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:fe52d1879c867a7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCNC(=O)NC1(CC(=O)[O-])CCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCNC(=O)NC1(CC(=O)[O-])CCC1 </SMILES> | {"source_smiles": "C[NH+](C)CCNC(=O)NC1(CC(=O)[O-])CCC1", "properties": {"plogp": {"source": -4.72, "target": -1.62, "change": 3.1}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.95, "change": 0.7}, "mutagenicity": {"... | bbbp+plogp+qed | C[NH+](C)CCNC(=O)NC1(CC(=O)[O-])CCC1 | CCCNC(=O)NC1(CC(=O)[O-])CCC1 | {
"plogp": {
"source": -4.72,
"target": -1.62,
"change": 3.1
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.95,
"change": 0.7
},
"mutagenicity": {
... | 4 | train | seen | CCCNC(=O)NC1(CC(=O)[O-])CCC1 | bbbp+plogp+qed |
mumoinstruct:train:9f5fe5aba0218a17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> C[NH+](C)C1CCC(NC(=O)c2cc(F)ccc2Br)C1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1", "properties": {"plogp": {"source": -2.67, "target": -1.63, "change": 1.04}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.24, "target": 0.89, "change": 0.65}, "mut... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)C1 | C[NH+](C)C1CCC(NC(=O)c2cc(F)ccc2Br)C1 | {
"plogp": {
"source": -2.67,
"target": -1.63,
"change": 1.04
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.24,
"target": 0.89,
"change": 0.65
},
"mutagenicity... | 1 | train | seen | C[NH+](C)C1CCC(NC(=O)c2cc(F)ccc2Br)C1 | bbbp+plogp+qed |
mumoinstruct:train:97e3a78cfb797627 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1)C[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1 </SMILES> | {"source_smiles": "CC(C[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1)C[NH+]1CCCC1", "properties": {"plogp": {"source": -5.29, "target": -3.18, "change": 2.11}, "qed": {"source": 0.57, "target": 0.74, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.36, "target": 0.74, "change": 0.38... | bbbp+plogp+qed | CC(C[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1)C[NH+]1CCCC1 | CCC[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1 | {
"plogp": {
"source": -5.29,
"target": -3.18,
"change": 2.11
},
"qed": {
"source": 0.57,
"target": 0.74,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutageni... | 1 | train | seen | CCC[NH2+]Cc1c(Cl)cccc1N1CC[NH+](C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:58b985dcb3599de3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccncc1)c1cc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[nH]n1 </SMILES> | {"source_smiles": "O=C(Nc1ccncc1)c1cc[nH]n1", "properties": {"plogp": {"source": -0.2, "target": 1.15, "change": 1.35}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicity": {"source": ... | bbbp+plogp+qed | O=C(Nc1ccncc1)c1cc[nH]n1 | O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[nH]n1 | {
"plogp": {
"source": -0.2,
"target": 1.15,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicity"... | 4 | train | seen | O=C(Nc1ccc(C(F)(F)F)cc1)c1cc[nH]n1 | bbbp+plogp+qed |
mumoinstruct:train:7145219cfe4d204f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.9, "change": 2.46}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "mutage... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.9,
"change": 2.46
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7385ec119f9c7e3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CC(C)NC(=O)NC2CCC([NH+](C)C)C2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccccc1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 </SMILES> | {"source_smiles": "Cc1cc(CC(C)NC(=O)NC2CCC([NH+](C)C)C2)n[nH]1", "properties": {"plogp": {"source": -3.31, "target": -1.79, "change": 1.52}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.03, "change": 0.01}, "bbbp": {"source": 0.37, "target": 0.74, "change": 0.37}, "mutag... | bbbp+plogp+qed | Cc1cc(CC(C)NC(=O)NC2CCC([NH+](C)C)C2)n[nH]1 | Cc1ccccc1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 | {
"plogp": {
"source": -3.31,
"target": -1.79,
"change": 1.52
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.03,
"change": 0.01
},
"bbbp": {
"source": 0.37,
"target": 0.74,
"change": 0.37
},
"mutagenic... | 2 | train | seen | Cc1ccccc1CC(C)NC(=O)NC1CCC([NH+](C)C)C1 | bbbp+plogp+qed |
mumoinstruct:train:d7e00a50bac61b0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN(C)c1cccc(NC(=O)CCc2ccccc2)c1 </SMILES> | {"source_smiles": "C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1", "properties": {"plogp": {"source": 0.07, "target": 2.52, "change": 2.45}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)CC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1 | CN(C)c1cccc(NC(=O)CCc2ccccc2)c1 | {
"plogp": {
"source": 0.07,
"target": 2.52,
"change": 2.45
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | CN(C)c1cccc(NC(=O)CCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:74ec09af10d613fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC1CCC[NH+](C)C1)C(=O)NCC1CN2CCCCC2CO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN(CC1CCC1)C(=O)NCC1CN2CCCCC2CO1 </SMILES> | {"source_smiles": "CN(CC1CCC[NH+](C)C1)C(=O)NCC1CN2CCCCC2CO1", "properties": {"plogp": {"source": -3.63, "target": -0.64, "change": 2.99}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagen... | bbbp+plogp+qed | CN(CC1CCC[NH+](C)C1)C(=O)NCC1CN2CCCCC2CO1 | CN(CC1CCC1)C(=O)NCC1CN2CCCCC2CO1 | {
"plogp": {
"source": -3.63,
"target": -0.64,
"change": 2.99
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CN(CC1CCC1)C(=O)NCC1CN2CCCCC2CO1 | bbbp+plogp+qed |
mumoinstruct:train:0bffd0fba5c04f9c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C1CC([NH2+]C2CCCC2C2CCC[NH2+]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCC1CCC([NH2+]C2CCCC2C2CCC[NH2+]2)CC1 </SMILES> | {"source_smiles": "C1CC([NH2+]C2CCCC2C2CCC[NH2+]2)C1", "properties": {"plogp": {"source": -5.0, "target": -3.12, "change": 1.88}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.72, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | C1CC([NH2+]C2CCCC2C2CCC[NH2+]2)C1 | CCCC1CCC([NH2+]C2CCCC2C2CCC[NH2+]2)CC1 | {
"plogp": {
"source": -5,
"target": -3.12,
"change": 1.88
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenicity": ... | 5 | train | seen | CCCC1CCC([NH2+]C2CCCC2C2CCC[NH2+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:044d01cf88769615 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc(C)c(Cl)c2)c1 </SMILES> | {"source_smiles": "Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1", "properties": {"plogp": {"source": -0.15, "target": 1.64, "change": 1.79}, "qed": {"source": 0.34, "target": 0.45, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.74, "change": 0.24}, "... | bbbp+plogp+qed | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NCCCn2ccnc2)c1 | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc(C)c(Cl)c2)c1 | {
"plogp": {
"source": -0.15,
"target": 1.64,
"change": 1.79
},
"qed": {
"source": 0.34,
"target": 0.45,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2ccc(C)c(Cl)c2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a082ebe5e85b2e88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1C[NH2+]CCO1)N(CCO)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1cc(CN(C(=O)CC2C[NH2+]CCO2)C2CCS(=O)(=O)C2)ccc1F </SMILES> | {"source_smiles": "O=C(CC1C[NH2+]CCO1)N(CCO)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -5.08, "target": -2.8, "change": 2.28}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.76, "change": 0.53}, "mutagenicity... | bbbp+plogp+qed | O=C(CC1C[NH2+]CCO1)N(CCO)C1CCS(=O)(=O)C1 | Cc1cc(CN(C(=O)CC2C[NH2+]CCO2)C2CCS(=O)(=O)C2)ccc1F | {
"plogp": {
"source": -5.08,
"target": -2.8,
"change": 2.28
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.76,
"change": 0.53
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(CN(C(=O)CC2C[NH2+]CCO2)C2CCS(=O)(=O)C2)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:2fe4789ccc5a541d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)[O-]", "properties": {"plogp": {"source": -4.97, "target": -1.67, "change": 3.3}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.94, "change": 0.43}, "mutagenicity":... | bbbp+plogp+qed | CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)[O-] | CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -4.97,
"target": -1.67,
"change": 3.3
