+plogp+qed |
mumoinstruct:train:e3ded1eb5d24e93d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(C[NH3+])C(=O)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1CC[NH+]2CCCCC12 </SMILES> | {"source_smiles": "CC(C)CC(C[NH3+])C(=O)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -5.14, "target": -1.27, "change": 3.87}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.5, "target": 0.75, "change": 0.25}, "mutagenicity... | bbbp+plogp+qed | CC(C)CC(C[NH3+])C(=O)NC1CC[NH+]2CCCCC12 | CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1CC[NH+]2CCCCC12 | {
"plogp": {
"source": -5.14,
"target": -1.27,
"change": 3.87
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | CC(C)CC(Cc1cccc(Br)c1)C(=O)NC1CC[NH+]2CCCCC12 | bbbp+plogp+qed |
mumoinstruct:train:c873f4deac4f57cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(C(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 1.49, "change": 1.63}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.95, "change": 0.6}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 1.49,
"change": 1.63
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.95,
"change": 0.6
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)Nc2ccccc2F)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:7cc06b19c06d90fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.01, "change": 1.38}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.84, "change": 0.55}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.01,
"change": 1.38
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.84,
"change": 0.55
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccncc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:60c572e76ae6ef19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.8, "target": 2.69, "change": 1.89}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mu... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)cc1 | COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": 0.8,
"target": 2.69,
"change": 1.89
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b0dac02b9ad3ffcb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C(c1ccccc1)N1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S </SMILES> | {"source_smiles": "O=C([O-])C(c1ccccc1)N1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S", "properties": {"plogp": {"source": 1.18, "target": 2.22, "change": 1.04}, "qed": {"source": 0.31, "target": 0.5, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.92, "change": 0.... | bbbp+plogp+qed | O=C([O-])C(c1ccccc1)N1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S | CN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S | {
"plogp": {
"source": 1.18,
"target": 2.22,
"change": 1.04
},
"qed": {
"source": 0.31,
"target": 0.5,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.92,
"change": 0.61
},
"mutagenicity": {
... | 0 | train | seen | CN1C(=O)C(=Cc2ccc(-c3nc4ccccc4s3)o2)SC1=S | bbbp+plogp+qed |
mumoinstruct:train:141aa5d107d4904a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccco2)C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1", "properties": {"plogp": {"source": -0.4, "target": 1.29, "change": 1.69}, "qed": {"source": 0.82, "target": 0.92, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mutageni... | bbbp+plogp+qed | NS(=O)(=O)c1cccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)c1 | O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccco2)C1 | {
"plogp": {
"source": -0.4,
"target": 1.29,
"change": 1.69
},
"qed": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
"... | 2 | train | seen | O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(Cc2ccco2)C1 | bbbp+plogp+qed |
mumoinstruct:train:55f79449a520f240 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": 0.04, "change": 2.24}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.13, "target": 0.55, "change": 0.42}, "mutag... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)CC3)nc21 | {
"plogp": {
"source": -2.2,
"target": 0.04,
"change": 2.24
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.13,
"target": 0.55,
"change": 0.42
},
"mutagenicity":... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)CC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:c4442b2c5fe3187b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCOCC1)c1ccc(O)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCOCC1)c1ccc(O)nc1", "properties": {"plogp": {"source": -0.69, "target": 1.81, "change": 2.5}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.95, "change": 0.31}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(NCCN1CCOCC1)c1ccc(O)nc1 | O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -0.69,
"target": 1.81,
"change": 2.5
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.95,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:67f9b5eb170b3c26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCOC(C)C4)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCOC(C)C4)ncc3F)C2)cc1", "properties": {"plogp": {"source": -0.26, "target": 0.87, "change": 1.13}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCOC(C)C4)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.87,
"change": 1.13
