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:5f01175aa7926d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.52, "target": 1.93, "change": 1.41}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.22}, "mutagen... | drd2+plogp+qed | COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.52,
"target": 1.93,
"change": 1.41
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | drd2+plogp+qed |
mumoinstruct:train:df808219a2e2ad13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2CCl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2ccccc2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2CCl)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.46, "change": 1.01}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.29, "target": 0.99, "change": 0.7}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.8... | drd2+plogp+qed | CN1CC=C(c2ccccc2CCl)CC1 | CN1CC=C(c2ccccc2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.46,
"change": 1.01
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0.29,
"target": 0.99,
"change": 0.7
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 5 | train | seen | CN1CC=C(c2ccccc2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:38e3be1c9826a1f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> c1cc(CN2CCC(Nc3cccc4cnccc34)C2)cc(C2CC2)c1 </SMILES> | {"source_smiles": "O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1", "properties": {"plogp": {"source": 0.96, "target": 2.3, "change": 1.34}, "qed": {"source": 0.6, "target": 0.72, "change": 0.12}, "drd2": {"source": 0.16, "target": 0.95, "change": 0.79}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mu... | drd2+plogp+qed | O=C(COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)N1CCOCC1 | c1cc(CN2CCC(Nc3cccc4cnccc34)C2)cc(C2CC2)c1 | {
"plogp": {
"source": 0.96,
"target": 2.3,
"change": 1.34
},
"qed": {
"source": 0.6,
"target": 0.72,
"change": 0.12
},
"drd2": {
"source": 0.16,
"target": 0.95,
"change": 0.79
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity"... | 1 | train | seen | c1cc(CN2CCC(Nc3cccc4cnccc34)C2)cc(C2CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:0ee9079d9447e748 | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)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": 1.06, "change": 1.43}, "qed": {"source": 0.42, "target": 0.56, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.54, "target": 0.86, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 1.06,
"change": 1.43
},
"qed": {
"source": 0.42,
"target": 0.56,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:a80e37f10fe50017 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 </SMILES> | {"source_smiles": "Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12", "properties": {"plogp": {"source": 0.17, "target": 1.62, "change": 1.45}, "qed": {"source": 0.61, "target": 0.74, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.25, "change": 0.2}, "bbbp": {"source": 0.94, "target": 1.0, "change": 0.06}, "mutagen... | drd2+plogp+qed | Fc1ccc2c(c1)nc(N1CCN(Cc3nnc[nH]3)CC1)c1cccn12 | CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | {
"plogp": {
"source": 0.17,
"target": 1.62,
"change": 1.45
},
"qed": {
"source": 0.61,
"target": 0.74,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.25,
"change": 0.2
},
"bbbp": {
"source": 0.94,
"target": 1,
"change": 0.06
},
"mutagenicity": ... | 5 | train | seen | CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:81e1c4f17474ef56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)NN=C1CC2(CCN(C)CC2)OC1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)NN=C1CC2(CCN(C)CC2)OC1C", "properties": {"plogp": {"source": -1.97, "target": -0.66, "change": 1.31}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"... | drd2+plogp+qed | COC(=O)NN=C1CC2(CCN(C)CC2)OC1C | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | {
"plogp": {
"source": -1.97,
"target": -0.66,
"change": 1.31
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutageni... | 0 | train | seen | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:2a25948eb94deb6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2", "properties": {"plogp": {"source": -1.97, "target": 0.54, "change": 2.51}, "qed": {"source": 0.67, "target": 0.89, "change": 0.22}, "drd2": {"source": 0.11, "target": 0.96, "change": 0.85}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 | {
"plogp": {
"source": -1.97,
"target": 0.54,
"change": 2.51
},
"qed": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"drd2": {
"source": 0.11,
"target": 0.96,
"change": 0.85
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 1 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 | drd2+plogp+qed |
mumoinstruct:train:d52c17b1a8531e84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 0.33, "target": 1.6, "change": 1.27}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.66, "target": 0.9, "change": 0.24}, "mutagen... | drd2+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.33,
"target": 1.6,
"change": 1.27
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.66,
"target": 0.9,
"change": 0.24
},
"mutagenicity":... | 4 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:513f799feb4bd295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -18.82, "change": 5.74}, "qed": {"source": 0.32, "target": 0.58, "change": 0.26}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -18.82,
"change": 5.74
},
"qed": {
"source": 0.32,
"target": 0.58,
"change": 0.26
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.85,
"target": 0.95,
"change": 0.1
},
"mutageni... | 0 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:1ae130a8781cb665 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.22, "change": 1.43}, "qed": {"source": 0.22, "target": 0.79, "change": 0.57}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.95, "target": 0.99, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.79,
"target": 2.22,
"change": 1.43
},
"qed": {
"source": 0.22,
"target": 0.79,
"change": 0.57
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bd1a49ce42687618 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1", "properties": {"plogp": {"source": -0.34, "target": 0.89, "change": 1.23}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28... | drd2+plogp+qed | NS(=O)(=O)c1ccc(CN2CCN(CC(=O)NN=Cc3cc(F)ccc3O)CC2)cc1 | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | {
"plogp": {
"source": -0.34,
"target": 0.89,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 1 | train | seen | O=C(CN1CCN(Cc2ccc(F)cc2)CC1)NN=Cc1cc(F)ccc1O | drd2+plogp+qed |
mumoinstruct:train:f79be5266fc6f8d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Fc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.91, "change": 11.98}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.05, "target": 0.43, "change": 0.38}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, ... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Fc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 1.91,
"change": 11.98
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.05,
"target": 0.43,
"change": 0.38
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenic... | 0 | train | seen | Fc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:cc56920bf6cb3dff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1", "properties": {"plogp": {"source": 0.74, "target": 1.95, "change": 1.21}, "qed": {"source": 0.44, "target": 0.56, "change": 0.12}, "drd2": {"source": 0.43, "target": 0.68, "change": 0.25}, "bbbp": {"source": 0.85, "target": 0.97, "chang... | drd2+plogp+qed | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)CC1 | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 0.74,