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | CC(NC(=O)C1CCC2CCCCC2[NH2+]1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:eecb6c8a71a822c9 | 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> COc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1", "properties": {"plogp": {"source": -0.74, "target": 1.88, "change": 2.62}, "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}, "mutage... | bbbp+plogp+qed | C[NH+]1CCN(c2ccccc2NC(=O)NCc2ccc3c(c2)OCO3)CC1 | COc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | {
"plogp": {
"source": -0.74,
"target": 1.88,
"change": 2.62
},
"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": {
... | 5 | train | seen | COc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | bbbp+plogp+qed |
mumoinstruct:train:905bbdb695c476a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(CNC(=O)c1ccc[nH]c1=O)c1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Cc1ccc(C)c(C(=O)NCC(c2ccsc2)[NH+](C)C)c1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)c1ccc[nH]c1=O)c1ccsc1", "properties": {"plogp": {"source": -2.47, "target": -0.76, "change": 1.71}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.68, "change": 0.47}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)c1ccc[nH]c1=O)c1ccsc1 | Cc1ccc(C)c(C(=O)NCC(c2ccsc2)[NH+](C)C)c1 | {
"plogp": {
"source": -2.47,
"target": -0.76,
"change": 1.71
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.68,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C)c(C(=O)NCC(c2ccsc2)[NH+](C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:7c60929f498f397e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 </SMILES> | {"source_smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.65, "change": 1.22}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.32, "target": 0.68, "change": 0.36}, "mutagenicity... | bbbp+plogp+qed | Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.65,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.32,
"target": 0.68,
"change": 0.36
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:49ef2169f1675f6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]=C(NCc1nnc2ccccn12)NC1CC[NH+](C2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(CC)(NC(NCc1nnc2ccccn12)=[NH+]C)C1CCCC1 </SMILES> | {"source_smiles": "C[NH+]=C(NCc1nnc2ccccn12)NC1CC[NH+](C2CCCC2)C1", "properties": {"plogp": {"source": -5.26, "target": -1.23, "change": 4.03}, "qed": {"source": 0.39, "target": 0.54, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.79, "change": 0.65}, "mut... | bbbp+plogp+qed | C[NH+]=C(NCc1nnc2ccccn12)NC1CC[NH+](C2CCCC2)C1 | CCC(CC)(NC(NCc1nnc2ccccn12)=[NH+]C)C1CCCC1 | {
"plogp": {
"source": -5.26,
"target": -1.23,
"change": 4.03
},
"qed": {
"source": 0.39,
"target": 0.54,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.79,
"change": 0.65
},
"mutagenicity... | 1 | train | seen | CCC(CC)(NC(NCc1nnc2ccccn12)=[NH+]C)C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:b1e94ef7693fae52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.94, "change": 1.28}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1 | O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.94,
"change": 1.28
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:589cf515326f4fac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)N1CCc2[nH]cnc2C12CCN(CC1CCOC1)CC2 </SMILES> | {"source_smiles": "CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2", "properties": {"plogp": {"source": -4.07, "target": -1.59, "change": 2.48}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.34, "target": 0.93, "change": 0.59}... | bbbp+plogp+qed | CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CC1COCC[NH2+]1)CC2 | CCC(=O)N1CCc2[nH]cnc2C12CCN(CC1CCOC1)CC2 | {
"plogp": {
"source": -4.07,
"target": -1.59,
"change": 2.48
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenic... | 0 | train | seen | CCC(=O)N1CCc2[nH]cnc2C12CCN(CC1CCOC1)CC2 | bbbp+plogp+qed |
mumoinstruct:train:1270c992043d8c52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(CC(=O)Nc2nccs2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.38, "target": 1.53, "change": 1.15}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenici... | bbbp+plogp+qed | COc1ccc(CC(=O)Nc2nccs2)cc1S(=O)(=O)N1CCOCC1 | COc1ccc(CC(=O)Nc2nccs2)cc1OC | {
"plogp": {
"source": 0.38,
"target": 1.53,
"change": 1.15
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc(CC(=O)Nc2nccs2)cc1OC | bbbp+plogp+qed |
mumoinstruct:train:c2034e5f7327b03a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.51, "change": 2.32}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.51,
"change": 2.32
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:184a64a22c1bd62a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(OC2CC[NH+](C3CCCCC3O)CC2)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> NC(=O)c1cc(OC2CC[NH+](CCC3CCCC3)CC2)ccn1 </SMILES> | {"source_smiles": "NC(=O)c1cc(OC2CC[NH+](C3CCCCC3O)CC2)ccn1", "properties": {"plogp": {"source": -3.23, "target": -1.37, "change": 1.86}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.69, "change": 0.43}, "mutagenic... | bbbp+plogp+qed | NC(=O)c1cc(OC2CC[NH+](C3CCCCC3O)CC2)ccn1 | NC(=O)c1cc(OC2CC[NH+](CCC3CCCC3)CC2)ccn1 | {
"plogp": {
"source": -3.23,
"target": -1.37,
"change": 1.86
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenicity... | 1 | train | seen | NC(=O)c1cc(OC2CC[NH+](CCC3CCCC3)CC2)ccn1 | bbbp+plogp+qed |
mumoinstruct:train:1b407191a488975f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC1CN(C(=O)NCCC[NH+]2CCC(C)CC2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COCC1CN(C(=O)NCCC(C)C)CCO1 </SMILES> | {"source_smiles": "COCC1CN(C(=O)NCCC[NH+]2CCC(C)CC2)CCO1", "properties": {"plogp": {"source": -3.07, "target": -0.44, "change": 2.63}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicity":... | bbbp+plogp+qed | COCC1CN(C(=O)NCCC[NH+]2CCC(C)CC2)CCO1 | COCC1CN(C(=O)NCCC(C)C)CCO1 | {
"plogp": {
"source": -3.07,
"target": -0.44,
"change": 2.63
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | COCC1CN(C(=O)NCCC(C)C)CCO1 | bbbp+plogp+qed |
mumoinstruct:train:9c9334bcf96837ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccccc1N1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CNC(=O)C(=O)Nc1ccccc1N1CCCCC1 </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccccc1N1CCCCC1", "properties": {"plogp": {"source": -1.44, "target": 0.8, "change": 2.24}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccccc1N1CCCCC1 | CNC(=O)C(=O)Nc1ccccc1N1CCCCC1 | {
"plogp": {
"source": -1.44,
"target": 0.8,
"change": 2.24
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity": {
... | 1 | train | seen | CNC(=O)C(=O)Nc1ccccc1N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:c3c4d841ebb6f511 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1", "properties": {"plogp": {"source": -0.44, "target": 0.78, "change": 1.22}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "mu... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1 | O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1 | {
"plogp": {
"source": -0.44,
"target": 0.78,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)o1 | bbbp+plogp+qed |
mumoinstruct:train:6db4e18a2952651a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(=O)NCCc2ccccc2)C3)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(=O)NCCc2ccccc2)C3)C(=O)O1", "properties": {"plogp": {"source": -2.83, "target": 0.02, "change": 2.85}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.2... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc3c(c2)CCCN(C(=O)NCCc2ccccc2)C3)C(=O)O1 | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | {
"plogp": {
"source": -2.83,
"target": 0.02,
"change": 2.85
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity":... | 2 | train | seen | CC(=O)NCC1CN(c2ccc3c(c2)CCC3)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:bfa1293a075f8f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(CC(=O)NCc1cccnc1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.51, "change": 1.21}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.95, "change": 0.36}, "mutagenicity": {"source... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | CC(CC(=O)NCc1cccnc1)c1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.51,
"change": 1.21
