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:192ec1ba154e8d5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(Cl)ccc1F </SMILES> | {"source_smiles": "CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1F", "properties": {"plogp": {"source": -2.08, "target": 0.17, "change": 2.25}, "qed": {"source": 0.65, "target": 0.81, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.94, "change": 0.39}, "mutagen... | bbbp+plogp+qed | CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(C(=O)[O-])ccc1F | CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(Cl)ccc1F | {
"plogp": {
"source": -2.08,
"target": 0.17,
"change": 2.25
},
"qed": {
"source": 0.65,
"target": 0.81,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CN(CCS(C)(=O)=O)S(=O)(=O)c1cc(Cl)ccc1F | bbbp+plogp+qed |
mumoinstruct:train:b14de2411e7f3b93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.9, "target": 2.92, "change": 1.02}, "qed": {"source": 0.3, "target": 0.41, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.37, "target": 0.65, "change": 0.28... | bbbp+plogp+qed | O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.9,
"target": 2.92,
"change": 1.02
},
"qed": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenicity"... | 1 | train | seen | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | bbbp+plogp+qed |
mumoinstruct:train:9597f686d6aac83d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cnc2[nH]ccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cnc2[nH]ccc2c1", "properties": {"plogp": {"source": 0.11, "target": 1.18, "change": 1.07}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.46, "target": 0.74, "change": 0.28}, "mut... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cnc2[nH]ccc2c1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.11,
"target": 1.18,
"change": 1.07
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenicity"... | 2 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1ccc(Cl)cc1 | bbbp+plogp+qed |
mumoinstruct:train:4a7bdf8870c268e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O", "properties": {"plogp": {"source": -1.68, "target": -0.62, "change": 1.06}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "... | bbbp+plogp+qed | CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.68,
"target": -0.62,
"change": 1.06
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:3958aa6f365daaa2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1cncc(OCC2CCN2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> c1ccc(-c2cncc(OCC3CCN3)c2)cc1 </SMILES> | {"source_smiles": "Oc1cncc(OCC2CCN2)c1", "properties": {"plogp": {"source": -1.17, "target": 0.83, "change": 2.0}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.03, "change": -0.03}, "bbbp": {"source": 0.56, "target": 0.92, "change": 0.36}, "mutagenicity": {"source": 0.16... | bbbp+plogp+qed | Oc1cncc(OCC2CCN2)c1 | c1ccc(-c2cncc(OCC3CCN3)c2)cc1 | {
"plogp": {
"source": -1.17,
"target": 0.83,
"change": 2
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.03,
"change": -0.03
},
"bbbp": {
"source": 0.56,
"target": 0.92,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | c1ccc(-c2cncc(OCC3CCN3)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:98ae585a61022571 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.55, "target": 0.04, "change": 1.59}, "qed": {"source": 0.44, "target": 0.78, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.44, "target": 0.97, "cha... | bbbp+plogp+qed | O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.55,
"target": 0.04,
"change": 1.59
},
"qed": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.44,
"target": 0.97,
"change": 0.53
},
"mutagenici... | 5 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:f8d2f875f241d72d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1", "properties": {"plogp": {"source": -1.5, "target": 0.91, "change": 2.41}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenici... | bbbp+plogp+qed | C[NH+]1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | {
"plogp": {
"source": -1.5,
"target": 0.91,
"change": 2.41
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenicity": {
... | 1 | train | seen | CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:41837080f3e05aea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1", "properties": {"plogp": {"source": 0.24, "target": 1.82, "change": 1.58}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 | O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | {
"plogp": {
"source": 0.24,
"target": 1.82,
"change": 1.58
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1ccccc1Cl)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e636f30bf91bccee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1)C1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CN(C)C(=O)CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1)C1CCCC1", "properties": {"plogp": {"source": -1.88, "target": -0.16, "change": 1.72}, "qed": {"source": 0.66, "target": 0.78, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.93, "change": 0.46}, "mutagen... | bbbp+plogp+qed | C[NH+](CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1)C1CCCC1 | CN(C)C(=O)CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1 | {
"plogp": {
"source": -1.88,
"target": -0.16,
"change": 1.72
},
"qed": {
"source": 0.66,
"target": 0.78,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.93,
"change": 0.46
},
"mutagenicity": {
... | 5 | train | seen | CN(C)C(=O)CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:af09e2c1c272e2ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -20.39, "change": 8.42}, "qed": {"source": 0.26, "target": 0.85, "change": 0.59}, "drd2": {"source": 0.04, "target": 0.65, "change": 0.61}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.81,
"target": -20.39,
"change": 8.42
},
"qed": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"drd2": {
"source": 0.04,
"target": 0.65,
"change": 0.61
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagen... | 5 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:25e52b223c01823a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.62, "change": 2.21}, "qed": {"source": 0.35, "target": 0.82, "change": 0.47}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.96, "c... | bbbp+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.62,
"change": 2.21
},
"qed": {
"source": 0.35,
"target": 0.82,
"change": 0.47
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 4 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:ec862b1acee2e6d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1", "properties": {"plogp": {"source": -1.75, "target": 0.18, "change": 1.93}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.0, "change": -0.02}, "bbbp": {"source": 0.19, "target": 0.62, "change": 0.43}, ... | bbbp+plogp+qed | C[NH+](C)Cc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 | COc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 | {
"plogp": {
"source": -1.75,
"target": 0.18,
"change": 1.93
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0,
"change": -0.02
},
"bbbp": {
"source": 0.19,
"target": 0.62,
"change": 0.43
},
"mutagenicity... | 0 | train | seen | COc1ccc(CNC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:854e8967678b2825 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O </SMILES> | {"source_smiles": "CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O", "properties": {"plogp": {"source": -0.23, "target": 1.36, "change": 1.59}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.74, "change": 0.21}, "mutag... | bbbp+plogp+qed | CCOC(=O)c1cnc(-c2cc(S(N)(=O)=O)ccc2OCC)[nH]c1=O | CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O | {
"plogp": {
"source": -0.23,
"target": 1.36,
"change": 1.59
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)c1cnc(-c2cc(Cl)ccc2OCC)[nH]c1=O | bbbp+plogp+qed |