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:82bfd11356fe92b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)cnn1C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1c(C(=O)NCc2ccc(F)cc2)cnn1C(C)C </SMILES> | {"source_smiles": "Cc1c(C(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)cnn1C(C)C", "properties": {"plogp": {"source": -0.2, "target": 1.67, "change": 1.87}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mut... | bbbp+plogp+qed | Cc1c(C(=O)NCc2ccc(C[NH+]3CCC(C)CC3)cc2)cnn1C(C)C | Cc1c(C(=O)NCc2ccc(F)cc2)cnn1C(C)C | {
"plogp": {
"source": -0.2,
"target": 1.67,
"change": 1.87
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity":... | 1 | train | seen | Cc1c(C(=O)NCc2ccc(F)cc2)cnn1C(C)C | bbbp+plogp+qed |
mumoinstruct:train:f38540e15d0f2a2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(=O)NC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": -0.76, "target": 0.38, "change": 1.14}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutagenicity": {"s... | bbbp+plogp+qed | CC(=O)NC1=C(NCCO)C(=O)c2ccccc2C1=O | CC(=O)NC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O | {
"plogp": {
"source": -0.76,
"target": 0.38,
"change": 1.14
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)NC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:4b765965900a09e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(=C1CC1)C=C2C(F)F </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1", "properties": {"plogp": {"source": -0.05, "target": 1.19, "change": 1.24}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.09, "change": 0.09}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)cc1 | O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(=C1CC1)C=C2C(F)F | {
"plogp": {
"source": -0.05,
"target": 1.19,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.09,
"change": 0.09
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | O=C(Nc1ccc2c(c1)CCC2)c1cnn2c1NC(=C1CC1)C=C2C(F)F | bbbp+plogp+qed |
mumoinstruct:train:23b49aade379afc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)C(O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(C(O)c1ccccc1)N1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)C(O)c2ccccc2)CC1", "properties": {"plogp": {"source": -3.13, "target": 0.94, "change": 4.07}, "qed": {"source": 0.7, "target": 0.94, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.97, "change": 0.8}, "mutagenicity": {"sourc... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)C(O)c2ccccc2)CC1 | O=C(C(O)c1ccccc1)N1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -3.13,
"target": 0.94,
"change": 4.07
},
"qed": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.97,
"change": 0.8
},
"mutagenicity": {
... | 2 | train | seen | O=C(C(O)c1ccccc1)N1CCN(c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8eac19b14d6b1a13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCN(C(=O)C1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1cccc(C)c1 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2", "properties": {"plogp": {"source": -5.91, "target": -2.37, "change": 3.54}, "qed": {"source": 0.59, "target": 0.86, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.88, "change": 0.43}, "mutagen... | bbbp+plogp+qed | Cc1ccc2c(c1)=C1SC(C(=O)[O-])C=C1C(=O)[NH+]=2 | CCN(C(=O)C1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1cccc(C)c1 | {
"plogp": {
"source": -5.91,
"target": -2.37,
"change": 3.54
},
"qed": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.88,
"change": 0.43
},
"mutagenicity": {
... | 4 | train | seen | CCN(C(=O)C1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1cccc(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:84e4a9b4fd247a78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCNOCC4)nc3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(=O)NCC1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCNOCC4)nc3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -4.23, "target": 0.56, "change": 4.79}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.56, "target": 0.8, "change": 0.24... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-c3ccc(N4CCNOCC4)nc3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -4.23,
"target": 0.56,
"change": 4.79
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:fa8422b7ee6fff47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNS(=O)(=O)Cc1ccc(C(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COCCNS(=O)(=O)Cc1ccc(F)cc1 </SMILES> | {"source_smiles": "COCCNS(=O)(=O)Cc1ccc(C(=O)[O-])cc1", "properties": {"plogp": {"source": -1.51, "target": 0.47, "change": 1.98}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0.43}, "mutagenicity": {"s... | bbbp+plogp+qed | COCCNS(=O)(=O)Cc1ccc(C(=O)[O-])cc1 | COCCNS(=O)(=O)Cc1ccc(F)cc1 | {
"plogp": {
"source": -1.51,
"target": 0.47,
"change": 1.98
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | COCCNS(=O)(=O)Cc1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:23193e05d7d85c64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(C(NC(=O)c2cc(C)no2)C2CCOCC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.8, "change": 1.72}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.86, "change": 0.29}, "mutagen... | bbbp+plogp+qed | COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1 | COc1ccc(C(NC(=O)c2cc(C)no2)C2CCOCC2)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.8,