"target": 1.95,
"change": 1.21
},
"qed": {
"source": 0.44,
"target": 0.56,
"change": 0.12
},
"drd2": {
"source": 0.43,
"target": 0.68,
"change": 0.25
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicit... | 2 | train | seen | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:aa6e1d68bbd596f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 </SMILES> | {"source_smiles": "C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1", "properties": {"plogp": {"source": 1.63, "target": 2.91, "change": 1.28}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.92, "target": 0.91, "change": -0.01}, "mutage... | drd2+plogp+qed | C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 | {
"plogp": {
"source": 1.63,
"target": 2.91,
"change": 1.28
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.92,
"target": 0.91,
"change": -0.01
},
"mutagenici... | 0 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8c475f3a36f4277a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> FC(F)(F)c1cccc(N2CCN(CCc3ccccc3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O", "properties": {"plogp": {"source": 1.11, "target": 2.8, "change": 1.69}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.47, "target": 0.92, "change": 0.45}, "bbbp": {"source": 0.88, "target": 0.99, "change": 0.1... | drd2+plogp+qed | O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O | FC(F)(F)c1cccc(N2CCN(CCc3ccccc3)CC2)c1 | {
"plogp": {
"source": 1.11,
"target": 2.8,
"change": 1.69
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.47,
"target": 0.92,
"change": 0.45
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenicity... | 2 | train | seen | FC(F)(F)c1cccc(N2CCN(CCc3ccccc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:c62b404acba1294f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.06, "change": 2.91}, "qed": {"source": 0.27, "target": 0.49, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.06,
"change": 2.91
},
"qed": {
"source": 0.27,
"target": 0.49,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:99b4c71b8fc4a69f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21", "properties": {"plogp": {"source": -0.32, "target": 1.13, "change": 1.45}, "qed": {"source": 0.45, "target": 0.57, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.62, "change": 0.4}, "bbbp": {"source": 0.86, "target": 0.97, "cha... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21 | {
"plogp": {
"source": -0.32,
"target": 1.13,
"change": 1.45
},
"qed": {
"source": 0.45,
"target": 0.57,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.62,
"change": 0.4
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenicit... | 2 | train | seen | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Cl)c(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:7e224633d3e44493 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.16, "target": 2.17, "change": 1.01}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.85, "change": 0.83}, "bbbp": {"source": 0.71, "target": 0.89, "change": 0.18}, ... | drd2+plogp+qed | O=[N+]([O-])c1ccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)cc1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.16,
"target": 2.17,
"change": 1.01
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.85,
"change": 0.83
},
"bbbp": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"mutagenicit... | 5 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:3013e53733a8e5ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -19.6, "change": 2.08}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.76, "target": 0.8, "cha... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -19.6,
"change": 2.08
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.76,
"target": 0.8,
"change": 0.04
},
"mutagenici... | 4 | train | seen | O=C(Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:706ac67febe14fc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.58, "change": 1.66}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.26, "target": 0.98, "change": 0.72}, "bbbp": {"source": 0.55, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.58,
"change": 1.66
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.26,
"target": 0.98,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.92,
"change": 0.37
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:59daf7efde97175c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CNCC1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1", "properties": {"plogp": {"source": -0.3, "target": 0.75, "change": 1.05}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.78, "target": 0.67, "change": -0.1... | drd2+plogp+qed | CNCC1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.3,
"target": 0.75,
"change": 1.05
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.78,
"target": 0.67,
"change": -0.11
},
"mutagenici... | 2 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:2e581f679339fb27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4cccc(N)c4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.37, "target": -27.26, "change": 2.11}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.56, "change": 0.52}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4cccc(N)c4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.37,
"target": -27.26,
"change": 2.11
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.56,
"change": 0.52
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagen... | 5 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4cccc(N)c4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:778f83f1ae82e98e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1", "properties": {"plogp": {"source": 1.43, "target": 2.59, "change": 1.16}, "qed": {"source": 0.13, "target": 0.34, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.62, "target": 0.93, "change": 0.3... | drd2+plogp+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.43,
"target": 2.59,
"change": 1.16
},
"qed": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | drd2+plogp+qed |
mumoinstruct:train:024ab57b789eaad7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCCOc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.37, "change": 2.58}, "qed": {"source": 0.22, "target": 0.33, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.9, "change": 0.83}, "bbbp": {"source": 0.95, "target": 0.88, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCCOc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.37,
"change": 2.58
},
"qed": {
"source": 0.22,
"target": 0.33,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.9,
"change": 0.83
},
"bbbp": {
"source": 0.95,
"target": 0.88,
"change": -0.07
},
"mutagenicit... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCCOc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:6615ccb21b3f4b5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.24, "target": -0.01, "change": 1.23}, "qed": {"source": 0.62, "target": 0.85, "change": 0.23}, "drd2": {"source": 0.14, "target": 0.65, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.91, "change": 0.26}, ... | drd2+plogp+qed | CCc1ncnc(N2CCN(CCNS(C)(=O)=O)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.24,
"target": -0.01,
"change": 1.23
},
"qed": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"drd2": {
"source": 0.14,
"target": 0.65,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.91,