mumoinstruct:train:8726d171cddd7560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)C(=O)Nc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 </SMILES> | {"source_smiles": "C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1", "properties": {"plogp": {"source": 0.36, "target": 2.51, "change": 2.15}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.0, "change": -0.08}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "muta... | bbbp+plogp+qed | C[NH+](C)CCCOc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | CC(C)C(=O)Nc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | {
"plogp": {
"source": 0.36,
"target": 2.51,
"change": 2.15
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0,
"change": -0.08
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CC(C)C(=O)Nc1ccc(NC(=O)N2CCc3cc(F)ccc3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:93a78a5a1f3c0842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(O)c(C#N)c(NCCc2c[nH]cn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cc1nc(O)c(C#N)c(NCCc2ccccc2)n1 </SMILES> | {"source_smiles": "Cc1nc(O)c(C#N)c(NCCc2c[nH]cn2)n1", "properties": {"plogp": {"source": -1.13, "target": 0.76, "change": 1.89}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.87, "change": 0.47}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1nc(O)c(C#N)c(NCCc2c[nH]cn2)n1 | Cc1nc(O)c(C#N)c(NCCc2ccccc2)n1 | {
"plogp": {
"source": -1.13,
"target": 0.76,
"change": 1.89
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.87,
"change": 0.47
},
"mutagenicity"... | 5 | train | seen | Cc1nc(O)c(C#N)c(NCCc2ccccc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:2ac601a6ae964347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.64, "change": 1.52}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mutag... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 | {
"plogp": {
"source": -0.88,
"target": 0.64,
"change": 1.52
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:0a5c184886ebe387 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.21, "change": 1.21}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.74, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.21,
"change": 1.21
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity": ... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:2fc93e21ac8f3d35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCNC(=O)c1ccn(CC(=O)NC2=NCCS2)n1 </SMILES> | {"source_smiles": "O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1", "properties": {"plogp": {"source": -2.81, "target": -0.81, "change": 2.0}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.88, "change": 0.4}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1 | CCCNC(=O)c1ccn(CC(=O)NC2=NCCS2)n1 | {
"plogp": {
"source": -2.81,
"target": -0.81,
"change": 2
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.88,
"change": 0.4
},
"mutagenicity": {
"s... | 1 | train | seen | CCCNC(=O)c1ccn(CC(=O)NC2=NCCS2)n1 | bbbp+plogp+qed |
mumoinstruct:train:bc487ef4b691b62e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.44, "change": 2.2}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.09, "target": 0.49, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutagenicity": ... | bbbp+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -1.76,
"target": 0.44,
"change": 2.2
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.09,
"target": 0.49,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity... | 5 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+plogp+qed |
mumoinstruct:train:3c8c006b6243ca1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)[O-]", "properties": {"plogp": {"source": -3.29, "target": -0.35, "change": 2.94}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)[O-] | CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -3.29,
"target": -0.35,
"change": 2.94
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity": {
... | 1 | train | seen | CSCCC(NC(=O)C1CC(=O)N(C)C1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ff4e26788f7c20b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(N2CC(C(=O)NCc3cc(C)oc3C)CC2=O)cc1 </SMILES> | {"source_smiles": "Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1", "properties": {"plogp": {"source": -2.76, "target": 1.0, "change": 3.76}, "qed": {"source": 0.74, "target": 0.94, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.95, "change": 0.7}, "mutagenicit... | bbbp+plogp+qed | Cc1cc(CNC(=O)C2CC(=O)N(CC[NH+](C)C)C2)c(C)o1 | Cc1ccc(N2CC(C(=O)NCc3cc(C)oc3C)CC2=O)cc1 | {
"plogp": {
"source": -2.76,
"target": 1,
"change": 3.76
},
"qed": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.95,
"change": 0.7
},
"mutagenicity": {
"so... | 0 | train | seen | Cc1ccc(N2CC(C(=O)NCc3cc(C)oc3C)CC2=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:cfb7481f7ce50576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.71, "target": -0.3, "change": 1.41}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.92, "change": 0.41}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.71,
"target": -0.3,
"change": 1.41
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(-n3cccn3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:8ad8f0efce716737 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N(C)C)n3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1", "properties": {"plogp": {"source": -1.36, "target": 0.51, "change": 1.87}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.0, "change": -0.04}, "bbbp": {"source": 0.58, "target": 0.81, "change": 0.... | bbbp+plogp+qed | CC(=O)NC(C)c1ccc(OC2CCN(c3ccnc(N4CC5CCC(C4)O5)n3)C2)cc1 | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N(C)C)n3)C2)cc1 | {
"plogp": {
"source": -1.36,
"target": 0.51,
"change": 1.87
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0,
"change": -0.04
},
"bbbp": {
"source": 0.58,
"target": 0.81,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | CC(=O)NC(C)c1ccc(OC2CCN(c3cccc(N(C)C)n3)C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:38a24e83b216b690 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1F </SMILES> | {"source_smiles": "CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1", "properties": {"plogp": {"source": -1.26, "target": 1.47, "change": 2.73}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mut... | bbbp+plogp+qed | CC(C)[NH+]1CCC(C(=O)Nc2ccccc2C(=O)NCC2CCCO2)CC1 | O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1F | {
"plogp": {
"source": -1.26,
"target": 1.47,
"change": 2.73
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:cb35e7aacbc31a8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)NC2CCC([NH+](C)C)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C2CC2C)cc1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)NC2CCC([NH+](C)C)C2)cc1", "properties": {"plogp": {"source": -1.41, "target": 0.66, "change": 2.07}, "qed": {"source": 0.66, "target": 0.89, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.35, "target": 0.89, "change": 0.54... | bbbp+plogp+qed | CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)NC2CCC([NH+](C)C)C2)cc1 | CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C2CC2C)cc1 | {
"plogp": {
"source": -1.41,
"target": 0.66,
"change": 2.07
},
"qed": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.35,
"target": 0.89,
"change": 0.54
},
"mutagenicity... | 5 | train | seen | CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C2CC2C)cc1 | 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> C[NH+](C)C(CNC(=O)c1cccc(Cl)c1Cl)c1ccsc1 </SMILES> | {"source_smiles": "C[NH+](C)C(CNC(=O)c1ccc[nH]c1=O)c1ccsc1", "properties": {"plogp": {"source": -2.47, "target": -0.38, "change": 2.09}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.73, "change": 0.52}, "mutagenicity... | bbbp+plogp+qed | C[NH+](C)C(CNC(=O)c1ccc[nH]c1=O)c1ccsc1 | C[NH+](C)C(CNC(=O)c1cccc(Cl)c1Cl)c1ccsc1 | {
"plogp": {
"source": -2.47,
"target": -0.38,
"change": 2.09
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.73,
"change": 0.52
},
"mutagenicity": {
... | 0 | train | seen | C[NH+](C)C(CNC(=O)c1cccc(Cl)c1Cl)c1ccsc1 | bbbp+plogp+qed |
mumoinstruct:train:d697dd826deba105 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.72, "change": 1.15}, "qed": {"source": 0.28, "target": 0.48, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.35, "change": 0.33}, "bbbp": {"source": 0.45, "target": 0.9, "ch... | bbbp+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.72,