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.95,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CC(CC(=O)NCc1cccnc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:20fe10f130929b05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(F)cc(CNC(=O)NC2CCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1cc(F)cc(CNC(=O)NC2CC(C)C2)c1 </SMILES> | {"source_smiles": "COc1cc(F)cc(CNC(=O)NC2CCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -1.99, "target": 1.3, "change": 3.29}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | COc1cc(F)cc(CNC(=O)NC2CCC([NH+](C)C)C2)c1 | COc1cc(F)cc(CNC(=O)NC2CC(C)C2)c1 | {
"plogp": {
"source": -1.99,
"target": 1.3,
"change": 3.29
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | COc1cc(F)cc(CNC(=O)NC2CC(C)C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b3682abea349146c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O </SMILES> | {"source_smiles": "CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O", "properties": {"plogp": {"source": -1.88, "target": -0.72, "change": 1.16}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.93, "change": 0.29}, "mutagenici... | bbbp+plogp+qed | CC(O)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | CCC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | {
"plogp": {
"source": -1.88,
"target": -0.72,
"change": 1.16
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | CCC(C)C1NC(=O)C2Cc3c([nH]c4ccccc34)CN2C1=O | bbbp+plogp+qed |
mumoinstruct:train:b078b5edb039428e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(c1[nH+]ccn1C)C(C)OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> COC(C)C(Nc1cc(F)cc(F)c1)c1[nH+]ccn1C </SMILES> | {"source_smiles": "CNC(c1[nH+]ccn1C)C(C)OC", "properties": {"plogp": {"source": -3.95, "target": -1.53, "change": 2.42}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.84, "change": 0.42}, "mutagenicity": {"source"... | bbbp+plogp+qed | CNC(c1[nH+]ccn1C)C(C)OC | COC(C)C(Nc1cc(F)cc(F)c1)c1[nH+]ccn1C | {
"plogp": {
"source": -3.95,
"target": -1.53,
"change": 2.42
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"mutageni... | 2 | train | seen | COC(C)C(Nc1cc(F)cc(F)c1)c1[nH+]ccn1C | bbbp+plogp+qed |
mumoinstruct:train:b7a6a9fdff40afcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(C)[NH2+]CC(C)(O)C[NH+](C)C)cc(C)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1cc(C(C)[NH2+]CC(C)(C)O)cc(C)c1F </SMILES> | {"source_smiles": "Cc1cc(C(C)[NH2+]CC(C)(O)C[NH+](C)C)cc(C)c1F", "properties": {"plogp": {"source": -4.06, "target": -1.44, "change": 2.62}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.9, "change": 0.45}, "mutage... | bbbp+plogp+qed | Cc1cc(C(C)[NH2+]CC(C)(O)C[NH+](C)C)cc(C)c1F | Cc1cc(C(C)[NH2+]CC(C)(C)O)cc(C)c1F | {
"plogp": {
"source": -4.06,
"target": -1.44,
"change": 2.62
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity... | 4 | train | seen | Cc1cc(C(C)[NH2+]CC(C)(C)O)cc(C)c1F | bbbp+plogp+qed |
mumoinstruct:train:617d22d43a9a0cbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O </SMILES> | {"source_smiles": "CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O", "properties": {"plogp": {"source": 0.14, "target": 1.37, "change": 1.23}, "qed": {"source": 0.74, "target": 0.88, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "... | bbbp+plogp+qed | CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)c2ccccc2C1=O | CC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O | {
"plogp": {
"source": 0.14,
"target": 1.37,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O | bbbp+plogp+qed |
mumoinstruct:train:8c67798ec4d0cbea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC", "properties": {"plogp": {"source": -1.94, "target": 1.93, "change": 3.87}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.95, "change": 0.33}, "mutagen... | bbbp+plogp+qed | COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC | COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC | {
"plogp": {
"source": -1.94,
"target": 1.93,
"change": 3.87
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenici... | 1 | train | seen | COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC | bbbp+plogp+qed |
mumoinstruct:train:63777cbc19d92f2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(OC)c(NC(=O)CCN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "COc1ccc(OC)c(NC(=O)CCN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": 0.28, "target": 1.87, "change": 1.59}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24}, "mutagenicity... | bbbp+plogp+qed | COc1ccc(OC)c(NC(=O)CCN2CCN(CCO)CC2)c1 | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | {
"plogp": {
"source": 0.28,
"target": 1.87,
"change": 1.59
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenici... | 5 | train | seen | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | 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> CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": -0.16, "change": 1.18}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.04, "change": -0.06}, "bbbp": {"source": 0.22, "target": 0.54, "change": 0.32}, "m... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": -0.16,
"change": 1.18
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.04,
"change": -0.06
},
"bbbp": {
"source": 0.22,
"target": 0.54,
"change": 0.32
},
"mutagenic... | 0 | train | seen | CC1(CN)CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5e30de0674fdf554 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 2.1, "change": 2.26}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.66, "change": 0.25}, "mutagen... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1 | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | {
"plogp": {
"source": -0.16,
"target": 2.1,
"change": 2.26
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.66,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:46a5333c74798153 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1N1CCCCC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(NC(=O)NCc2cccc(C)c2)cc1N1CCCCC1=O </SMILES> | {"source_smiles": "COc1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1N1CCCCC1=O", "properties": {"plogp": {"source": -0.84, "target": 2.39, "change": 3.23}, "qed": {"source": 0.7, "target": 0.84, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.52, "target": 0.95, "change": 0.43}, "mutagen... | bbbp+plogp+qed | COc1ccc(NC(=O)NCC[NH+]2CCCCC2)cc1N1CCCCC1=O | COc1ccc(NC(=O)NCc2cccc(C)c2)cc1N1CCCCC1=O | {
"plogp": {
"source": -0.84,
"target": 2.39,
"change": 3.23
},
"qed": {
"source": 0.7,
"target": 0.84,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.52,
"target": 0.95,
"change": 0.43
},
"mutagenicity"... | 5 | train | seen | COc1ccc(NC(=O)NCc2cccc(C)c2)cc1N1CCCCC1=O | bbbp+plogp+qed |
mumoinstruct:train:06bb778fc39e75cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1", "properties": {"plogp": {"source": -0.19, "target": 0.88, "change": 1.07}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.89, "change": 0.2... | bbbp+plogp+qed | Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 | COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1 | {
"plogp": {
"source": -0.19,
"target": 0.88,
"change": 1.07
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | COc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4860837c9c87a222 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(c3ccncc3)CC1)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(c3ccncc3)CC1)N2", "properties": {"plogp": {"source": -21.27, "target": -4.27, "change": 17.0}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.37, "target": 0.06, "change": -0.31}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22},... | bbbp+plogp+qed | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(c3ccncc3)CC1)N2 | CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 | {
"plogp": {
"source": -21.27,
"target": -4.27,
"change": 17
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.37,
"target": 0.06,
"change": -0.31
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenic... | 4 | train | seen | CN1CCCN(CC2=Nc3cccc4c(=O)[nH]nc(c34)N2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:915064a30a0b985d | 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> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2[nH]1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.42, "change": 2.18}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2[nH]1 | {