"change": 0.26
},
"mutagenic... | 1 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:2fe795f9957f5891 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.9, "change": 1.22}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.83, "chang... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([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": -0.32,
"target": 0.9,
"change": 1.22
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:330fafe3134e21f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.23, "target": 2.21, "change": 1.98}, "qed": {"source": 0.42, "target": 0.54, "change": 0.12}, "drd2": {"source": 0.15, "target": 0.38, "change": 0.23}, "bbbp": {"source": 0.93, "target": 0.97, "chan... | drd2+plogp+qed | CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | {
"plogp": {
"source": 0.23,
"target": 2.21,
"change": 1.98
},
"qed": {
"source": 0.42,
"target": 0.54,
"change": 0.12
},
"drd2": {
"source": 0.15,
"target": 0.38,
"change": 0.23
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:2c7fae76a6928ace | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 </SMILES> | {"source_smiles": "O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1", "properties": {"plogp": {"source": -0.57, "target": 1.68, "change": 2.25}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicit... | drd2+plogp+qed | O=C1C=CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 | c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 | {
"plogp": {
"source": -0.57,
"target": 1.68,
"change": 2.25
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 4 | train | seen | c1ccc(CCN2CCN(c3cccc4c3OCCO4)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:1ca3053e46357c57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1ccccn1CC1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a v... | <SMILES> O=c1ccccn1CC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=c1ccccn1CC1CCNCC1", "properties": {"plogp": {"source": -0.04, "target": 1.76, "change": 1.8}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.88, "target": 0.98, "change": 0.1}, "mutagenicity": {"source": 0.14, ... | drd2+plogp+qed | O=c1ccccn1CC1CCNCC1 | O=c1ccccn1CC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -0.04,
"target": 1.76,
"change": 1.8
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.88,
"target": 0.98,
"change": 0.1
},
"mutagenicity... | 0 | train | seen | O=c1ccccn1CC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d0defbf8cf4b8c4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO", "properties": {"plogp": {"source": 1.79, "target": 2.91, "change": 1.12}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.25, "target": 0.68, "change": 0.43}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mutag... | drd2+plogp+qed | CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO | CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl | {
"plogp": {
"source": 1.79,
"target": 2.91,
"change": 1.12
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0.25,
"target": 0.68,
"change": 0.43
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 1 | train | seen | CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl | drd2+plogp+qed |
mumoinstruct:train:c8816fc58064f5ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 1.01, "change": 1.89}, "qed": {"source": 0.32, "target": 0.69, "change": 0.37}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.35, "target": 0.52, "change": 0.17}, "mutage... | drd2+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.88,
"target": 1.01,
"change": 1.89
},
"qed": {
"source": 0.32,
"target": 0.69,
"change": 0.37
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"mutagenicit... | 1 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:174c2962dbd53eac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -19.21, "change": 8.63}, "qed": {"source": 0.35, "target": 0.68, "change": 0.33}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.73... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -19.21,
"change": 8.63
},
"qed": {
"source": 0.35,
"target": 0.68,
"change": 0.33
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 1 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:9e50914d25491f2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.64, "change": 1.5}, "qed": {"source": 0.59, "target": 0.75, "change": 0.16}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.2... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.14,
"target": 1.64,
"change": 1.5
},
"qed": {
"source": 0.59,
"target": 0.75,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.67, "change": 9.14}, "qed": {"source": 0.26, "target": 0.73, "change": 0.47}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -19.67,
"change": 9.14
},
"qed": {
"source": 0.26,
"target": 0.73,
"change": 0.47
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutageni... | 0 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:8debd21d54f2c595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1", "properties": {"plogp": {"source": 0.88, "target": 1.91, "change": 1.03}, "qed": {"source": 0.24, "target": 0.41, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.6, "change": 0.41}, "bbbp": {"source": 0.9, "target": 0.89, "change... | drd2+plogp+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": 0.88,
"target": 1.91,
"change": 1.03
},
"qed": {
"source": 0.24,
"target": 0.41,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.6,
"change": 0.41
},
"bbbp": {
"source": 0.9,
"target": 0.89,
"change": -0.01
},
"mutagenicity... | 5 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)Cc2ccccc2Cl)CC1 | drd2+plogp+qed |
mumoinstruct:train:ca402fc610cb851e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]cc(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]cc(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]cc(c34)CC21", "properties": {"plogp": {"source": -0.63, "target": 0.84, "change": 1.47}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.32, "target": 0.75, "change": 0.43}, "bbbp": {"source": 0.87, "target": 0.98, "change... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]cc(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]cc(c34)CC21 | {
"plogp": {
"source": -0.63,
"target": 0.84,
"change": 1.47
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.32,
"target": 0.75,
"change": 0.43
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenici... | 2 | train | seen | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]cc(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:48cff97b6485d85d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -0.42, "target": 1.18, "change": 1.6}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.18, "target": 0.89, "change": 0.71}, "bbbp": {"source": 0.9, "target": 0.96, "change": 0.06}, "mu... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -0.42,
"target": 1.18,
"change": 1.6
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.18,
"target": 0.89,
"change": 0.71
},
"bbbp": {
"source": 0.9,
"target": 0.96,
"change": 0.06
},
"mutagenicity"... | 1 | train | seen | CC(C)(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:23eae1d72b650d4f | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)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": 1.14, "change": 1.14}, "qed": {"source": 0.41, "target": 0.51, "change": 0.1}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.51, "target": 0.69, "... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.14,
"change": 1.14