"change": 1.15
},
"qed": {
"source": 0.28,
"target": 0.48,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.35,
"change": 0.33
},
"bbbp": {
"source": 0.45,
"target": 0.9,
"change": 0.45
},
"mutagenicity"... | 1 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+plogp+qed |
mumoinstruct:train:2d80526e487ff241 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1C(C[NH+](C)CCO)C(C)(C)OC1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> C[NH+](CCO)CC1C(Nc2ccccc2)C(C)(C)OC1(C)C </SMILES> | {"source_smiles": "CNC1C(C[NH+](C)CCO)C(C)(C)OC1(C)C", "properties": {"plogp": {"source": -4.94, "target": -2.65, "change": 2.29}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.21, "target": 0.64, "change": 0.43}, "mutagenicity": {"so... | bbbp+plogp+qed | CNC1C(C[NH+](C)CCO)C(C)(C)OC1(C)C | C[NH+](CCO)CC1C(Nc2ccccc2)C(C)(C)OC1(C)C | {
"plogp": {
"source": -4.94,
"target": -2.65,
"change": 2.29
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.21,
"target": 0.64,
"change": 0.43
},
"mutagenicity": {
... | 2 | train | seen | C[NH+](CCO)CC1C(Nc2ccccc2)C(C)(C)OC1(C)C | bbbp+plogp+qed |
mumoinstruct:train:b758f08ee6320abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 </SMILES> | {"source_smiles": "CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1", "properties": {"plogp": {"source": 1.96, "target": 2.99, "change": 1.03}, "qed": {"source": 0.19, "target": 0.32, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.13, "change": -0.25}, "bbbp": {"source": 0.62, "target": 0.... | bbbp+plogp+qed | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Cl)c[n+]([O-])cc3Cl)CC2)CC1 | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 | {
"plogp": {
"source": 1.96,
"target": 2.99,
"change": 1.03
},
"qed": {
"source": 0.19,
"target": 0.32,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.13,
"change": -0.25
},
"bbbp": {
"source": 0.62,
"target": 0.87,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:988c99d9d73ae3bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(CC1SC(=O)NC1=O)Nc1ccccc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1", "properties": {"plogp": {"source": -1.05, "target": 0.16, "change": 1.21}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.98, "change": 0.29}, "mutagenicity... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 | O=C(CC1SC(=O)NC1=O)Nc1ccccc1 | {
"plogp": {
"source": -1.05,
"target": 0.16,
"change": 1.21
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.98,
"change": 0.29
},
"mutagenicity": {
... | 4 | train | seen | O=C(CC1SC(=O)NC1=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a33b29e5889d18e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1", "properties": {"plogp": {"source": -0.6, "target": 0.55, "change": 1.15}, "qed": {"source": 0.71, "target": 0.91, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.21}, "mutagen... | bbbp+plogp+qed | O=C(Nn1cnnc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | CCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | {
"plogp": {
"source": -0.6,
"target": 0.55,
"change": 1.15
},
"qed": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity": {
... | 4 | train | seen | CCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:ead294c7b71cb98d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1", "properties": {"plogp": {"source": 0.7, "target": 2.08, "change": 1.38}, "qed": {"source": 0.79, "target": 0.94, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "muta... | bbbp+plogp+qed | Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C | {
"plogp": {
"source": 0.7,
"target": 2.08,
"change": 1.38
},
"qed": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity": {
... | 1 | train | seen | Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:9800026c03540d3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC </SMILES> | {"source_smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N", "properties": {"plogp": {"source": -0.24, "target": 1.07, "change": 1.31}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.12, "change": 0.11}, "bbbp": {"source": 0.74, "target": 0.96, "change": 0.22}, "mutagenicity": {"so... | bbbp+plogp+qed | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC | {
"plogp": {
"source": -0.24,
"target": 1.07,
"change": 1.31
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.12,
"change": 0.11
},
"bbbp": {
"source": 0.74,
"target": 0.96,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1CC | bbbp+plogp+qed |
mumoinstruct:train:1b3e4e8b398e438d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1[nH+]n(C)c(N(C)C)c1CNCc1cccc(C[NH+](C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCc1cccc(CNCc2c(C)[nH+]n(C)c2N(C)C)c1 </SMILES> | {"source_smiles": "Cc1[nH+]n(C)c(N(C)C)c1CNCc1cccc(C[NH+](C)C)c1", "properties": {"plogp": {"source": -2.67, "target": -0.26, "change": 2.41}, "qed": {"source": 0.76, "target": 0.88, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.08, "change": 0.03}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mut... | bbbp+plogp+qed | Cc1[nH+]n(C)c(N(C)C)c1CNCc1cccc(C[NH+](C)C)c1 | CCc1cccc(CNCc2c(C)[nH+]n(C)c2N(C)C)c1 | {
"plogp": {
"source": -2.67,
"target": -0.26,
"change": 2.41
},
"qed": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.08,
"change": 0.03
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenic... | 4 | train | seen | CCc1cccc(CNCc2c(C)[nH+]n(C)c2N(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:7e850fcbd11c9fa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(F)c1", "properties": {"plogp": {"source": -2.7, "target": -1.55, "change": 1.15}, "qed": {"source": 0.71, "target": 0.94, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.75, "target": 0.99, "change": 0.24... | bbbp+plogp+qed | O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCOCC3)cc21)Nc1cccc(F)c1 | O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1 | {
"plogp": {
"source": -2.7,
"target": -1.55,
"change": 1.15
},
"qed": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenicity": {
... | 5 | train | seen | O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:4297dee1dd471210 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1c(C(=O)N(C)c2ccccc2)oc2c1C(O)CC(C)(C)C2 </SMILES> | {"source_smiles": "Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2", "properties": {"plogp": {"source": -0.3, "target": 1.08, "change": 1.38}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | Cc1c(C(=O)O)oc2c1C(O)CC(C)(C)C2 | Cc1c(C(=O)N(C)c2ccccc2)oc2c1C(O)CC(C)(C)C2 | {
"plogp": {
"source": -0.3,
"target": 1.08,
"change": 1.38
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity":... | 2 | train | seen | Cc1c(C(=O)N(C)c2ccccc2)oc2c1C(O)CC(C)(C)C2 | bbbp+plogp+qed |
mumoinstruct:train:b47426278b3c89a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1 </SMILES> | {"source_smiles": "CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1", "properties": {"plogp": {"source": -0.81, "target": 0.52, "change": 1.33}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "muta... | bbbp+plogp+qed | CC1CC[NH+](Cc2ccc(NC(=O)CC3Oc4ccccc4NC3=O)cc2)CC1 | CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1 | {
"plogp": {
"source": -0.81,
"target": 0.52,
"change": 1.33
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 4 | train | seen | CC1CCC(NC(=O)CC2Oc3ccccc3NC2=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:bf248d432d2a8a8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.5, "target": 1.9, "change": 1.4}, "qed": {"source": 0.32, "target": 0.55, "change": 0.23}, "drd2": {"source": 0.2, "target": 0.7, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.82, "... | bbbp+plogp+qed | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.5,
"target": 1.9,
"change": 1.4
},
"qed": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"drd2": {
"source": 0.2,
"target": 0.7,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+plogp+qed |