"change": 1.72
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.86,
"change": 0.29
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(C(NC(=O)c2cc(C)no2)C2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b707237bab0a9f5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.64, "change": 9.2}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.73, ... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.64,
"change": 9.2
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenici... | 5 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:201c3a934cea2da1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES> | {"source_smiles": "CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1", "properties": {"plogp": {"source": 0.06, "target": 1.19, "change": 1.13}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.4, "target": 0.66, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mu... | bbbp+plogp+qed | CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.19,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity":... | 0 | train | seen | CCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7fccb20c9d8c98fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.74, "target": 2.2, "change": 2.94}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutagen... | bbbp+plogp+qed | C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 | Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C | {
"plogp": {
"source": -0.74,
"target": 2.2,
"change": 2.94
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1C | bbbp+plogp+qed |
mumoinstruct:train:a1658f04322faa4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCNC(=O)NC2COc3ccccc3C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCCN(CCNC(=O)NC2COc3ccccc3C2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCNC(=O)NC2COc3ccccc3C2)CC1", "properties": {"plogp": {"source": -2.82, "target": -0.03, "change": 2.79}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.12, "change": 0.08}, "bbbp": {"source": 0.66, "target": 0.99, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | CC[NH+]1CCN(CCNC(=O)NC2COc3ccccc3C2)CC1 | CC1CCCN(CCNC(=O)NC2COc3ccccc3C2)C1 | {
"plogp": {
"source": -2.82,
"target": -0.03,
"change": 2.79
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.12,
"change": 0.08
},
"bbbp": {
"source": 0.66,
"target": 0.99,
"change": 0.33
},
"mutagenic... | 1 | train | seen | CC1CCCN(CCNC(=O)NC2COc3ccccc3C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:c18eadcd57abb29e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 1.08, "target": 2.18, "change": 1.1}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.86, "change": 0.22}, "mutagenicity... | bbbp+plogp+qed | CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1 | CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 | {
"plogp": {
"source": 1.08,
"target": 2.18,
"change": 1.1
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5bca42b502975f58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(C)(CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C1CCCC1 </SMILES> | {"source_smiles": "CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1", "properties": {"plogp": {"source": -2.5, "target": 0.24, "change": 2.74}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.98, "change": 0.48}, "muta... | bbbp+plogp+qed | CC[NH+]1CCC(CCNC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 | CC(C)(CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C1CCCC1 | {
"plogp": {
"source": -2.5,
"target": 0.24,
"change": 2.74
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.98,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:19b2a6a9d6e71087 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": -0.19, "change": 1.3}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.49,
"target": -0.19,
"change": 1.3
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+plogp+qed |
mumoinstruct:train:b533193087020bb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cn1cc(CCC(=O)NC2CCCCC2)c(-c2ccccc2)n1 </SMILES> | {"source_smiles": "CC1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1", "properties": {"plogp": {"source": -1.56, "target": 2.05, "change": 3.61}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagen... | bbbp+plogp+qed | CC1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1 | Cn1cc(CCC(=O)NC2CCCCC2)c(-c2ccccc2)n1 | {
"plogp": {
"source": -1.56,
"target": 2.05,
"change": 3.61
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | Cn1cc(CCC(=O)NC2CCCCC2)c(-c2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:7454a22095b8406d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1", "properties": {"plogp": {"source": -0.53, "target": 1.01, "change": 1.54}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.9, "change": 0.52}, "mutagenicity": {"... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 | {
"plogp": {
"source": -0.53,
"target": 1.01,
"change": 1.54
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"mutagenicity": {