},
"qed": {
"source": 0.41,
"target": 0.51,
"change": 0.1
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.51,
"target": 0.69,
"change": 0.18
},
"mutagenicity": {... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:8c3879b30056d3e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N", "properties": {"plogp": {"source": -0.91, "target": 0.75, "change": 1.66}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.67, "change": -0.07... | drd2+plogp+qed | CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1N | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.75,
"change": 1.66
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.67,
"change": -0.07
},
"mutagenici... | 4 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:6894dea810b2eb20 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CCC2(C=C(c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2)CC1 </SMILES> | {"source_smiles": "CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1", "properties": {"plogp": {"source": -5.2, "target": -2.39, "change": 2.81}, "qed": {"source": 0.56, "target": 0.77, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.88, "target": 0.97... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CCC2(C=C(c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2)CC1 | {
"plogp": {
"source": -5.2,
"target": -2.39,
"change": 2.81
},
"qed": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.88,
"target": 0.97,
"change": 0.09
},
"mutagenici... | 5 | train | seen | CN1CCC2(C=C(c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d6d26396dffdabe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.42, "change": 2.18}, "qed": {"source": 0.34, "target": 0.58, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.52, "target": 0.8, "chang... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.42,
"change": 2.18
},
"qed": {
"source": 0.34,
"target": 0.58,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 1 | train | seen | O=C(C=Cc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:fab2f3fb18e7aace | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCNC(=O)c1cccc2c1Oc1cccc([N+](=O)[O-])c1O2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 </SMILES> | {"source_smiles": "CN(C)CCNC(=O)c1cccc2c1Oc1cccc([N+](=O)[O-])c1O2", "properties": {"plogp": {"source": 0.98, "target": 2.07, "change": 1.09}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.8, "change": 0.71}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "muta... | drd2+plogp+qed | CN(C)CCNC(=O)c1cccc2c1Oc1cccc([N+](=O)[O-])c1O2 | CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 | {
"plogp": {
"source": 0.98,
"target": 2.07,
"change": 1.09
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.8,
"change": 0.71
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 | drd2+plogp+qed |
mumoinstruct:train:33c81b7bafeb2e94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 0.9, "change": 1.23}, "qed": {"source": 0.18, "target": 0.59, "change": 0.41}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.15, "target": 0.83, "ch... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 0.9,
"change": 1.23
},
"qed": {
"source": 0.18,
"target": 0.59,
"change": 0.41
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.15,
"target": 0.83,
"change": 0.68
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:fa6ad5126da84fbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.63, "change": 1.05}, "qed": {"source": 0.52, "target": 0.74, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.76, "target": 0.9, "ch... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -20.63,
"change": 1.05
},
"qed": {
"source": 0.52,
"target": 0.74,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"mutagenic... | 2 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:5abae0791b86d162 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.51, "change": 2.32}, "qed": {"source": 0.4, "target": 0.76, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.51,
"change": 2.32
},
"qed": {
"source": 0.4,
"target": 0.76,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenici... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:ec8f18e39a617576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2cccc(F)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2cccc(F)c2)CC1", "properties": {"plogp": {"source": 1.32, "target": 2.51, "change": 1.19}, "qed": {"source": 0.66, "target": 0.81, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.54, "change": 0.49}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0... | drd2+plogp+qed | CN1CC=C(c2cccc(F)c2)CC1 | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.32,
"target": 2.51,
"change": 1.19
},
"qed": {
"source": 0.66,
"target": 0.81,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 0 | train | seen | CN1CC=C(c2cccc(Cc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9fef2cfd5e16f4aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCN4CCOCC4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.47, "target": 1.75, "change": 1.28}, "qed": {"source": 0.46, "target": 0.61, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "... | drd2+plogp+qed | Cn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | Fc1ccc(Cn2c(NC3CCN(CCN4CCOCC4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.47,
"target": 1.75,
"change": 1.28
},
"qed": {
"source": 0.46,
"target": 0.61,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCN4CCOCC4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:6bf7eb322cda7ff2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2", "properties": {"plogp": {"source": -0.83, "target": 0.82, "change": 1.65}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.34, "change": 0.27}, "bbbp": {"source": 0.76, "target": 0.95, "change": 0.19}, "mutagenicit... | drd2+plogp+qed | O=c1[nH]c2cc(Cc3nnn[nH]3)ccc2c2c1CCCN2 | CCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": -0.83,
"target": 0.82,
"change": 1.65
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.34,
"change": 0.27
},
"bbbp": {
"source": 0.76,
"target": 0.95,
"change": 0.19
},
"mutagenici... | 4 | train | seen | CCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | drd2+plogp+qed |
mumoinstruct:train:19cb3743c4527795 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.66, "target": 1.73, "change": 1.07}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31}, "... | drd2+plogp+qed | CC(CCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.66,
"target": 1.73,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity": ... | 4 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:a5d4d0265a3c5865 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(NC2CCN(CCn3nnn(-c4ccccc4)c3=O)CC2)nc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 </SMILES> | {"source_smiles": "Cn1c(NC2CCN(CCn3nnn(-c4ccccc4)c3=O)CC2)nc2ccccc21", "properties": {"plogp": {"source": 0.43, "target": 2.26, "change": 1.83}, "qed": {"source": 0.51, "target": 0.77, "change": 0.26}, "drd2": {"source": 0.07, "target": 0.53, "change": 0.46}, "bbbp": {"source": 0.94, "target": 1.0, "change": 0.06}, "mu... | drd2+plogp+qed | Cn1c(NC2CCN(CCn3nnn(-c4ccccc4)c3=O)CC2)nc2ccccc21 | Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 | {
"plogp": {
"source": 0.43,
"target": 2.26,
"change": 1.83
},
"qed": {
"source": 0.51,
"target": 0.77,
"change": 0.26
},
"drd2": {
"source": 0.07,
"target": 0.53,
"change": 0.46
},
"bbbp": {
"source": 0.94,
"target": 1,
"change": 0.06
},