mumoinstruct:train:c050d524bc0ce891 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cc[nH]n1)NCCCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> O=C(Cc1cc[nH]n1)NCCCOc1ccccc1 </SMILES> | {"source_smiles": "O=C(Cc1cc[nH]n1)NCCCO", "properties": {"plogp": {"source": -1.71, "target": 0.38, "change": 2.09}, "qed": {"source": 0.54, "target": 0.74, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.87, "change": 0.32}, "mutagenicity": {"source": 0.07, ... | bbbp+plogp+qed | O=C(Cc1cc[nH]n1)NCCCO | O=C(Cc1cc[nH]n1)NCCCOc1ccccc1 | {
"plogp": {
"source": -1.71,
"target": 0.38,
"change": 2.09
},
"qed": {
"source": 0.54,
"target": 0.74,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.87,
"change": 0.32
},
"mutagenicity": {
... | 0 | train | seen | O=C(Cc1cc[nH]n1)NCCCOc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:5caaf14c60c4b083 | 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> Cc1[nH]c2c(c1C)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": -19.67, "change": 9.51}, "qed": {"source": 0.16, "target": 0.73, "change": 0.57}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -19.67,
"change": 9.51
},
"qed": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 1 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+plogp+qed |
mumoinstruct:train:a582868e17dffb37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 </SMILES> | {"source_smiles": "CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1", "properties": {"plogp": {"source": -0.1, "target": 1.63, "change": 1.73}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.12, "change": 0.12}, "bbbp": {"source": 0.55, "target": 0.88, "change": 0.33}, "mutagenicity": {"s... | bbbp+plogp+qed | CCCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | {
"plogp": {
"source": -0.1,
"target": 1.63,
"change": 1.73
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.12,
"change": 0.12
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenicity":... | 0 | train | seen | CCCc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:31689f87d43c0ee1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CC(O)C(NCC[NH+]=Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=S1(=O)CC(NCC[NH+]=Cc2ccccc2)C(Oc2ccccc2)C1 </SMILES> | {"source_smiles": "O=S1(=O)CC(O)C(NCC[NH+]=Cc2ccccc2)C1", "properties": {"plogp": {"source": -4.37, "target": -2.59, "change": 1.78}, "qed": {"source": 0.43, "target": 0.54, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.44, "target": 0.75, "change": 0.31}, "mutagenicity"... | bbbp+plogp+qed | O=S1(=O)CC(O)C(NCC[NH+]=Cc2ccccc2)C1 | O=S1(=O)CC(NCC[NH+]=Cc2ccccc2)C(Oc2ccccc2)C1 | {
"plogp": {
"source": -4.37,
"target": -2.59,
"change": 1.78
},
"qed": {
"source": 0.43,
"target": 0.54,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.44,
"target": 0.75,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | O=S1(=O)CC(NCC[NH+]=Cc2ccccc2)C(Oc2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:e0b08c8febab845c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1=NCCN1Cc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> c1cncc(CN2CCN=C2c2cccnc2)c1 </SMILES> | {"source_smiles": "NC1=NCCN1Cc1cccnc1", "properties": {"plogp": {"source": -0.73, "target": 0.38, "change": 1.11}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.87, "change": 0.24}, "mutagenicity": {"source": 0.11, "ta... | bbbp+plogp+qed | NC1=NCCN1Cc1cccnc1 | c1cncc(CN2CCN=C2c2cccnc2)c1 | {
"plogp": {
"source": -0.73,
"target": 0.38,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | c1cncc(CN2CCN=C2c2cccnc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:94d82b1e7449e6be | 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> COC(C)C(=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": 1.05, "change": 2.03}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.81, "change": 0.53}, "mutagenic... | bbbp+plogp+qed | CC(C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1)[NH+](C)C | COC(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | {
"plogp": {
"source": -0.98,
"target": 1.05,
"change": 2.03
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"mutagenicity": {
... | 4 | train | seen | COC(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fee81e015be3c6a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1cc[nH+]c(CN2CCCC([NH+](C)C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCNc1cc[nH+]c(CN2CCC3CCCCC3C2)c1 </SMILES> | {"source_smiles": "CCNc1cc[nH+]c(CN2CCCC([NH+](C)C)C2)c1", "properties": {"plogp": {"source": -3.85, "target": -0.71, "change": 3.14}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.12, "change": -0.02}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenici... | bbbp+plogp+qed | CCNc1cc[nH+]c(CN2CCCC([NH+](C)C)C2)c1 | CCNc1cc[nH+]c(CN2CCC3CCCCC3C2)c1 | {
"plogp": {
"source": -3.85,
"target": -0.71,
"change": 3.14
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.12,
"change": -0.02
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutageni... | 2 | train | seen | CCNc1cc[nH+]c(CN2CCC3CCCCC3C2)c1 | bbbp+plogp+qed |
mumoinstruct:train:30f24be56562bd9d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CN(CCOc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.52, "change": 2.03}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.17, "change": 0.1}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenicit... | bbbp+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCOc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.52,
"change": 2.03
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.17,
"change": 0.1
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | CC1CN(CCOc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:96c0af79008eff29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N)nc(CC2CNCC2NCCCO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 </SMILES> | {"source_smiles": "Cc1cc(N)nc(CC2CNCC2NCCCO)c1", "properties": {"plogp": {"source": -2.15, "target": -0.17, "change": 1.98}, "qed": {"source": 0.55, "target": 0.68, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cc1cc(N)nc(CC2CNCC2NCCCO)c1 | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | {
"plogp": {
"source": -2.15,
"target": -0.17,
"change": 1.98
},
"qed": {
"source": 0.55,
"target": 0.68,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenic... | 1 | train | seen | Cc1cc(N)nc(CC2CNCC2NCCCc2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:67634f04c8e4755f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CNCc2ccc(O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CNCc2ccc(O)cc2)cc1", "properties": {"plogp": {"source": 0.93, "target": 1.95, "change": 1.02}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.04, "change": 0.03}, "bbbp": {"source": 0.37, "target": 0.73, "change": 0.36}, "mutagenicity": {... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(CNCc2ccc(O)cc2)cc1 | CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1 | {
"plogp": {
"source": 0.93,
"target": 1.95,
"change": 1.02
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.04,
"change": 0.03
},
"bbbp": {
"source": 0.37,
"target": 0.73,
"change": 0.36
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:e1b9de98ea78bfb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.59, "target": 1.82, "change": 1.23}, "qed": {"source": 0.49, "target": 0.68, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.96, "change": 0.76}, "bbbp": {"source": 0.41, "target": 0.64, "chang... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.59,
"target": 1.82,
"change": 1.23
},
"qed": {
"source": 0.49,
"target": 0.68,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.96,
"change": 0.76
},
"bbbp": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:98c242d80340d5a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CCC[NH+](C)C)C2)c(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CC3CC3)C2)c(O)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CCC[NH+](C)C)C2)c(O)c1", "properties": {"plogp": {"source": -2.54, "target": -0.36, "change": 2.18}, "qed": {"source": 0.79, "target": 0.93, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.12, "target": 0.76, "change": 0.64}... | bbbp+plogp+qed | Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CCC[NH+](C)C)C2)c(O)c1 | Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CC3CC3)C2)c(O)c1 | {