... | 2 | train | seen | CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9ade882c207fa2b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccn2cc(CCNC(=O)c3cnn(-c4ccncc4)c3C)[nH+]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 </SMILES> | {"source_smiles": "Cc1cccn2cc(CCNC(=O)c3cnn(-c4ccncc4)c3C)[nH+]c12", "properties": {"plogp": {"source": -0.53, "target": 1.56, "change": 2.09}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.87, "change": 0.57}, "muta... | bbbp+plogp+qed | Cc1cccn2cc(CCNC(=O)c3cnn(-c4ccncc4)c3C)[nH+]c12 | Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 | {
"plogp": {
"source": -0.53,
"target": 1.56,
"change": 2.09
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.87,
"change": 0.57
},
"mutagenicity":... | 4 | train | seen | Cc1c(C(=O)NCCc2ccccc2)cnn1-c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:afd86d7fb59b6c32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1", "properties": {"plogp": {"source": -0.82, "target": 0.36, "change": 1.18}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | CC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1 | {
"plogp": {
"source": -0.82,
"target": 0.36,
"change": 1.18
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | CC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:6faf93695c619f13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(C1CC[NH+](Cc2ccco2)CC1)N1Cc2ccccc2C1 </SMILES> | {"source_smiles": "O=C([O-])C1CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1", "properties": {"plogp": {"source": -3.7, "target": -0.83, "change": 2.87}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.13, "change": 0.12}, "bbbp": {"source": 0.2, "target": 0.8, "change": 0.6}, "mutage... | bbbp+plogp+qed | O=C([O-])C1CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1 | O=C(C1CC[NH+](Cc2ccco2)CC1)N1Cc2ccccc2C1 | {
"plogp": {
"source": -3.7,
"target": -0.83,
"change": 2.87
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.13,
"change": 0.12
},
"bbbp": {
"source": 0.2,
"target": 0.8,
"change": 0.6
},
"mutagenicity"... | 0 | train | seen | O=C(C1CC[NH+](Cc2ccco2)CC1)N1Cc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:35d38553ce0449db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)Oc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CCC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 </SMILES> | {"source_smiles": "CCC(C)Oc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1", "properties": {"plogp": {"source": 1.81, "target": 3.01, "change": 1.2}, "qed": {"source": 0.59, "target": 0.86, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.73, "change": 0.3... | bbbp+plogp+qed | CCC(C)Oc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 | CCC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | {
"plogp": {
"source": 1.81,
"target": 3.01,
"change": 1.2
},
"qed": {
"source": 0.59,
"target": 0.86,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.73,
"change": 0.3
},
"mutagenicity": {
"... | 2 | train | seen | CCC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f0656f6043636b95 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(N2CC2)=CC(=O)c2c(O)cccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c(O)cccc21 </SMILES> | {"source_smiles": "O=C1C(N2CC2)=CC(=O)c2c(O)cccc21", "properties": {"plogp": {"source": -0.12, "target": 1.12, "change": 1.24}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.59, "target": 0.79, "change": 0.2}, "mutagenicity": {"sou... | bbbp+plogp+qed | O=C1C(N2CC2)=CC(=O)c2c(O)cccc21 | O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c(O)cccc21 | {
"plogp": {
"source": -0.12,
"target": 1.12,
"change": 1.24
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c(O)cccc21 | bbbp+plogp+qed |
mumoinstruct:train:d764aab5b6807b34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.81, "change": 1.65}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.66, "change": 0.48}, "bbbp": {"source": 0.67, "target": 0.94, "change... | bbbp+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.81,
"change": 1.65
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:2170db90c358a011 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(CF)C3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -0.45, "change": 4.06}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.03, "change": -0.01}, "bbbp": {"source": 0.15, "target": 0.42, "change": 0.27}, "m... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(CF)C3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -0.45,
"change": 4.06
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.03,
"change": -0.01
},
"bbbp": {
"source": 0.15,
"target": 0.42,
"change": 0.27
},
"mutageni... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(CF)C3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:35476fadbdc03043 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 </SMILES> | {"source_smiles": "CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)c(F)c21", "properties": {"plogp": {"source": -1.22, "target": -0.12, "change": 1.1}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.02, "change": 0.01}, "bbbp": {"source": 0.28, "target": 0.49, "change": 0.21}, "mu... | bbbp+plogp+qed | CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CN)C3)c(F)c21 | NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | {
"plogp": {
"source": -1.22,
"target": -0.12,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.02,
"change": 0.01
},