"mutagenicity":... | 1 | train | seen | Cn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:fd7090280faecd40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1", "properties": {"plogp": {"source": 0.53, "target": 1.86, "change": 1.33}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "mutag... | drd2+plogp+qed | O=c1oc2ccccc2n1CCN1CCN(CCn2c(=O)oc3ccccc32)CC1 | O=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": 0.53,
"target": 1.86,
"change": 1.33
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity... | 5 | train | seen | O=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:55a659329c2e1296 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -19.8, "change": 3.62}, "qed": {"source": 0.23, "target": 0.51, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.3... | drd2+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -23.42,
"target": -19.8,
"change": 3.62
},
"qed": {
"source": 0.23,
"target": 0.51,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.32,
"change": 0
},
"mutagenicit... | 5 | train | seen | O=C(O)c1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:f79be5266fc6f8d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 2.13, "change": 12.2}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.72, "change": 0.67}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mu... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | CCc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 2.13,
"change": 12.2
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.72,
"change": 0.67
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicity... | 0 | train | seen | CCc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:31d4eb63f5666518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.46, "target": 1.35, "change": 1.81}, "qed": {"source": 0.48, "target": 0.65, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.8, "target": 0.84, "change": 0.04}, "mutag... | drd2+plogp+qed | CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -0.46,
"target": 1.35,
"change": 1.81
},
"qed": {
"source": 0.48,
"target": 0.65,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.8,
"target": 0.84,
"change": 0.04
},
"mutagenicit... | 2 | train | seen | CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:13e6543f72733036 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.56, "change": 7.3}, "qed": {"source": 0.63, "target": 0.84, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.74, "change": 0.65}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC(C)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": 0.56,
"change": 7.3
},
"qed": {
"source": 0.63,
"target": 0.84,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.74,
"change": 0.65
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | CC(C)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:6ed0d480ad79ee53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCC23c4c5ccc(-c6ccsc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.36, "target": -26.54, "change": 1.82}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.64, "change": 0.55}, "bbbp": {"source": 0.91, "target": 0.99, "change": 0.08}, "m... | drd2+plogp+qed | CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(-c6ccsc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.36,
"target": -26.54,
"change": 1.82
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.64,
"change": 0.55
},
"bbbp": {
"source": 0.91,
"target": 0.99,
"change": 0.08
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(-c6ccsc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:40e5e0df8963ec0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCn2cc[nH+]c2)CCC1[NH3+] </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1ccc(CC2CN(CCn3cc[nH+]c3)CCC2[NH3+])cc1 </SMILES> | {"source_smiles": "CC1CN(CCn2cc[nH+]c2)CCC1[NH3+]", "properties": {"plogp": {"source": -4.87, "target": -2.74, "change": 2.13}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.52, "change": 0.45}, "bbbp": {"source": 0.39, "target": 0.53, "change": 0.14}, "mutagenicity": {"so... | drd2+plogp+qed | CC1CN(CCn2cc[nH+]c2)CCC1[NH3+] | Cc1ccc(CC2CN(CCn3cc[nH+]c3)CCC2[NH3+])cc1 | {
"plogp": {
"source": -4.87,
"target": -2.74,
"change": 2.13
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.52,
"change": 0.45
},
"bbbp": {
"source": 0.39,
"target": 0.53,
"change": 0.14
},
"mutagenici... | 2 | train | seen | Cc1ccc(CC2CN(CCn3cc[nH+]c3)CCC2[NH3+])cc1 | drd2+plogp+qed |
mumoinstruct:train:4fa447f77b12b8d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.62, "change": 1.54}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, ... | drd2+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.08,
"target": 1.62,
"change": 1.54
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> N#CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.32, "change": 1.34}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.28, "target": 0.83, "change": 0.55}, "bbbp": {"source": 0.76, "target": 0.94, "change": 0.18}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | N#CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.32,
"change": 1.34
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.28,
"target": 0.83,
"change": 0.55
},
"bbbp": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"mutagenici... | 1 | train | seen | N#CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5b1d2d1923395f3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1", "properties": {"plogp": {"source": 0.35, "target": 1.41, "change": 1.06}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.31, "target": 0.74, "change": 0.43}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05},... | drd2+plogp+qed | COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.35,
"target": 1.41,
"change": 1.06
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.31,
"target": 0.74,
"change": 0.43
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicity... | 4 | train | seen | COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b8427860ce060253 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.59, "target": -26.81, "change": 1.78}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.6... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.59,
"target": -26.81,
"change": 1.78
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.84,
"change": 0.22
},
"mutageni... | 2 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NNC(=O)c2ccccc2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:c81cd7041a1dd498 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.78, "change": 1.26}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.96,... | drd2+plogp+qed | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.78,
"change": 1.26
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity... | 5 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:d8c1c08055b01885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -23.42, "target": -19.66, "change": 3.76}, "qed": {"source": 0.23, "target": 0.6, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.32, "target": 0.9... | drd2+plogp+qed | O=C(CC1OC(CO)C(O)C(O)C1O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -23.42,
"target": -19.66,
"change": 3.76
},
"qed": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.32,
"target": 0.9,
"change": 0.58
},