"plogp": {
"source": -2.54,
"target": -0.36,
"change": 2.18
},
"qed": {
"source": 0.79,
"target": 0.93,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.12,
"target": 0.76,
"change": 0.64
},
"mutagenicity... | 0 | train | seen | Cc1ccc(C(=O)N2CCCC(c3[nH+]ccn3CC3CC3)C2)c(O)c1 | bbbp+plogp+qed |
mumoinstruct:train:7be4d804bb4a9d05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.76, "target": 1.94, "change": 1.18}, "qed": {"source": 0.8, "target": 0.91, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.03, "change": 0.03}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.76,
"target": 1.94,
"change": 1.18
},
"qed": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.03,
"change": 0.03
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": ... | 1 | train | seen | COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d310d0a122d0beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.6, "target": 0.69, "change": 2.29}, "qed": {"source": 0.74, "target": 0.9, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.89, "change": 0.23}, ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.6,
"target": 0.69,
"change": 2.29
},
"qed": {
"source": 0.74,
"target": 0.9,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:0d2f322d024ac81d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[S+]([O-])CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCSCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O </SMILES> | {"source_smiles": "CC[S+]([O-])CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O", "properties": {"plogp": {"source": -3.77, "target": -2.14, "change": 1.63}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.67, "change": 0.38}, "mutageni... | bbbp+plogp+qed | CC[S+]([O-])CC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | CCSCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | {
"plogp": {
"source": -3.77,
"target": -2.14,
"change": 1.63
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenicity": {
... | 1 | train | seen | CCSCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | bbbp+plogp+qed |
mumoinstruct:train:f6340ea807e5dd5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCO)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> O=S(=O)(NCCc1ccccc1)c1ccccc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCO)c1ccccc1", "properties": {"plogp": {"source": 0.12, "target": 1.93, "change": 1.81}, "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": 0.87, "change": 0.22}, "mutagenicity": {"source": 0.09, "... | bbbp+plogp+qed | O=S(=O)(NCCO)c1ccccc1 | O=S(=O)(NCCc1ccccc1)c1ccccc1 | {
"plogp": {
"source": 0.12,
"target": 1.93,
"change": 1.81
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | O=S(=O)(NCCc1ccccc1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2f00f6cc9266395f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(C=Cc1ccc(O)c(O)c1)NCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=S(=O)(C=Cc1ccc(Cl)cc1)NCc1ccccc1 </SMILES> | {"source_smiles": "O=S(=O)(C=Cc1ccc(O)c(O)c1)NCc1ccccc1", "properties": {"plogp": {"source": 1.05, "target": 2.21, "change": 1.16}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.88, "change": 0.47}, "mutagenicity": {"... | bbbp+plogp+qed | O=S(=O)(C=Cc1ccc(O)c(O)c1)NCc1ccccc1 | O=S(=O)(C=Cc1ccc(Cl)cc1)NCc1ccccc1 | {
"plogp": {
"source": 1.05,
"target": 2.21,
"change": 1.16
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.88,
"change": 0.47
},
"mutagenicity": {
... | 2 | train | seen | O=S(=O)(C=Cc1ccc(Cl)cc1)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d61be760133df875 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.9, "change": 1.27}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.83, "... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.9,
"change": 1.27
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.83,
"change": 0.29
},
"mutagenicity... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:9a6b16a32f0ea608 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(C(C)c2ccc(C(=O)[O-])o2)C(=O)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CCN1CCN(C(C)c2ccc(C(=O)Nc3cccc(C)c3)o2)C(=O)C1=O </SMILES> | {"source_smiles": "CCN1CCN(C(C)c2ccc(C(=O)[O-])o2)C(=O)C1=O", "properties": {"plogp": {"source": -2.62, "target": 0.42, "change": 3.04}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.88, "change": 0.23}, "mutagenicity... | bbbp+plogp+qed | CCN1CCN(C(C)c2ccc(C(=O)[O-])o2)C(=O)C1=O | CCN1CCN(C(C)c2ccc(C(=O)Nc3cccc(C)c3)o2)C(=O)C1=O | {
"plogp": {
"source": -2.62,
"target": 0.42,
"change": 3.04
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | CCN1CCN(C(C)c2ccc(C(=O)Nc3cccc(C)c3)o2)C(=O)C1=O | bbbp+plogp+qed |
mumoinstruct:train:38cc74ad9be066b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.34, "change": 1.54}, "qed": {"source": 0.29, "target": 0.46, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.73, "change": 0.57}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.... | bbbp+plogp+qed | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.34,
"change": 1.54
},
"qed": {
"source": 0.29,
"target": 0.46,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity... | 4 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b66609d8330fc76b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl </SMILES> | {"source_smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -1.18, "target": 0.63, "change": 1.81}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.91, "change": 0.34}, "mutageni... | bbbp+plogp+qed | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1 | CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl | {
"plogp": {
"source": -1.18,
"target": 0.63,
"change": 1.81
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl | 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(C)(C)C(=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": 2.28, "change": 3.26}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "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(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | {
"plogp": {
"source": -0.98,
"target": 2.28,
"change": 3.26
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.77,
"change": 0.49
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:684a333a2a1871d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)Nc2c[nH]nc2-c2ccccn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(Nc1c[nH]nc1-c1ccccn1)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)Nc2c[nH]nc2-c2ccccn2)C1", "properties": {"plogp": {"source": -2.63, "target": 0.8, "change": 3.43}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.94, "change": 0.44}, "mutageni... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)Nc2c[nH]nc2-c2ccccn2)C1 | O=C(Nc1c[nH]nc1-c1ccccn1)NC1CCCC1 | {
"plogp": {
"source": -2.63,
"target": 0.8,
"change": 3.43
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.94,
"change": 0.44
},
"mutagenicity": ... | 2 | train | seen | O=C(Nc1c[nH]nc1-c1ccccn1)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:371901b5adb7e4ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(F)cc(F)c2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.75, "change": 1.07}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.73, "change": 0.34}, "mutage... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(F)cc(F)c2)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.75,
"change": 1.07
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2cc(F)cc(F)c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:3218c3424579173c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CN2C)c1ccco1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC1CCCC(C(CNC(=O)c2ccc3c(c2)NC(=O)CN3C)c2ccco2)C1 </SMILES> | {"source_smiles": "CC[NH+](CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CN2C)c1ccco1", "properties": {"plogp": {"source": -1.79, "target": 0.43, "change": 2.22}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "muta... | bbbp+plogp+qed | CC[NH+](CC)C(CNC(=O)c1ccc2c(c1)NC(=O)CN2C)c1ccco1 | CC1CCCC(C(CNC(=O)c2ccc3c(c2)NC(=O)CN3C)c2ccco2)C1 | {