"plogp": {
"source": -21.6,
"target": -19.42,
"change": 2.18
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:9b723b561f86fa07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1 </SMILES> | {"source_smiles": "CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1", "properties": {"plogp": {"source": -0.07, "target": 0.98, "change": 1.05}, "qed": {"source": 0.72, "target": 0.91, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}... | bbbp+plogp+qed | CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 | CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1 | {
"plogp": {
"source": -0.07,
"target": 0.98,
"change": 1.05
},
"qed": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:5296313f2b6cbe13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CC(=O)N2CCN(C(=O)NC3CCC([NH+](C)C)C3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(CC(=O)N2CCN(C(=O)NC3CC(C)C3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CC(=O)N2CCN(C(=O)NC3CCC([NH+](C)C)C3)CC2)cc1", "properties": {"plogp": {"source": -1.9, "target": 1.19, "change": 3.09}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.98, "change": 0.63}, "mu... | bbbp+plogp+qed | Cc1ccc(CC(=O)N2CCN(C(=O)NC3CCC([NH+](C)C)C3)CC2)cc1 | Cc1ccc(CC(=O)N2CCN(C(=O)NC3CC(C)C3)CC2)cc1 | {
"plogp": {
"source": -1.9,
"target": 1.19,
"change": 3.09
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.98,
"change": 0.63
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(CC(=O)N2CCN(C(=O)NC3CC(C)C3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f8bcc96e69fb2a90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CC1CSCC[NH2+]1)N1CCC(C(F)(F)F)CC1 </SMILES> | {"source_smiles": "O=C(CC1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1", "properties": {"plogp": {"source": -5.26, "target": -2.33, "change": 2.93}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.22, "target": 0.94, "change": 0.72}, "mutagenic... | bbbp+plogp+qed | O=C(CC1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1 | O=C(CC1CSCC[NH2+]1)N1CCC(C(F)(F)F)CC1 | {
"plogp": {
"source": -5.26,
"target": -2.33,
"change": 2.93
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.22,
"target": 0.94,
"change": 0.72
},
"mutagenicity... | 5 | train | seen | O=C(CC1CSCC[NH2+]1)N1CCC(C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | 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> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.59, "change": 1.93}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.03, "change": -0.07}, "bbbp": {"source": 0.22, "target": 0.55, "change": 0.33}, "mu... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.59,
"change": 1.93
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.03,
"change": -0.07
},
"bbbp": {
"source": 0.22,
"target": 0.55,
"change": 0.33
},
"mutagenici... | 0 | train | seen | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:7a87025e9bc7d2c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1C1CCCC1 </SMILES> | {"source_smiles": "CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1CO", "properties": {"plogp": {"source": -5.65, "target": -3.47, "change": 2.18}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.66, "change": 0.48}, "mutagenicity": ... | bbbp+plogp+qed | CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1CO | CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1C1CCCC1 | {
"plogp": {
"source": -5.65,
"target": -3.47,
"change": 2.18
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"mutagenicity... | 2 | train | seen | CCC[NH2+]C(C)C(C)(C)C[NH+]1CCCC1C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:baf8aff6bc457745 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1ccc(C(C)[NH2+]C2CCN(C(C)c3ccncc3)CC2)cc1C </SMILES> | {"source_smiles": "CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1", "properties": {"plogp": {"source": -1.25, "target": 0.02, "change": 1.27}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.36, "target": 0.48, "change": 0.12}, "bbbp": {"source": 0.34, "target": 0.87, "change": 0.5... | bbbp+plogp+qed | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 | Cc1ccc(C(C)[NH2+]C2CCN(C(C)c3ccncc3)CC2)cc1C | {
"plogp": {
"source": -1.25,
"target": 0.02,
"change": 1.27
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.36,
"target": 0.48,
"change": 0.12
},
"bbbp": {
"source": 0.34,
"target": 0.87,
"change": 0.53
},
"mutagenicit... | 4 | train | seen | Cc1ccc(C(C)[NH2+]C2CCN(C(C)c3ccncc3)CC2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:2e174f832ac10fd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(CO)[NH+]1CCN(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1CCN(C(=O)N(C)C)CC1 </SMILES> | {"source_smiles": "CCC(CO)[NH+]1CCN(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1", "properties": {"plogp": {"source": -2.65, "target": 0.07, "change": 2.72}, "qed": {"source": 0.47, "target": 0.65, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.86, "change": 0.65},... | bbbp+plogp+qed | CCC(CO)[NH+]1CCN(C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC1 | Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1CCN(C(=O)N(C)C)CC1 | {
"plogp": {
"source": -2.65,
"target": 0.07,
"change": 2.72
},
"qed": {
"source": 0.47,
"target": 0.65,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.86,
"change": 0.65
},
"mutagenicity": {
... | 1 | train | seen | Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C)N1CCN(C(=O)N(C)C)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ae67f179262634bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 </SMILES> | {"source_smiles": "O=C(O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1", "properties": {"plogp": {"source": 0.58, "target": 1.65, "change": 1.07}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.95, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | {
"plogp": {
"source": 0.58,
"target": 1.65,
"change": 1.07
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | bbbp+plogp+qed |
mumoinstruct:train:b9241c8d9e14829c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": -0.96, "target": 1.41, "change": 2.37}, "qed": {"source": 0.78, "target": 0.94, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.8, "change": 0.52}, "muta... | bbbp+plogp+qed | O=S(=O)(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc2c(c1)OCCO2 | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | {
"plogp": {
"source": -0.96,
"target": 1.41,
"change": 2.37
},
"qed": {
"source": 0.78,
"target": 0.94,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a798ed83995a2096 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1n[nH]cc1CNC1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC(C)(C)c1n[nH]cc1CNC1CCC(C(F)(F)F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)c1n[nH]cc1CNC1CCC(O)CC1", "properties": {"plogp": {"source": 0.0, "target": 1.22, "change": 1.22}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.06, "change": -0.01}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C)(C)c1n[nH]cc1CNC1CCC(O)CC1 | CC(C)(C)c1n[nH]cc1CNC1CCC(C(F)(F)F)CC1 | {
"plogp": {
"source": 0,
"target": 1.22,
"change": 1.22
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.06,
"change": -0.01
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CC(C)(C)c1n[nH]cc1CNC1CCC(C(F)(F)F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:3ee1b2a5ab4835ab | 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)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.55, "change": 1.39}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.18, "target": 0.93, "change": 0.75}, "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)c1ccc(Br)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.55,
"change": 1.39
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.18,
"target": 0.93,
"change": 0.75
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f85bfb5bd4a444fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1 </SMILES> | {"source_smiles": "CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1", "properties": {"plogp": {"source": -0.0, "target": 1.23, "change": 1.23}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.95, "change": 0.29}, ... | bbbp+plogp+qed | CC1(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)Cc2ccccc2C(=O)O1 | Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1 | {