"mutagenic... | 1 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:6bc1b2cbc7cc5385 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCCNC2CCc3ccccc3CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> c1ccc(CCCNC2CCc3ccccc3C2)cc1 </SMILES> | {"source_smiles": "c1ccc(CCCNC2CCc3ccccc3CC2)cc1", "properties": {"plogp": {"source": -0.65, "target": 2.07, "change": 2.72}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.44, "change": 0.28}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"sour... | drd2+plogp+qed | c1ccc(CCCNC2CCc3ccccc3CC2)cc1 | c1ccc(CCCNC2CCc3ccccc3C2)cc1 | {
"plogp": {
"source": -0.65,
"target": 2.07,
"change": 2.72
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.44,
"change": 0.28
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 1 | train | seen | c1ccc(CCCNC2CCc3ccccc3C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3e98f4706564bd3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCCN1CC#CCN1CCC(O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> O=C1CCCN1CC#CCN1CCC(c2ccccc2)C1 </SMILES> | {"source_smiles": "O=C1CCCN1CC#CCN1CCC(O)C1", "properties": {"plogp": {"source": -1.97, "target": 0.1, "change": 2.07}, "qed": {"source": 0.65, "target": 0.79, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.59, "change": 0.58}, "bbbp": {"source": 0.81, "target": 0.99, "change": 0.18}, "mutagenicity": {"source": ... | drd2+plogp+qed | O=C1CCCN1CC#CCN1CCC(O)C1 | O=C1CCCN1CC#CCN1CCC(c2ccccc2)C1 | {
"plogp": {
"source": -1.97,
"target": 0.1,
"change": 2.07
},
"qed": {
"source": 0.65,
"target": 0.79,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.59,
"change": 0.58
},
"bbbp": {
"source": 0.81,
"target": 0.99,
"change": 0.18
},
"mutagenicit... | 0 | train | seen | O=C1CCCN1CC#CCN1CCC(c2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:6a730a276f4b8a00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 2.53, "change": 7.41}, "qed": {"source": 0.47, "target": 0.7, "change": 0.23}, "drd2": {"source": 0.12, "target": 0.99, "change": 0.87}, "bbbp": {"source": 0.93, "target": 0.96, "chang... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -4.88,
"target": 2.53,
"change": 7.41
},
"qed": {
"source": 0.47,
"target": 0.7,
"change": 0.23
},
"drd2": {
"source": 0.12,
"target": 0.99,
"change": 0.87
},
"bbbp": {
"source": 0.93,
"target": 0.96,
"change": 0.03
},
"mutagenicit... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:4c83a262c5098040 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1", "properties": {"plogp": {"source": -5.16, "target": -1.72, "change": 3.44}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.58, "target": 0.9, "chang... | drd2+plogp+qed | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(C(=O)CCC2=c3ccccc3=[NH+]C2)CC1 | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | {
"plogp": {
"source": -5.16,
"target": -1.72,
"change": 3.44
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:635799c05b0a0742 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.36, "target": -26.19, "change": 2.17}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.33, "change": 0.24}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "... | drd2+plogp+qed | CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.36,
"target": -26.19,
"change": 2.17
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.33,
"change": 0.24
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagen... | 5 | train | seen | CN1CCC23c4c5ccc(-c6ccccc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:17890b7a1bc0c5f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1", "properties": {"plogp": {"source": -3.75, "target": -2.27, "change": 1.48}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.14, "target": 0.66, "change": 0.52}, "bbbp": {"source": 0.8, "target": 0.97, "... | drd2+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1 | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | {
"plogp": {
"source": -3.75,
"target": -2.27,
"change": 1.48
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"bbbp": {
"source": 0.8,
"target": 0.97,
"change": 0.17
},
"mutagenici... | 4 | train | seen | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:08a92d519d0b5b53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321", "properties": {"plogp": {"source": -4.24, "target": -1.68, "change": 2.56}, "qed": {"source": 0.47, "target": 0.91, "change": 0.44}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0... | drd2+plogp+qed | COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | {
"plogp": {
"source": -4.24,
"target": -1.68,
"change": 2.56
},
"qed": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenic... | 1 | train | seen | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | drd2+plogp+qed |
mumoinstruct:train:a68eb4039420b0fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN1CCC23c4c5ccc(NCc6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -27.53, "target": -26.26, "change": 1.27}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.19, "target": 0.54, "change": 0.35}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.01}, "mu... | drd2+plogp+qed | CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | CN1CCC23c4c5ccc(NCc6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -27.53,
"target": -26.26,
"change": 1.27
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.19,
"target": 0.54,
"change": 0.35
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutage... | 2 | train | seen | CN1CCC23c4c5ccc(NCc6ccccc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:1095ab89c9a7b5ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -3.35, "target": -2.18, "change": 1.17}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.54, "change": 0.38}, "bbbp": {"source": 0.93, "target": 0.99, "chan... | drd2+plogp+qed | CC(N)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.35,
"target": -2.18,
"change": 1.17
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.54,
"change": 0.38
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenic... | 5 | train | seen | CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:f5c0f9298f029e3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.64, "target": 0.35, "change": 1.99}, "qed": {"source": 0.57, "target": 0.76, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.5, "target": 0.55, "change": ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.35,
"change": 1.99
},
"qed": {
"source": 0.57,
"target": 0.76,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.5,
"target": 0.55,
"change": 0.05
},
"mutagenicit... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:0698e44eb6fa6b6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficien... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -26.19, "change": 1.8}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.94, "change": 0.91}, "bbbp": {"sour... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | {
"plogp": {
"source": -27.99,
"target": -26.19,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.94,
"change": 0.91
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutageni... | 2 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:a89f00d33a2faac4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC(Cc2c[nH]cn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CCN2CCC(Cc3c[nH]cn3)CC2)cc1 </SMILES> | {"source_smiles": "CCN1CCC(Cc2c[nH]cn2)CC1", "properties": {"plogp": {"source": 0.22, "target": 1.47, "change": 1.25}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.65, "change": 0.52}, "bbbp": {"source": 0.95, "target": 0.96, "change": 0.01}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CCN1CCC(Cc2c[nH]cn2)CC1 | c1ccc(CCN2CCC(Cc3c[nH]cn3)CC2)cc1 | {
"plogp": {
"source": 0.22,
"target": 1.47,
"change": 1.25
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.65,