"plogp": {
"source": -1.79,
"target": 0.43,
"change": 2.22
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | CC1CCCC(C(CNC(=O)c2ccc3c(c2)NC(=O)CN3C)c2ccco2)C1 | bbbp+plogp+qed |
mumoinstruct:train:5e5e645e34a47c5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1", "properties": {"plogp": {"source": 0.1, "target": 1.29, "change": 1.19}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.81, "change": 0.42},... | bbbp+plogp+qed | O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 | O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.1,
"target": 1.29,
"change": 1.19
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.81,
"change": 0.42
},
"mutagenicity": {
... | 1 | train | seen | O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:5c12b012c76bf93e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC1CCCCN1c1ncnc(NC2CCCC2)c1N </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1", "properties": {"plogp": {"source": -2.13, "target": 0.9, "change": 3.03}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0.35}, "mutagenicity":... | bbbp+plogp+qed | CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1 | CCC1CCCCN1c1ncnc(NC2CCCC2)c1N | {
"plogp": {
"source": -2.13,
"target": 0.9,
"change": 3.03
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenici... | 1 | train | seen | CCC1CCCCN1c1ncnc(NC2CCCC2)c1N | bbbp+plogp+qed |
mumoinstruct:train:da18332a04ddc2d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)c(Cl)c3)o2)S1 </SMILES> | {"source_smiles": "O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1", "properties": {"plogp": {"source": 1.0, "target": 2.05, "change": 1.05}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.39, "target": 0.96, "change": 0.57}, "mutageni... | bbbp+plogp+qed | O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)c(C(=O)O)c3)o2)S1 | O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)c(Cl)c3)o2)S1 | {
"plogp": {
"source": 1,
"target": 2.05,
"change": 1.05
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.39,
"target": 0.96,
"change": 0.57
},
"mutagenicity": {
"s... | 5 | train | seen | O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)c(Cl)c3)o2)S1 | bbbp+plogp+qed |
mumoinstruct:train:e7cbea5d763a7925 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cn1c(N2CCC(O)C2)nc2cc(C(N)=O)ccc21 </SMILES> | {"source_smiles": "Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21", "properties": {"plogp": {"source": -2.47, "target": -1.02, "change": 1.45}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.32, "target": 0.85, "change": 0.53}, "m... | bbbp+plogp+qed | Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CC[NH2+]CC3)ccc21 | Cn1c(N2CCC(O)C2)nc2cc(C(N)=O)ccc21 | {
"plogp": {
"source": -2.47,
"target": -1.02,
"change": 1.45
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"mutagenicity... | 1 | train | seen | Cn1c(N2CCC(O)C2)nc2cc(C(N)=O)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:677fd94e4642c2a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCC(F)(F)F </SMILES> | {"source_smiles": "O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1", "properties": {"plogp": {"source": -5.98, "target": -4.65, "change": 1.33}, "qed": {"source": 0.56, "target": 0.7, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.4, "target": 0.73, "change": 0.33}, "muta... | bbbp+plogp+qed | O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCc1nc[nH]n1 | O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCC(F)(F)F | {
"plogp": {
"source": -5.98,
"target": -4.65,
"change": 1.33
},
"qed": {
"source": 0.56,
"target": 0.7,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"mutagenicity"... | 0 | train | seen | O=C([O-])C1Cc2[nH]c[nH+]c2CN1C(=O)NCC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:e25b77ac0f7aa55c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1", "properties": {"plogp": {"source": -3.0, "target": 0.81, "change": 3.81}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.48, "target": 0.09, "change": -0.39}, "bbbp": {"source": 0.46, "target": 0.88, "change": 0.42}... | bbbp+plogp+qed | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1 | CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -3,
"target": 0.81,
"change": 3.81
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.48,
"target": 0.09,
"change": -0.39
},
"bbbp": {
"source": 0.46,
"target": 0.88,
"change": 0.42
},
"mutagenicity... | 0 | train | seen | CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9963870814487e7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1", "properties": {"plogp": {"source": 0.43, "target": 1.97, "change": 1.54}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.29}, "mutageni... | bbbp+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | {
"plogp": {
"source": 0.43,
"target": 1.97,
"change": 1.54
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | CC(C)(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:123531cf6285100c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.41, "change": 2.02}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target"... | bbbp+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.41,
"change": 2.02
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccs5)CC4)cccc3[nH]2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:f95d19e967039d9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(=O)c1ccccc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(NC(=O)C(=O)c1ccccc1)C(=O)Nc1ccccc1 </SMILES> | {"source_smiles": "CC(NC(=O)C(=O)c1ccccc1)C(=O)[O-]", "properties": {"plogp": {"source": -1.94, "target": 0.95, "change": 2.89}, "qed": {"source": 0.53, "target": 0.65, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.91, "change": 0.39}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(NC(=O)C(=O)c1ccccc1)C(=O)[O-] | CC(NC(=O)C(=O)c1ccccc1)C(=O)Nc1ccccc1 | {
"plogp": {
"source": -1.94,
"target": 0.95,
"change": 2.89
},
"qed": {
"source": 0.53,
"target": 0.65,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicity": {
... | 2 | train | seen | CC(NC(=O)C(=O)c1ccccc1)C(=O)Nc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:2ae605af988745e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]=C(NCC1C[NH+](C)CCN1C)NC1CC(C)N(c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC[NH+]=C(NCC1CC1)NC1CC(C)N(c2ccccc2)C1 </SMILES> | {"source_smiles": "CC[NH+]=C(NCC1C[NH+](C)CCN1C)NC1CC(C)N(c2ccccc2)C1", "properties": {"plogp": {"source": -5.41, "target": -2.08, "change": 3.33}, "qed": {"source": 0.36, "target": 0.55, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.34, "target": 0.9, "change": 0.56}, ... | bbbp+plogp+qed | CC[NH+]=C(NCC1C[NH+](C)CCN1C)NC1CC(C)N(c2ccccc2)C1 | CC[NH+]=C(NCC1CC1)NC1CC(C)N(c2ccccc2)C1 | {
"plogp": {
"source": -5.41,
"target": -2.08,
"change": 3.33
},
"qed": {
"source": 0.36,
"target": 0.55,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"mutagenicity... | 1 | train | seen | CC[NH+]=C(NCC1CC1)NC1CC(C)N(c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:3b6b0541203751f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnccn1 </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1", "properties": {"plogp": {"source": -0.31, "target": 1.24, "change": 1.55}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, "mut... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cnccn1 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnccn1 | {
"plogp": {
"source": -0.31,
"target": 1.24,
"change": 1.55
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnccn1 | bbbp+plogp+qed |
mumoinstruct:train:e021088466d2be4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1", "properties": {"plogp": {"source": -1.15, "target": 1.6, "change": 2.75}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.98, "change": 0.47... | bbbp+plogp+qed | CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1 | O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1 | {