"plogp": {
"source": 0,
"target": 1.23,
"change": 1.23
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.95,
"change": 0.29
},
"mutagenicity": {
"s... | 0 | train | seen | Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1 | bbbp+plogp+qed |
mumoinstruct:train:cd7047e023507a52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n2nc(SCC(=O)c3ccc4[nH]c(=O)[nH]c4c3)nc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)Nc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 </SMILES> | {"source_smiles": "Cc1cc(C)n2nc(SCC(=O)c3ccc4[nH]c(=O)[nH]c4c3)nc2n1", "properties": {"plogp": {"source": 0.3, "target": 1.5, "change": 1.2}, "qed": {"source": 0.43, "target": 0.53, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.45, "target": 0.87, "change": 0.42}, "mutageni... | bbbp+plogp+qed | Cc1cc(C)n2nc(SCC(=O)c3ccc4[nH]c(=O)[nH]c4c3)nc2n1 | CCC(=O)Nc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.5,
"change": 1.2
},
"qed": {
"source": 0.43,
"target": 0.53,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.45,
"target": 0.87,
"change": 0.42
},
"mutagenicity": {
"so... | 1 | train | seen | CCC(=O)Nc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b8047372c7309c6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CC1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(C)C1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 </SMILES> | {"source_smiles": "C[NH+](C)CC1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1", "properties": {"plogp": {"source": -3.84, "target": -1.09, "change": 2.75}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.06, "target": 0.74, "change": 0.68}, "mutagen... | bbbp+plogp+qed | C[NH+](C)CC1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 | CC(C)(C)C1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 | {
"plogp": {
"source": -3.84,
"target": -1.09,
"change": 2.75
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.06,
"target": 0.74,
"change": 0.68
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)C1(O)CCN(C(=O)c2ccnc(-n3cnnc3)c2)C1 | bbbp+plogp+qed |
mumoinstruct:train:776aafd49f520bd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccc(CCN2CC(C(=O)NC3CCC(C)CC3)CC2=O)cc1 </SMILES> | {"source_smiles": "CC1CCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)CC1", "properties": {"plogp": {"source": -2.51, "target": 1.19, "change": 3.7}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.96, "change": 0.47}, "mutagenicity... | bbbp+plogp+qed | CC1CCC(NC(=O)C2CC(=O)N(CC[NH+](C)C)C2)CC1 | Cc1ccc(CCN2CC(C(=O)NC3CCC(C)CC3)CC2=O)cc1 | {
"plogp": {
"source": -2.51,
"target": 1.19,
"change": 3.7
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(CCN2CC(C(=O)NC3CCC(C)CC3)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:8eccf16a8d523bad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](C2CCC(NC(=O)CC(O)c3cccc(F)c3)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1(C)CCC(NC(=O)CC(O)c2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "CC1CC[NH+](C2CCC(NC(=O)CC(O)c3cccc(F)c3)CC2)CC1", "properties": {"plogp": {"source": -1.24, "target": 1.15, "change": 2.39}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.63, "target": 0.98, "change": 0.35}, "m... | bbbp+plogp+qed | CC1CC[NH+](C2CCC(NC(=O)CC(O)c3cccc(F)c3)CC2)CC1 | CC1(C)CCC(NC(=O)CC(O)c2cccc(F)c2)CC1 | {
"plogp": {
"source": -1.24,
"target": 1.15,
"change": 2.39
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.63,
"target": 0.98,
"change": 0.35
},
"mutagenic... | 1 | train | seen | CC1(C)CCC(NC(=O)CC(O)c2cccc(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:591dbfe66bab2fb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCOC(Cn2cc(C(=O)[O-])nn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCN1CCOC(Cn2cc(C(=O)Nc3cccc(C)c3)nn2)C1 </SMILES> | {"source_smiles": "CCN1CCOC(Cn2cc(C(=O)[O-])nn2)C1", "properties": {"plogp": {"source": -3.22, "target": -0.11, "change": 3.11}, "qed": {"source": 0.63, "target": 0.9, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutagenicity": {"so... | bbbp+plogp+qed | CCN1CCOC(Cn2cc(C(=O)[O-])nn2)C1 | CCN1CCOC(Cn2cc(C(=O)Nc3cccc(C)c3)nn2)C1 | {
"plogp": {
"source": -3.22,
"target": -0.11,
"change": 3.11
},
"qed": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity"... | 0 | train | seen | CCN1CCOC(Cn2cc(C(=O)Nc3cccc(C)c3)nn2)C1 | bbbp+plogp+qed |
mumoinstruct:train:a93dc3a711e985c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)N(CC1CC[NH2+]CC1)S(=O)(=O)C(C)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCS(=O)(=O)N(CC1CC[NH2+]CC1)C(C)C </SMILES> | {"source_smiles": "CC(C)N(CC1CC[NH2+]CC1)S(=O)(=O)C(C)C(=O)[O-]", "properties": {"plogp": {"source": -4.98, "target": -2.74, "change": 2.24}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.81, "change": 0.55}, "mutagen... | bbbp+plogp+qed | CC(C)N(CC1CC[NH2+]CC1)S(=O)(=O)C(C)C(=O)[O-] | CCS(=O)(=O)N(CC1CC[NH2+]CC1)C(C)C | {
"plogp": {
"source": -4.98,
"target": -2.74,
"change": 2.24
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.81,
"change": 0.55
},
"mutagenicity": {
... | 4 | train | seen | CCS(=O)(=O)N(CC1CC[NH2+]CC1)C(C)C | 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> Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.46, "change": 1.4}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.69, "change": 0.22}, "mutagen... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl | {
"plogp": {
"source": 0.06,
"target": 1.46,
"change": 1.4
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:4624df7b369741ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1", "properties": {"plogp": {"source": -0.67, "target": 0.83, "change": 1.5}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.88, "change": 0.46},... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3nc(N4CCC(O)C4)ncc3F)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | {
"plogp": {
"source": -0.67,
"target": 0.83,
"change": 1.5
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.88,
"change": 0.46
},
"mutagenicity"... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(F)c(C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e28ff2eb346ee1bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1 </SMILES> | {"source_smiles": "Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1", "properties": {"plogp": {"source": 0.83, "target": 1.97, "change": 1.14}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.87, "change": 0.31}, "mutagenic... | bbbp+plogp+qed | Cc1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc(C)c2)c1 | Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1 | {
"plogp": {
"source": 0.83,
"target": 1.97,
"change": 1.14
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a599231341f03c2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C=C2SC(=S)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S </SMILES> | {"source_smiles": "COc1ccc(C=C2SC(=S)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC", "properties": {"plogp": {"source": -2.06, "target": 1.7, "change": 3.76}, "qed": {"source": 0.47, "target": 0.63, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.16, "target": 0.97, "change": 0.81}, "... | bbbp+plogp+qed | COc1ccc(C=C2SC(=S)N(CC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC | CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S | {
"plogp": {
"source": -2.06,
"target": 1.7,
"change": 3.76
},
"qed": {
"source": 0.47,
"target": 0.63,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.16,
"target": 0.97,
"change": 0.81
},
"mutagenicity": {
... | 2 | train | seen | CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=S | bbbp+plogp+qed |
mumoinstruct:train:94d90ab8656a7188 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1", "properties": {"plogp": {"source": -2.81, "target": 1.32, "change": 4.13}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.89, "change": 0.... | bbbp+plogp+qed | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1 | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 | {
"plogp": {
"source": -2.81,
"target": 1.32,
"change": 4.13