"change": 0.52
},
"bbbp": {
"source": 0.95,
"target": 0.96,
"change": 0.01
},
"mutagenicity... | 0 | train | seen | c1ccc(CCN2CCC(Cc3c[nH]cn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:174c2962dbd53eac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.97, "change": 1.87}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.97,
"change": 1.87
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:85729dc2496d3e93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.83, "change": 1.37}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.83, "target": 0.9, "change": 0.07}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.83,
"change": 1.37
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.83,
"target": 0.9,
"change": 0.07
},
"mutagenicity... | 4 | train | seen | O=C(Cc1cccc(O)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(C)(O)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.06, "change": 6.76}, "qed": {"source": 0.48, "target": 0.74, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.94, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)(O)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.06,
"change": 6.76
},
"qed": {
"source": 0.48,
"target": 0.74,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | CC(C)(O)C(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0dd87c5f4f5f3940 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.04, "target": 1.47, "change": 1.43}, "qed": {"source": 0.64, "target": 0.79, "change": 0.15}, "drd2": {"source": 0.15, "target": 0.87, "change": 0.72}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.04,
"target": 1.47,
"change": 1.43
},
"qed": {
"source": 0.64,
"target": 0.79,
"change": 0.15
},
"drd2": {
"source": 0.15,
"target": 0.87,
"change": 0.72
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a413c4a965d04e7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1 </SMILES> | {"source_smiles": "[N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.86, "change": 1.87}, "qed": {"source": 0.29, "target": 0.47, "change": 0.18}, "drd2": {"source": 0.23, "target": 0.59, "change": 0.36}, "bbbp": {"source": 0.8, "target": 0.9, "ch... | drd2+plogp+qed | [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1 | {
"plogp": {
"source": -0.01,
"target": 1.86,
"change": 1.87
},
"qed": {
"source": 0.29,
"target": 0.47,
"change": 0.18
},
"drd2": {
"source": 0.23,
"target": 0.59,
"change": 0.36
},
"bbbp": {
"source": 0.8,
"target": 0.9,
"change": 0.1
},
"mutagenicity"... | 5 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:9d5ec0fcd2439b12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])CC3)cc21", "properties": {"plogp": {"source": -0.29, "target": 1.67, "change": 1.96}, "qed": {"source": 0.55, "target": 0.7, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.4, "target": 0.56, "change"... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CC[N+](=O)[O-])CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.29,
"target": 1.67,
"change": 1.96
},
"qed": {
"source": 0.55,
"target": 0.7,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.4,
"target": 0.56,
"change": 0.16
},
"mutagenicity": ... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:8e705bc4cbbec3f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.57, "target": 1.51, "change": 2.08}, "qed": {"source": 0.6, "target": 0.87, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.57,
"target": 1.51,
"change": 2.08
},
"qed": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:20c0f044b657de3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.1, "target": 0.04, "change": 1.14}, "qed": {"source": 0.45, "target": 0.78, "change": 0.33}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.45, "target": 0.97, "chan... | drd2+plogp+qed | O=C(C(CO)Cn1ccnc1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.1,
"target": 0.04,
"change": 1.14
},
"qed": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicit... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:831f123f59d1bc1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "CN(CCO)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3", "properties": {"plogp": {"source": -0.16, "target": 0.89, "change": 1.05}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.43, "target": 0.88, "change": 0.45}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15}, "mutagenicity... | drd2+plogp+qed | CN(CCO)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": -0.16,
"target": 0.89,
"change": 1.05
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.43,
"target": 0.88,
"change": 0.45
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenici... | 2 | train | seen | CCCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | drd2+plogp+qed |
mumoinstruct:train:456b3bb7c6695b93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+] </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC1(Cc2ccc(Cl)cc2)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+] </SMILES> | {"source_smiles": "CC1(C)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+]", "properties": {"plogp": {"source": -4.81, "target": -2.91, "change": 1.9}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.53, "change": 0.52}, "bbbp": {"source": 0.79, "target": 0.85, "change": 0.06}, "mutagenicit... | drd2+plogp+qed | CC1(C)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+] | CC1(Cc2ccc(Cl)cc2)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+] | {
"plogp": {
"source": -4.81,
"target": -2.91,
"change": 1.9
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.53,
"change": 0.52
},
"bbbp": {
"source": 0.79,
"target": 0.85,
"change": 0.06
},
"mutagenici... | 5 | train | seen | CC1(Cc2ccc(Cl)cc2)CCCC(N2CC[NH+]3CCCCC3C2)C1[NH3+] | drd2+plogp+qed |
mumoinstruct:train:7cbfce01007b7320 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21", "properties": {"plogp": {"source": -0.32, "target": 0.76, "change": 1.08}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.9, "change": 0.76}, "bbbp": {"source": 0.8, "target": 0.91, "change": 0.11}, "... | drd2+plogp+qed | CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21 | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | {
"plogp": {
"source": -0.32,
"target": 0.76,
"change": 1.08
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.9,
"change": 0.76
},
"bbbp": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"mutagenicity... | 4 | train | seen | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | drd2+plogp+qed |
mumoinstruct:train:ccb59cc4bea92654 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.86, "target": 3.2, "change": 1.34}, "qed": {"source": 0.42, "target": 0.54, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source": 0.93, "target": 0.95, "change": 0.02}, "mu... | drd2+plogp+qed | COc1ccccc1N1CCN(CCC(=O)c2ccc([N+](=O)[O-])cc2)CC1 | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.86,
"target": 3.2,
"change": 1.34
},
"qed": {
"source": 0.42,
"target": 0.54,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.93,
"target": 0.95,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:85674c900f37e14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])OCCCN1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=[N+]([O-])OCCCN1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1", "properties": {"plogp": {"source": 1.88, "target": 3.41, "change": 1.53}, "qed": {"source": 0.21, "target": 0.39, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.35, "change": 0.26}, "bbbp": {"source": 0.81, "target": 0.77, "change": -... | drd2+plogp+qed | O=[N+]([O-])OCCCN1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1 | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 1.88,