"plogp": {
"source": -1.15,
"target": 1.6,
"change": 2.75
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenicity"... | 2 | train | seen | O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:804f70fce775a389 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]C(C)C(O)c1c[nH]nc1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCC(C)C(O)c1c[nH]nc1-c1ccccc1 </SMILES> | {"source_smiles": "CC[NH2+]C(C)C(O)c1c[nH]nc1-c1ccccc1", "properties": {"plogp": {"source": -2.21, "target": 0.37, "change": 2.58}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.74, "change": 0.6}, "mutagenicity": {"s... | bbbp+plogp+qed | CC[NH2+]C(C)C(O)c1c[nH]nc1-c1ccccc1 | CCC(C)C(O)c1c[nH]nc1-c1ccccc1 | {
"plogp": {
"source": -2.21,
"target": 0.37,
"change": 2.58
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.74,
"change": 0.6
},
"mutagenicity": {
... | 1 | train | seen | CCC(C)C(O)c1c[nH]nc1-c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:e566cf3b41c47a89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.16, "change": 1.43}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutage... | bbbp+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.16,
"change": 1.43
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:1b8bf88a8593b6af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (pena... | <SMILES> C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.27, "change": 9.54}, "qed": {"source": 0.26, "target": 0.49, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.... | bbbp+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.27,
"change": 9.54
},
"qed": {
"source": 0.26,
"target": 0.49,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagen... | 2 | train | seen | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+plogp+qed |
mumoinstruct:train:a560def6f4bd2189 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)cc3O)o2)S1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1NC(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)S1 </SMILES> | {"source_smiles": "O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)cc3O)o2)S1", "properties": {"plogp": {"source": 0.87, "target": 2.08, "change": 1.21}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | O=C1NC(=O)C(=Cc2ccc(-c3ccc(O)cc3O)o2)S1 | O=C1NC(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)S1 | {
"plogp": {
"source": 0.87,
"target": 2.08,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 0 | train | seen | O=C1NC(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)S1 | bbbp+plogp+qed |
mumoinstruct:train:972abfb06cc6482d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCC1(NC(=O)NC2CCC([NH+](C)C)C2)CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COCCC1(NC(=O)NC2CCCC2)CCCC1 </SMILES> | {"source_smiles": "COCCC1(NC(=O)NC2CCC([NH+](C)C)C2)CCCC1", "properties": {"plogp": {"source": -2.64, "target": 0.94, "change": 3.58}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.79, "target": 1.0, "change": 0.21}, "mutagenicity": ... | bbbp+plogp+qed | COCCC1(NC(=O)NC2CCC([NH+](C)C)C2)CCCC1 | COCCC1(NC(=O)NC2CCCC2)CCCC1 | {
"plogp": {
"source": -2.64,
"target": 0.94,
"change": 3.58
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.79,
"target": 1,
"change": 0.21
},
"mutagenicity": {
"... | 5 | train | seen | COCCC1(NC(=O)NC2CCCC2)CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:6a1cc326b4c2d2d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1C=CC(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C1CSc2ccc(NC(=O)C3CCCC3)cc2N1 </SMILES> | {"source_smiles": "[NH3+]C1C=CC(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1", "properties": {"plogp": {"source": -2.18, "target": 1.5, "change": 3.68}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicit... | bbbp+plogp+qed | [NH3+]C1C=CC(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1 | O=C1CSc2ccc(NC(=O)C3CCCC3)cc2N1 | {
"plogp": {
"source": -2.18,
"target": 1.5,
"change": 3.68
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity": {
... | 0 | train | seen | O=C1CSc2ccc(NC(=O)C3CCCC3)cc2N1 | bbbp+plogp+qed |
mumoinstruct:train:5e5bd621de52e9b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC1CCCN1C(=O)CNC1CC2CC(O)CC2C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> N#CC1CCCN1C(=O)CNC1Cc2ccccc2C1 </SMILES> | {"source_smiles": "N#CC1CCCN1C(=O)CNC1CC2CC(O)CC2C1", "properties": {"plogp": {"source": -2.02, "target": -0.44, "change": 1.58}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.06, "change": 0.06}, "bbbp": {"source": 0.76, "target": 0.99, "change": 0.23}, "mutagenicity": {"s... | bbbp+plogp+qed | N#CC1CCCN1C(=O)CNC1CC2CC(O)CC2C1 | N#CC1CCCN1C(=O)CNC1Cc2ccccc2C1 | {
"plogp": {
"source": -2.02,
"target": -0.44,
"change": 1.58
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.06,
"change": 0.06
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenicity"... | 4 | train | seen | N#CC1CCCN1C(=O)CNC1Cc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:af85fb4bad4b09c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1", "properties": {"plogp": {"source": -0.23, "target": 2.09, "change": 2.32}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.96, "change": 0.25}, "mut... | bbbp+plogp+qed | CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1 | CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 2.09,
"change": 2.32
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicity": {
... | 0 | train | seen | CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:049f803ab7999285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": 0.69, "change": 2.73}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.89, "change": 0.36}, "mutage... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": 0.69,
"change": 2.73
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.89,
"change": 0.36
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:143b3fea2e9651e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccs1 </SMILES> | {"source_smiles": "CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1", "properties": {"plogp": {"source": -0.87, "target": 0.5, "change": 1.37}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.87, "change": 0.24}, "mutagenicit... | bbbp+plogp+qed | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cn2ncsc2n1 | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccs1 | {
"plogp": {
"source": -0.87,
"target": 0.5,
"change": 1.37
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | CC(Nc1nccc(N2C(=O)OCC2C(C)C)n1)c1cccs1 | bbbp+plogp+qed |
mumoinstruct:train:db83d7210825888c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4", "properties": {"plogp": {"source": -28.22, "target": -26.45, "change": 1.77}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.9, "change": 0.86}, "bbbp": {"source":... | bbbp+plogp+qed | COc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2C)C5O4 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.22,
"target": -26.45,
"change": 1.77
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.9,
"change": 0.86
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenic... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | bbbp+plogp+qed |
mumoinstruct:train:8d0697add6673232 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.36, "target": 0.7, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.49, "target": 0.96, "chang... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.36,
"target": 0.7,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:1440d2c74977f0b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.06, "change": 1.19}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.26, "target": 0.79, "c... | bbbp+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 2.06,
"change": 1.19
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:ed79eb4e47ba08b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+](CCNC(=O)C(=O)Nc2ccc3ncccc3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCCC1CCCCC1)C(=O)Nc1ccc2ncccc2c1 </SMILES> | {"source_smiles": "CC1CCC[NH+](CCNC(=O)C(=O)Nc2ccc3ncccc3c2)C1", "properties": {"plogp": {"source": -2.23, "target": 1.92, "change": 4.15}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+plogp+qed | CC1CCC[NH+](CCNC(=O)C(=O)Nc2ccc3ncccc3c2)C1 | O=C(NCCC1CCCCC1)C(=O)Nc1ccc2ncccc2c1 | {