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:075265b89629c44a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC[NH+](C)C)C(=O)c1csc(C#CCN)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(C)CN(C)C(=O)c1csc(C#CCN)c1 </SMILES> | {"source_smiles": "CN(CCC[NH+](C)C)C(=O)c1csc(C#CCN)c1", "properties": {"plogp": {"source": -2.83, "target": -0.41, "change": 2.42}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.39, "target": 0.91, "change": 0.52}, "mutagenicity"... | bbbp+plogp+qed | CN(CCC[NH+](C)C)C(=O)c1csc(C#CCN)c1 | CCC(C)CN(C)C(=O)c1csc(C#CCN)c1 | {
"plogp": {
"source": -2.83,
"target": -0.41,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"mutagenicit... | 0 | train | seen | CCC(C)CN(C)C(=O)c1csc(C#CCN)c1 | bbbp+plogp+qed |
mumoinstruct:train:034c13c7b7102d90 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCO)NCC(c1c(F)cccc1Cl)[NH+]1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC(c1c(F)cccc1Cl)[NH+]1CCCC1)c1nc(Cl)ccc1Cl </SMILES> | {"source_smiles": "O=C(NCCCO)NCC(c1c(F)cccc1Cl)[NH+]1CCCC1", "properties": {"plogp": {"source": -2.09, "target": -0.32, "change": 1.77}, "qed": {"source": 0.55, "target": 0.73, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.67, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | O=C(NCCCO)NCC(c1c(F)cccc1Cl)[NH+]1CCCC1 | O=C(NCC(c1c(F)cccc1Cl)[NH+]1CCCC1)c1nc(Cl)ccc1Cl | {
"plogp": {
"source": -2.09,
"target": -0.32,
"change": 1.77
},
"qed": {
"source": 0.55,
"target": 0.73,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.67,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | O=C(NCC(c1c(F)cccc1Cl)[NH+]1CCCC1)c1nc(Cl)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:d634a9fe85611e91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.48, "change": 1.81}, "qed": {"source": 0.18, "target": 0.51, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.15, "target": 0.72, "ch... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.48,
"change": 1.81
},
"qed": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.15,
"target": 0.72,
"change": 0.57
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:aceb8b3e6d353ce2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc(-c2ccc(CNC(=O)C3CC[NH+](C(C)C)CC3)cc2)cc1 </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1", "properties": {"plogp": {"source": -8.82, "target": 0.57, "change": 9.39}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.39, "change": 0.2}, ... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCCCC3)cc2)CC1 | COc1ccc(-c2ccc(CNC(=O)C3CC[NH+](C(C)C)CC3)cc2)cc1 | {
"plogp": {
"source": -8.82,
"target": 0.57,
"change": 9.39
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"mutagenicity"... | 5 | train | seen | COc1ccc(-c2ccc(CNC(=O)C3CC[NH+](C(C)C)CC3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:dbaf6f4c8cc54381 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])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(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.34, "change": 1.37}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.81, "change": 0.27}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.34,
"change": 1.37
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:9eb4b2467abdc823 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1", "properties": {"plogp": {"source": -0.82, "target": 1.05, "change": 1.87}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity"... | bbbp+plogp+qed | O=C(NCc1ccco1)C(=O)NCC(c1ccco1)N1CCOCC1 | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -0.82,
"target": 1.05,
"change": 1.87
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCC(c1ccco1)N1CCOCC1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3efd4a11bae7404e | 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> CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1", "properties": {"plogp": {"source": -0.82, "target": 0.23, "change": 1.05}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | CC(=O)NCC(=O)c1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | {
"plogp": {
"source": -0.82,
"target": 0.23,
"change": 1.05
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CSc1ccc(N2CC(CNC(C)=O)OC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:125733e5c2d36605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.03, "target": 0.14, "change": 1.17}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.4, "target": 0.65, "change":... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C#N)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.03,
"target": 0.14,
"change": 1.17
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"mutagenicity": ... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:28337fb68afcfb85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCC(Cc2noc(C3CC[NH2+]C3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCC[NH+]1CCC(Cc2noc(C3CCCO3)n2)CC1 </SMILES> | {"source_smiles": "CCC[NH+]1CCC(Cc2noc(C3CC[NH2+]C3)n2)CC1", "properties": {"plogp": {"source": -4.83, "target": -2.45, "change": 2.38}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.03, "change": -0.03}, "bbbp": {"source": 0.64, "target": 0.88, "change": 0.24}, "mutageni... | bbbp+plogp+qed | CCC[NH+]1CCC(Cc2noc(C3CC[NH2+]C3)n2)CC1 | CCC[NH+]1CCC(Cc2noc(C3CCCO3)n2)CC1 | {
"plogp": {
"source": -4.83,
"target": -2.45,
"change": 2.38
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.03,
"change": -0.03
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutageni... | 0 | train | seen | CCC[NH+]1CCC(Cc2noc(C3CCCO3)n2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:08cd8abefdaaa5e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)nn3)CC2)c1 </SMILES> | {"source_smiles": "Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1", "properties": {"plogp": {"source": -0.07, "target": 1.01, "change": 1.08}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.37}, "m... | bbbp+plogp+qed | Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1 | Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)nn3)CC2)c1 | {
"plogp": {
"source": -0.07,
"target": 1.01,
"change": 1.08
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicity": {
... | 5 | train | seen | Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)nn3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:17fbc4289bb9d008 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.88, "target": 0.2, "change": 1.08}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.59, "change": 0.42}, "bbbp": {"source": 0.67, "target": 0.94, "change... | bbbp+plogp+qed | CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.88,
"target": 0.2,
"change": 1.08
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.59,
"change": 0.42
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | bbbp+plogp+qed |
mumoinstruct:train:218a169c0516acc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1Cc1ccc(C(=O)NN)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCN(C(=O)c2ccc(CN3CC4CCC[NH+]4CC3C)s2)CC1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1Cc1ccc(C(=O)NN)s1", "properties": {"plogp": {"source": -4.03, "target": -1.99, "change": 2.04}, "qed": {"source": 0.4, "target": 0.89, "change": 0.49}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.54, "target": 0.87, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1Cc1ccc(C(=O)NN)s1 | CC1CCN(C(=O)c2ccc(CN3CC4CCC[NH+]4CC3C)s2)CC1 | {
"plogp": {
"source": -4.03,
"target": -1.99,
"change": 2.04
},
"qed": {
"source": 0.4,
"target": 0.89,
"change": 0.49
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.54,
"target": 0.87,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CC1CCN(C(=O)c2ccc(CN3CC4CCC[NH+]4CC3C)s2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:24fc9133945bbd15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 0.33, "target": 1.6, "change": 1.27}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "mutagen... | bbbp+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.33,
"target": 1.6,
"change": 1.27
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity":... | 0 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:357d8b01c17d5144 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NCCc2ccccn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1CCCC(C2CCN(C(=O)NCCc3ccccn3)C2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NCCc2ccccn2)C1", "properties": {"plogp": {"source": -2.18, "target": 0.74, "change": 2.92}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.99, "change": 0.46}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NCCc2ccccn2)C1 | CC1CCCC(C2CCN(C(=O)NCCc3ccccn3)C2)C1 | {