"bbbp": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"mutagenici... | 2 | train | seen | NCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 | bbbp+plogp+qed |
mumoinstruct:train:8d2d8c1e970db3f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(O)nc(Nc2ccc(O)cc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CCCc1cc(O)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 </SMILES> | {"source_smiles": "CCCc1cc(O)nc(Nc2ccc(O)cc2)n1", "properties": {"plogp": {"source": 1.2, "target": 2.35, "change": 1.15}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "mutagenicity": {"source"... | bbbp+plogp+qed | CCCc1cc(O)nc(Nc2ccc(O)cc2)n1 | CCCc1cc(O)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | {
"plogp": {
"source": 1.2,
"target": 2.35,
"change": 1.15
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity": ... | 5 | train | seen | CCCc1cc(O)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | bbbp+plogp+qed |
mumoinstruct:train:aef4abd4ffd578e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCCNC(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(NCC1CCCCC1)c1ccc(N2CCCC2=O)cc1 </SMILES> | {"source_smiles": "C[NH+](CCCNC(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1", "properties": {"plogp": {"source": -0.81, "target": 2.01, "change": 2.82}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.98, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | C[NH+](CCCNC(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1 | O=C(NCC1CCCCC1)c1ccc(N2CCCC2=O)cc1 | {
"plogp": {
"source": -0.81,
"target": 2.01,
"change": 2.82
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.98,
"change": 0.28
},
"mutagenicity": {
... | 1 | train | seen | O=C(NCC1CCCCC1)c1ccc(N2CCCC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b7ee0b5f4a166246 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": -1.32, "target": 1.06, "change": 2.38}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.89, "change": 0.2}, "mutag... | bbbp+plogp+qed | O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 | {
"plogp": {
"source": -1.32,
"target": 1.06,
"change": 2.38
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"mutagenicity": {
... | 4 | train | seen | CC1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:dcf65b17746c871b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 </SMILES> | {"source_smiles": "O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1", "properties": {"plogp": {"source": -5.91, "target": -2.06, "change": 3.85}, "qed": {"source": 0.56, "target": 0.79, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.94, "change": 0.56}, "mutagenicity"... | bbbp+plogp+qed | O=C([O-])C1CCC(CNC(=O)N2CC[NH2+]CC2)O1 | CCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 | {
"plogp": {
"source": -5.91,
"target": -2.06,
"change": 3.85
},
"qed": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.94,
"change": 0.56
},
"mutagenicity": {
... | 4 | train | seen | CCC1CCN(C(=O)NCC2CCC(C(=O)[O-])O2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7cc06b19c06d90fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.39, "target": -0.15, "change": 1.24}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.81, "change": 0.52}, "... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.39,
"target": -0.15,
"change": 1.24
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:882b97a979cd997d | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.1, "change": 1.85}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.56, "target": 0.79, "c... | bbbp+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.95,
"target": -20.1,
"change": 1.85
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | bbbp+plogp+qed |
mumoinstruct:train:d89652c2e9adcd6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)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(c3nc(C)ccc3F)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)C2)cc1", "properties": {"plogp": {"source": -0.86, "target": 0.87, "change": 1.73}, "qed": {"source": 0.72, "target": 0.89, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.2... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ncnc(N4CC5COCC5C4)c3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | {
"plogp": {
"source": -0.86,
"target": 0.87,
"change": 1.73
},
"qed": {
"source": 0.72,
"target": 0.89,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenicity... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(C)ccc3F)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fdd064ce9b7292d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH+](C)CCC(=O)[O-])C1(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC([NH+](CCC(=O)[O-])C(C)(C)C)C1(C)CC1 </SMILES> | {"source_smiles": "CC([NH+](C)CCC(=O)[O-])C1(C)CC1", "properties": {"plogp": {"source": -5.32, "target": -4.12, "change": 1.2}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.65, "change": 0.27}, "mutagenicity": {"sour... | bbbp+plogp+qed | CC([NH+](C)CCC(=O)[O-])C1(C)CC1 | CC([NH+](CCC(=O)[O-])C(C)(C)C)C1(C)CC1 | {
"plogp": {
"source": -5.32,
"target": -4.12,
"change": 1.2