"plogp": {
"source": -2.23,
"target": 1.92,
"change": 4.15
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCCC1CCCCC1)C(=O)Nc1ccc2ncccc2c1 | bbbp+plogp+qed |
mumoinstruct:train:b5638f99448087f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O </SMILES> | {"source_smiles": "CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O", "properties": {"plogp": {"source": 0.46, "target": 1.49, "change": 1.03}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.91, "change"... | bbbp+plogp+qed | CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C1=O | CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O | {
"plogp": {
"source": 0.46,
"target": 1.49,
"change": 1.03
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2c(C)cc(C)cc2Cl)C1=O | bbbp+plogp+qed |
mumoinstruct:train:44709e1cd561c5da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1(N)CCC([NH+](C)C2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CCOC(=O)C1(N)CCC([NH+](c2ccc(C)cc2)C2CCCC2)C1 </SMILES> | {"source_smiles": "CCOC(=O)C1(N)CCC([NH+](C)C2CCCC2)C1", "properties": {"plogp": {"source": -3.54, "target": -1.87, "change": 1.67}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.8, "change": 0.3}, "mutagenicity": {"sou... | bbbp+plogp+qed | CCOC(=O)C1(N)CCC([NH+](C)C2CCCC2)C1 | CCOC(=O)C1(N)CCC([NH+](c2ccc(C)cc2)C2CCCC2)C1 | {
"plogp": {
"source": -3.54,
"target": -1.87,
"change": 1.67
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"mutagenicity": {
"... | 5 | train | seen | CCOC(=O)C1(N)CCC([NH+](c2ccc(C)cc2)C2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:7fe22a4351b48b21 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccccc1NC(=O)C(=O)NC1CC[NH+](CC2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCc1ccccc1NC(=O)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "CCc1ccccc1NC(=O)C(=O)NC1CC[NH+](CC2CCCC2)C1", "properties": {"plogp": {"source": -1.82, "target": 1.48, "change": 3.3}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicit... | bbbp+plogp+qed | CCc1ccccc1NC(=O)C(=O)NC1CC[NH+](CC2CCCC2)C1 | CCc1ccccc1NC(=O)C(=O)NC1CCCC1 | {
"plogp": {
"source": -1.82,
"target": 1.48,
"change": 3.3
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccccc1NC(=O)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:44a959e55ea023d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(C(C)(O)CNC(=O)NCC(C)C)c(C)o1 </SMILES> | {"source_smiles": "Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1", "properties": {"plogp": {"source": -2.72, "target": -0.25, "change": 2.47}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.9, "change": 0.67}, "mutagen... | bbbp+plogp+qed | Cc1cc(C(C)(O)CNC(=O)NCC(C)(C)[NH+](C)C)c(C)o1 | Cc1cc(C(C)(O)CNC(=O)NCC(C)C)c(C)o1 | {
"plogp": {
"source": -2.72,
"target": -0.25,
"change": 2.47
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.9,
"change": 0.67
},
"mutagenicity": {
... | 2 | train | seen | Cc1cc(C(C)(O)CNC(=O)NCC(C)C)c(C)o1 | bbbp+plogp+qed |
mumoinstruct:train:924d71e3e923975c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "C[NH+](C)CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1", "properties": {"plogp": {"source": -5.27, "target": -2.9, "change": 2.37}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.81, "change": 0.62}, "mutagen... | bbbp+plogp+qed | C[NH+](C)CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1 | CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1 | {
"plogp": {
"source": -5.27,
"target": -2.9,
"change": 2.37
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.81,
"change": 0.62
},
"mutagenicity"... | 2 | train | seen | CCN1C(N)=[NH+]CC1(C)c1cc(F)cc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:3ca6071f9150352d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1", "properties": {"plogp": {"source": -9.86, "target": -6.31, "change": 3.55}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.76, "change": 0.56}, "mutage... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CC[NH+](C(C)C)C1 | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | {
"plogp": {
"source": -9.86,
"target": -6.31,
"change": 3.55
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.76,
"change": 0.56
},
"mutagenicity"... | 2 | train | seen | CC1CCC(C[NH2+]C(C)CC2CCCCC[NH2+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:112f01dfd76dfbaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 </SMILES> | {"source_smiles": "CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1", "properties": {"plogp": {"source": -8.42, "target": -6.88, "change": 1.54}, "qed": {"source": 0.58, "target": 0.72, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.26, "target": 0.67, "change": 0.41}, "mutagenicity":... | bbbp+plogp+qed | CC(CC1CCCCC[NH2+]1)[NH2+]CC(O)C1CC1 | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | {
"plogp": {
"source": -8.42,
"target": -6.88,
"change": 1.54
},
"qed": {
"source": 0.58,
"target": 0.72,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.26,
"target": 0.67,
"change": 0.41
},
"mutagenicity... | 2 | train | seen | CC(CC1CCCCC[NH2+]1)[NH2+]CC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:7f8d8b29c3db6bc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nsc(NC(=O)C2C=CC([NH3+])C2)c1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1nsc(NC(=O)C2C=CC(c3cccc(Br)c3)C2)c1C(=O)[O-] </SMILES> | {"source_smiles": "Cc1nsc(NC(=O)C2C=CC([NH3+])C2)c1C(=O)[O-]", "properties": {"plogp": {"source": -4.46, "target": -0.72, "change": 3.74}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.19, "target": 0.79, "change": 0.6}, "mutagenicit... | bbbp+plogp+qed | Cc1nsc(NC(=O)C2C=CC([NH3+])C2)c1C(=O)[O-] | Cc1nsc(NC(=O)C2C=CC(c3cccc(Br)c3)C2)c1C(=O)[O-] | {
"plogp": {
"source": -4.46,
"target": -0.72,
"change": 3.74
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.19,
"target": 0.79,
"change": 0.6
},
"mutagenicity": {
... | 4 | train | seen | Cc1nsc(NC(=O)C2C=CC(c3cccc(Br)c3)C2)c1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:82443d3f0239ea8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1", "properties": {"plogp": {"source": -2.36, "target": -0.26, "change": 2.1}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.01, "change": -0.03}, "bbbp": {"source": 0.49, "target": 0.97, "change": 0.48}, "mutag... | bbbp+plogp+qed | CC[NH+]1CCN(CC2(O)CCCN(CCCc3ccccc3)C2=O)CC1 | O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 | {
"plogp": {
"source": -2.36,
"target": -0.26,
"change": 2.1
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.01,
"change": -0.03
},
"bbbp": {
"source": 0.49,
"target": 0.97,
"change": 0.48
},
"mutagenic... | 5 | train | seen | O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:9d607aa32e0d5a01 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1", "properties": {"plogp": {"source": 0.45, "target": 1.67, "change": 1.22}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.84, "change": 0.49}, "mut... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 | NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl | {
"plogp": {
"source": 0.45,
"target": 1.67,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.84,
"change": 0.49
},
"mutagenicity": {
... | 5 | train | seen | NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1Cl | bbbp+plogp+qed |
mumoinstruct:train:d8a8aef9410e4d57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 </SMILES> | {"source_smiles": "CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1", "properties": {"plogp": {"source": 0.45, "target": 2.29, "change": 1.84}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25}, "mutagen... | bbbp+plogp+qed | CC[NH+](CC)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | {
"plogp": {
"source": 0.45,
"target": 2.29,
"change": 1.84
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1 | bbbp+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.