"plogp": {
"source": -2.18,
"target": 0.74,
"change": 2.92
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.99,
"change": 0.46
},
"mutagenicity"... | 1 | train | seen | CC1CCCC(C2CCN(C(=O)NCCc3ccccn3)C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:14a6789423b5a581 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCCC1CNC(=O)CC1CSCC[NH2+]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC1CCCCC1CNC(=O)CC1CSCC[NH2+]1 </SMILES> | {"source_smiles": "C[NH+]1CCCCC1CNC(=O)CC1CSCC[NH2+]1", "properties": {"plogp": {"source": -6.24, "target": -2.69, "change": 3.55}, "qed": {"source": 0.57, "target": 0.8, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.3, "target": 0.78, "change": 0.48}, "mutagenicity": {"so... | bbbp+plogp+qed | C[NH+]1CCCCC1CNC(=O)CC1CSCC[NH2+]1 | CC1CCCCC1CNC(=O)CC1CSCC[NH2+]1 | {
"plogp": {
"source": -6.24,
"target": -2.69,
"change": 3.55
},
"qed": {
"source": 0.57,
"target": 0.8,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.3,
"target": 0.78,
"change": 0.48
},
"mutagenicity": {
... | 0 | train | seen | CC1CCCCC1CNC(=O)CC1CSCC[NH2+]1 | bbbp+plogp+qed |
mumoinstruct:train:b004911afa2d5bf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.69, "change": 4.75}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.26, "target": 0.04, "change": -0.22}, "bbbp": {"source": 0.46, "target": 0.88, "change": 0.42}, "mutagenicity"... | bbbp+plogp+qed | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12 | {
"plogp": {
"source": -4.06,
"target": 0.69,
"change": 4.75
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.26,
"target": 0.04,
"change": -0.22
},
"bbbp": {
"source": 0.46,
"target": 0.88,
"change": 0.42
},
"mutagenic... | 5 | train | seen | COc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12 | bbbp+plogp+qed |
mumoinstruct:train:66f566e0583b9805 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 </SMILES> | {"source_smiles": "CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C", "properties": {"plogp": {"source": -0.98, "target": 1.83, "change": 2.81}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.77, "change": 0.49}, "mutagenic... | bbbp+plogp+qed | CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C | CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | {
"plogp": {
"source": -0.98,
"target": 1.83,
"change": 2.81
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.77,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | CC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:bbea5bf0b47f85e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=S(=O)(NCc1ccccc1F)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.53, "target": 1.74, "change": 1.21}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.95, "change": 0.28}, "mutage... | bbbp+plogp+qed | O=S(=O)(NCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=S(=O)(NCc1ccccc1F)c1cccc(F)c1 | {
"plogp": {
"source": 0.53,
"target": 1.74,
"change": 1.21
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.95,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | O=S(=O)(NCc1ccccc1F)c1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:932a0e8afbc797c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C[NH2+]CC2(O)CCC[NH+](C)C2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCn1cc(C[NH2+]CC2(O)CCC[NH+](c3cccc(Cl)c3)C2)cn1 </SMILES> | {"source_smiles": "CCn1cc(C[NH2+]CC2(O)CCC[NH+](C)C2)cn1", "properties": {"plogp": {"source": -5.91, "target": -3.77, "change": 2.14}, "qed": {"source": 0.57, "target": 0.7, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.21, "target": 0.51, "change": 0.3}, "mutagenicity... | bbbp+plogp+qed | CCn1cc(C[NH2+]CC2(O)CCC[NH+](C)C2)cn1 | CCn1cc(C[NH2+]CC2(O)CCC[NH+](c3cccc(Cl)c3)C2)cn1 | {
"plogp": {
"source": -5.91,
"target": -3.77,
"change": 2.14
},
"qed": {
"source": 0.57,
"target": 0.7,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.21,
"target": 0.51,
"change": 0.3
},
"mutagenici... | 1 | train | seen | CCn1cc(C[NH2+]CC2(O)CCC[NH+](c3cccc(Cl)c3)C2)cn1 | bbbp+plogp+qed |
mumoinstruct:train:a4bf5fc57cdf1a85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC1OC(CO)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OCC(=O)[O-] </SMILES> | {"source_smiles": "CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC1OC(CO)C(O)C(O)C1O", "properties": {"plogp": {"source": -1.77, "target": 0.25, "change": 2.02}, "qed": {"source": 0.42, "target": 0.67, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.17, "target": 0.65, "change":... | bbbp+plogp+qed | CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC1OC(CO)C(O)C(O)C1O | CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OCC(=O)[O-] | {
"plogp": {
"source": -1.77,
"target": 0.25,
"change": 2.02
},
"qed": {
"source": 0.42,
"target": 0.67,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.17,
"target": 0.65,
"change": 0.48
},
"mutagenicity": {
... | 5 | train | seen | CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OCC(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:6316dcc0190c8956 | 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)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": -0.14, "target": 0.97, "change": 1.11}, "qed": {"source": 0.72, "target": 0.88, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.85, "change": 0.5}, "mutag... | bbbp+plogp+qed | Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1 | {
"plogp": {
"source": -0.14,
"target": 0.97,
"change": 1.11
},
"qed": {
"source": 0.72,
"target": 0.88,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.85,
"change": 0.5
},
"mutagenicity": {
... | 2 | train | seen | Cc1ccc(C(=O)Nc2ncccc2C)cc1S(=O)(=O)N1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:a21dff52fc85668a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1 </SMILES> | {"source_smiles": "COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1", "properties": {"plogp": {"source": 0.7, "target": 1.83, "change": 1.13}, "qed": {"source": 0.71, "target": 0.9, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.74, "change": 0.21}, ... | bbbp+plogp+qed | COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1 | O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1 | {
"plogp": {
"source": 0.7,
"target": 1.83,
"change": 1.13
},
"qed": {
"source": 0.71,
"target": 0.9,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"mutagenicity": {
"... | 4 | train | seen | O=C1CCc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N1 | bbbp+plogp+qed |
mumoinstruct:train:7637720a2fb145db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.32, "target": -0.3, "change": 1.02}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.92, "change": 0.34}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(-n3cc(CO)nn3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.32,
"target": -0.3,
"change": 1.02
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.92,
"change": 0.34
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:973fe39766425125 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N </SMILES> | {"source_smiles": "C#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1", "properties": {"plogp": {"source": -1.13, "target": 0.23, "change": 1.36}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.73, "change": 0.23}, "... | bbbp+plogp+qed | C#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1 | CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | {
"plogp": {
"source": -1.13,
"target": 0.23,
"change": 1.36
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | bbbp+plogp+qed |
mumoinstruct:train:f7183deb68be6e40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC(=O)C(C)C)CC(=O)N(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CC[NH+](CC(=O)C(C)C)CC(=O)N(C)c1ccccc1 </SMILES> | {"source_smiles": "CC[NH+](CC(=O)C(C)C)CC(=O)N(C)C", "properties": {"plogp": {"source": -3.73, "target": -1.86, "change": 1.87}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}, "mutagenicity": {"sourc... | bbbp+plogp+qed | CC[NH+](CC(=O)C(C)C)CC(=O)N(C)C | CC[NH+](CC(=O)C(C)C)CC(=O)N(C)c1ccccc1 | {
"plogp": {
"source": -3.73,
"target": -1.86,
"change": 1.87
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": {