"target": 3.41,
"change": 1.53
},
"qed": {
"source": 0.21,
"target": 0.39,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.35,
"change": 0.26
},
"bbbp": {
"source": 0.81,
"target": 0.77,
"change": -0.04
},
"mutagenici... | 1 | train | seen | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f62beb7c328ea6f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1c(O)cccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC12CCN(Cc3ccc(F)cc3)CC1Oc1c(O)cccc12 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1c(O)cccc12", "properties": {"plogp": {"source": -0.84, "target": 0.77, "change": 1.61}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.41, "target": 0.95, "change": 0.54}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1c(O)cccc12 | CCC12CCN(Cc3ccc(F)cc3)CC1Oc1c(O)cccc12 | {
"plogp": {
"source": -0.84,
"target": 0.77,
"change": 1.61
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 5 | train | seen | CCC12CCN(Cc3ccc(F)cc3)CC1Oc1c(O)cccc12 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.61, "change": 1.41}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.61,
"change": 1.41
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity"... | 2 | train | seen | O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9ebae2a28286fc35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -0.4, "target": 1.56, "change": 1.96}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.13, "target": 0.2, "chan... | drd2+plogp+qed | Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 | O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.4,
"target": 1.56,
"change": 1.96
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.13,
"target": 0.2,
"change": 0.07
},
"mutagenicity... | 1 | train | seen | O=C(O)c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CCNCC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:40dfe1ad568c35ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.78, "change": 1.82}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.73, "change": 0.67}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.78,
"change": 1.82
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.73,
"change": 0.67
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 2 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:f83094427232670c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(O)C(N)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(O)C(N)=O)CC1", "properties": {"plogp": {"source": -1.39, "target": 0.45, "change": 1.84}, "qed": {"source": 0.37, "target": 0.64, "change": 0.27}, "drd2": {"source": 0.46, "target": 0.78, "change": 0.32}, "bbbp": {"source": 0.9, "target": 0.98, "c... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(O)C(N)=O)CC1 | CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -1.39,
"target": 0.45,
"change": 1.84
},
"qed": {
"source": 0.37,
"target": 0.64,
"change": 0.27
},
"drd2": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicit... | 2 | train | seen | CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:1f467a54a60e407a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCCOCCOCCS)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCCOCCOCCS)cc12", "properties": {"plogp": {"source": 0.51, "target": 1.73, "change": 1.22}, "qed": {"source": 0.44, "target": 0.65, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.68, "change": 0.64}, "bbbp": {"source": 0.79, "target": 0.59, "change": -0.2}, "mutagenicity": {"so... | drd2+plogp+qed | NCCc1c[nH]c2ccc(OCCOCCOCCS)cc12 | NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 | {
"plogp": {
"source": 0.51,
"target": 1.73,
"change": 1.22
},
"qed": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.68,
"change": 0.64
},
"bbbp": {
"source": 0.79,
"target": 0.59,
"change": -0.2
},
"mutagenicit... | 0 | train | seen | NCCc1c[nH]c2ccc(OCCc3ccc(O)cc3)cc12 | drd2+plogp+qed |
mumoinstruct:train:f0950090ff0ee60f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 1.31, "change": 1.66}, "qed": {"source": 0.67, "target": 0.84, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | drd2+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 1.31,
"change": 1.66
},
"qed": {
"source": 0.67,
"target": 0.84,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 5 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:1ff7d81f80ca1927 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2 </SMILES> | {"source_smiles": "O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2", "properties": {"plogp": {"source": -18.39, "target": -1.04, "change": 17.35}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.85, "change": 0.74}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.... | drd2+plogp+qed | O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2 | O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2 | {
"plogp": {
"source": -18.39,
"target": -1.04,
"change": 17.35
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.85,
"change": 0.74
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutage... | 4 | train | seen | O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCNCC2 | drd2+plogp+qed |
mumoinstruct:train:89fa4dab8acd808f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.58, "change": 2.38}, "qed": {"source": 0.42, "target": 0.9, "change": 0.48}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.58,
"change": 2.38
},
"qed": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity"... | 0 | train | seen | O=C(Cc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0374fb30a8ef06ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 1.67, "change": 2.99}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.03, "target": 0.56, "change": 0.53... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 1.67,
"change": 2.99
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"mutagenicit... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:d33eb4c5a3aad066 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -3.71, "target": -2.64, "change": 1.07}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.7, "change": 0.6}, "bbbp": {"source": 0.85, "target": 0.97, "change": 0.12}, "... | drd2+plogp+qed | CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.71,
"target": -2.64,
"change": 1.07
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.7,
"change": 0.6
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicity"... | 0 | train | seen | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:1db4385bd9766180 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NCCNCC(O)COc1ccc(O)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 </SMILES> | {"source_smiles": "NC(=O)NCCNCC(O)COc1ccc(O)cc1", "properties": {"plogp": {"source": -1.37, "target": 0.43, "change": 1.8}, "qed": {"source": 0.4, "target": 0.56, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.52, "target": 0.1, "change": -0.42}, "mutagenicity": {"source... | drd2+plogp+qed | NC(=O)NCCNCC(O)COc1ccc(O)cc1 | Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 | {
"plogp": {
"source": -1.37,
"target": 0.43,
"change": 1.8
},
"qed": {
"source": 0.4,
"target": 0.56,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.52,
"target": 0.1,
"change": -0.42
},
"mutagenicity... | 5 | train | seen | Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 | drd2+plogp+qed |
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