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.65,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | CC([NH+](CCC(=O)[O-])C(C)(C)C)C1(C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:69d36db07c121035 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COc1nn(C)cc1C(=O)NCc1ccccc1 </SMILES> | {"source_smiles": "COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1", "properties": {"plogp": {"source": -0.63, "target": 0.8, "change": 1.43}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1 | COc1nn(C)cc1C(=O)NCc1ccccc1 | {
"plogp": {
"source": -0.63,
"target": 0.8,
"change": 1.43
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | COc1nn(C)cc1C(=O)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:67a9c44dd71182e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)CC(C)CNC(=O)N1CCC([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCOC(=O)CC(C)CNC(=O)N1CCC(c2ccc(C)cc2)C1 </SMILES> | {"source_smiles": "CCOC(=O)CC(C)CNC(=O)N1CCC([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -3.23, "target": 0.79, "change": 4.02}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.43, "target": 0.99, "change": 0.56}, "mutagenicity... | bbbp+plogp+qed | CCOC(=O)CC(C)CNC(=O)N1CCC([NH+]2CCCC2)C1 | CCOC(=O)CC(C)CNC(=O)N1CCC(c2ccc(C)cc2)C1 | {
"plogp": {
"source": -3.23,
"target": 0.79,
"change": 4.02
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.43,
"target": 0.99,
"change": 0.56
},
"mutagenicity": {
... | 5 | train | seen | CCOC(=O)CC(C)CNC(=O)N1CCC(c2ccc(C)cc2)C1 | 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> Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc21", "properties": {"plogp": {"source": 0.25, "target": 1.67, "change": 1.42}, "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 | Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | {
"plogp": {
"source": 0.25,
"target": 1.67,
"change": 1.42
},
"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 | train | seen | Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | bbbp+plogp+qed |
mumoinstruct:train:1b2b0f88d67fdd3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2 </SMILES> | {"source_smiles": "CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2", "properties": {"plogp": {"source": -1.38, "target": -0.21, "change": 1.17}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.96, "change": 0.47}, "muta... | bbbp+plogp+qed | CC12CCC(=O)N1C(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CS2 | CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2 | {
"plogp": {
"source": -1.38,
"target": -0.21,
"change": 1.17
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | CC12CCC(=O)N1C(C(=O)NCCc1ccccc1)CS2 | bbbp+plogp+qed |
mumoinstruct:train:41ba16834a36cc62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1", "properties": {"plogp": {"source": 1.43, "target": 2.59, "change": 1.16}, "qed": {"source": 0.13, "target": 0.34, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.3... | bbbp+plogp+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.43,
"target": 2.59,
"change": 1.16
},
"qed": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:12f5402020c36843 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.76, "change": 1.29}, "qed": {"source": 0.31, "target": 0.49, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.5, "change": 0.47}, "bbbp": {"source": 0.74, "target": 0.96, "change... | bbbp+plogp+qed | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.76,
"change": 1.29
},
"qed": {
"source": 0.31,
"target": 0.49,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.5,
"change": 0.47
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CCOc1cc(CN2CCC(Nc3nc4cc(OC(F)(F)F)ccc4o3)CC2)ccc1OC | bbbp+plogp+qed |
mumoinstruct:train:9d2701d7578ffc81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1", "properties": {"plogp": {"source": 0.98, "target": 2.32, "change": 1.34}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutagen... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1 | O=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1 | {
"plogp": {
"source": 0.98,
"target": 2.32,
"change": 1.34
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | O=C(COC(=O)c1ccc(Br)cc1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:4690f9cd606c6db3 | 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)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(NC(=O)c2ccccc2)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl", "properties": {"plogp": {"source": 2.01, "target": 3.01, "change": 1.0}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.91, "change": 0.69}, "mutagenici... | bbbp+plogp+qed | COc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1Cl | COc1ccc(NC(=O)c2ccccc2)cc1Cl | {
"plogp": {
"source": 2.01,
"target": 3.01,
"change": 1
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.91,
"change": 0.69
},
"mutagenicity": {
"s... | 1 | train | seen | COc1ccc(NC(=O)c2ccccc2)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:e651a929c629004d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.17, "change": 1.11}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.79, "change": 0.32}, "mutagen... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 | {
"plogp": {
"source": 0.06,
"target": 1.17,
"change": 1.11
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.79,
"change": 0.32
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 | bbbp+plogp+qed |
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