... | 4 | train | seen | CC[NH+](CC(=O)C(C)C)CC(=O)N(C)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e722de44ae501b10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C1CCN(C(=O)NCC2CCC[NH+](C(C)C)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CN(C(=O)NCC2CCC[NH+](C(C)C)C2)CC(C)S1 </SMILES> | {"source_smiles": "CC[NH+](CC)C1CCN(C(=O)NCC2CCC[NH+](C(C)C)C2)C1", "properties": {"plogp": {"source": -4.88, "target": -2.97, "change": 1.91}, "qed": {"source": 0.6, "target": 0.82, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.69, "change": 0.24}, "mut... | bbbp+plogp+qed | CC[NH+](CC)C1CCN(C(=O)NCC2CCC[NH+](C(C)C)C2)C1 | CC1CN(C(=O)NCC2CCC[NH+](C(C)C)C2)CC(C)S1 | {
"plogp": {
"source": -4.88,
"target": -2.97,
"change": 1.91
},
"qed": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.69,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CC1CN(C(=O)NCC2CCC[NH+](C(C)C)C2)CC(C)S1 | bbbp+plogp+qed |
mumoinstruct:train:c1594db5a40c21d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1", "properties": {"plogp": {"source": -0.17, "target": 1.09, "change": 1.26}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.94, "change": 0.23}, "mutagenicity":... | bbbp+plogp+qed | O=C(NCc1ccco1)C1CC(O)CN1C(=O)Nc1ccccc1 | O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1 | {
"plogp": {
"source": -0.17,
"target": 1.09,
"change": 1.26
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccco1)C1CCCN1C(=O)Nc1ccccc1 | 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> COc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.34, "target": 1.45, "change": 1.11}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.05, "change": 0.04}, "bbbp": {"source": 0.73, "target": 0.93, "change": 0.2}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 | COc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1 | {
"plogp": {
"source": 0.34,
"target": 1.45,
"change": 1.11
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.05,
"change": 0.04
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenicity... | 1 | train | seen | COc1cccc(NC(=O)CCN2CCN(c3ccccn3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8d3e943b49db1f31 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -29.8, "target": -27.5, "change": 2.3}, "qed": {"source": 0.42, "target": 0.8, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.58, "target": 0.99, "chang... | bbbp+plogp+qed | COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -29.8,
"target": -27.5,
"change": 2.3
},
"qed": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | bbbp+plogp+qed |
mumoinstruct:train:381cf3122e17b873 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]CCS(=O)(=O)NC1CCCC1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> CCCCS(=O)(=O)NC1CCCC1(C)C </SMILES> | {"source_smiles": "CC[NH2+]CCS(=O)(=O)NC1CCCC1(C)C", "properties": {"plogp": {"source": -3.14, "target": -0.03, "change": 3.11}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.98, "change": 0.26}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC[NH2+]CCS(=O)(=O)NC1CCCC1(C)C | CCCCS(=O)(=O)NC1CCCC1(C)C | {
"plogp": {
"source": -3.14,
"target": -0.03,
"change": 3.11
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | CCCCS(=O)(=O)NC1CCCC1(C)C | bbbp+plogp+qed |
mumoinstruct:train:50ab3971cd1c3d98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.13, "change": 11.05}, "qed": {"source": 0.16, "target": 0.45, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"sour... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.13,
"change": 11.05
},
"qed": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.3,
"target": 0.94,
"change": 0.64
},
"mutagen... | 4 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:04e1178567c89aea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.78, "change": 1.79}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | bbbp+plogp+qed | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | {
"plogp": {
"source": 0.99,
"target": 2.78,
"change": 1.79
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 2 | train | seen | c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:6494671551911449 | 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> Cc1ccc2[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": -18.82, "change": 1.67}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "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 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -18.82,
"change": 1.67
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 2 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:01c8650918873b08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC(=O)N3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC3)CC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC(=O)N3)CC2)c1", "properties": {"plogp": {"source": -2.58, "target": -0.76, "change": 1.82}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.27, "target": 0.83, "change": 0.56}, "mutag... | bbbp+plogp+qed | Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC(=O)N3)CC2)c1 | Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC3)CC2)c1 | {
"plogp": {
"source": -2.58,
"target": -0.76,
"change": 1.82
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.27,
"target": 0.83,
"change": 0.56
},
"mutagenicity": {
... | 1 | train | seen | Cc1cccc(N2CC[NH+](CCCCNC(=O)C3CCC3)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:c8bbc1f07eb26991 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCS(=O)C1CCCCC1NC(=O)NC1CCC2(CC1)OCCO2 </SMILES> | {"source_smiles": "CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -3.39, "target": -1.7, "change": 1.69}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42}, "mutagenicit... | bbbp+plogp+qed | CCS(=O)C1CCCCC1NC(=O)NC1CC[NH+](C2CC2)CC1 | CCS(=O)C1CCCCC1NC(=O)NC1CCC2(CC1)OCCO2 | {
"plogp": {
"source": -3.39,
"target": -1.7,
"change": 1.69
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicity": {
... | 2 | train | seen | CCS(=O)C1CCCCC1NC(=O)NC1CCC2(CC1)OCCO2 | bbbp+plogp+qed |
mumoinstruct:train:71fd44346621f90a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC1CCC[NH+]1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC(C)C </SMILES> | {"source_smiles": "Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC1CCC[NH+]1C", "properties": {"plogp": {"source": -2.56, "target": 1.02, "change": 3.58}, "qed": {"source": 0.68, "target": 0.84, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.92, "change": 0.48}, "mutage... | bbbp+plogp+qed | Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC1CCC[NH+]1C | Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC(C)C | {
"plogp": {
"source": -2.56,
"target": 1.02,
"change": 3.58
},
"qed": {
"source": 0.68,
"target": 0.84,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.92,
"change": 0.48
},
"mutagenicity": {
... | 1 | train | seen | Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCC(C)C | bbbp+plogp+qed |
mumoinstruct:train:ae83a0b8e3e70cb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 </SMILES> | {"source_smiles": "COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1", "properties": {"plogp": {"source": -1.27, "target": 0.52, "change": 1.79}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.92, "change": 0.43}, "mutage... | bbbp+plogp+qed | COc1ccccc1OCc1cc(C(=O)N2CC(O)C(N(C)C)C2)n[nH]1 | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | {
"plogp": {
"source": -1.27,
"target": 0.52,
"change": 1.79
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.92,
"change": 0.43
},
"mutagenicity": {
... | 5 | train | seen | COc1ccccc1OCc1cc(C(=O)N2C(C)CCC2C)n[nH]1 | bbbp+plogp+qed |
mumoinstruct:train:d7f61f31d6d6b50b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCC(C)CC(C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 </SMILES> | {"source_smiles": "CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1", "properties": {"plogp": {"source": -1.38, "target": 1.37, "change": 2.75}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "mutagenicit... | bbbp+plogp+qed | CC(CC[NH+](C)C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 | CCC(C)CC(C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 | {
"plogp": {
"source": -1.38,
"target": 1.37,
"change": 2.75
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)CC(C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 | bbbp+plogp+qed |
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