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:4721d8365547dedb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O", "properties": {"plogp": {"source": -0.73, "target": 0.44, "change": 1.17}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.49, "change": 0.29}, "bbbp": {"source": 0.59, "target": 0.97, "change": 0.38}, "mutagenicity": {"... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -0.73,
"target": 0.44,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.49,
"change": 0.29
},
"bbbp": {
"source": 0.59,
"target": 0.97,
"change": 0.38
},
"mutagenicit... | 0 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | drd2+plogp+qed |
mumoinstruct:train:2ff85555d214f030 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 </SMILES> | {"source_smiles": "CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -6.09, "target": -0.28, "change": 5.81}, "qed": {"source": 0.4, "target": 0.84, "change": 0.44}, "drd2": {"source": 0.16, "target": 0.95, "change": 0.79}, "bbbp": {"source": 0.86, "target": 0.98, "change... | drd2+plogp+qed | CC(C(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1)c1ccccc1 | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | {
"plogp": {
"source": -6.09,
"target": -0.28,
"change": 5.81
},
"qed": {
"source": 0.4,
"target": 0.84,
"change": 0.44
},
"drd2": {
"source": 0.16,
"target": 0.95,
"change": 0.79
},
"bbbp": {
"source": 0.86,
"target": 0.98,
"change": 0.12
},
"mutagenici... | 4 | train | seen | CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:d7af9628bc3f55cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 2.59, "change": 2.97}, "qed": {"source": 0.4, "target": 0.74, "change": 0.34}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.67, "target": 0.99, "cha... | drd2+plogp+qed | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 2.59,
"change": 2.97
},
"qed": {
"source": 0.4,
"target": 0.74,
"change": 0.34
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:234c4e7f9a064c2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2", "properties": {"plogp": {"source": -1.89, "target": 0.54, "change": 2.43}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.96, "change": 0.89}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 | {
"plogp": {
"source": -1.89,
"target": 0.54,
"change": 2.43
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.96,
"change": 0.89
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 2 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2 | drd2+plogp+qed |
mumoinstruct:train:0920be1767bda6a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC", "properties": {"plogp": {"source": -0.1, "target": 1.44, "change": 1.54}, "qed": {"source": 0.25, "target": 0.41, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.34, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.78, ... | drd2+plogp+qed | CNNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": -0.1,
"target": 1.44,
"change": 1.54
},
"qed": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.34,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"mutagenicit... | 2 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | drd2+plogp+qed |
mumoinstruct:train:ddc82b49fdca977d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.35, "target": 0.9, "change": 1.25}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.35,
"target": 0.9,
"change": 1.25
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicity... | 2 | train | seen | COc1ccc(N(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:bcc63801cd2e8fe2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1", "properties": {"plogp": {"source": 0.49, "target": 1.51, "change": 1.02}, "qed": {"source": 0.6, "target": 0.87, "change": 0.27}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.83, "target": 0.96, "change": 0.13}, "mutagenic... | drd2+plogp+qed | CCCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.49,
"target": 1.51,
"change": 1.02
},
"qed": {
"source": 0.6,
"target": 0.87,
"change": 0.27
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.83,
"target": 0.96,
"change": 0.13
},
"mutagenicity"... | 1 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e3dfac6ed5f05abe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -2.96, "target": -1.89, "change": 1.07}, "qed": {"source": 0.58, "target": 0.82, "change": 0.24}, "drd2": {"source": 0.18, "target": 0.68, "change": 0.5}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09}, "mut... | drd2+plogp+qed | N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.96,
"target": -1.89,
"change": 1.07
},
"qed": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"drd2": {
"source": 0.18,
"target": 0.68,
"change": 0.5
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenici... | 1 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:adebe8db50c0d913 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> c1ccc(CN2CCN(c3ccc(C4CC(c5ccccn5)=NO4)cc3)CC2)cc1 </SMILES> | {"source_smiles": "NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1", "properties": {"plogp": {"source": 0.03, "target": 1.86, "change": 1.83}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.56, "change": 0.36}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05}, "mutag... | drd2+plogp+qed | NNC(=O)C1=NOC(c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)C1 | c1ccc(CN2CCN(c3ccc(C4CC(c5ccccn5)=NO4)cc3)CC2)cc1 | {
"plogp": {
"source": 0.03,
"target": 1.86,
"change": 1.83
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.56,
"change": 0.36
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicity... | 1 | train | seen | c1ccc(CN2CCN(c3ccc(C4CC(c5ccccn5)=NO4)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:5b1ce8fb1e385cc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.81, "target": 1.84, "change": 1.03}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.16, "target": 0.61, "change": 0.45}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, ... | drd2+plogp+qed | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.81,
"target": 1.84,
"change": 1.03
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.16,
"target": 0.61,
"change": 0.45
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity":... | 2 | train | seen | COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8d7f4d25dd0b958d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1ncccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1ncccn1", "properties": {"plogp": {"source": -0.1, "target": 1.42, "change": 1.52}, "qed": {"source": 0.31, "target": 0.46, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.83, "target": 0.89, "change": 0.... | drd2+plogp+qed | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1ncccn1 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -0.1,
"target": 1.42,
"change": 1.52
},
"qed": {
"source": 0.31,
"target": 0.46,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.83,
"target": 0.89,
"change": 0.06
},
"mutagenicity... | 4 | train | seen | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:063f877a848e2578 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.37, "change": 5.81}, "qed": {"source": 0.35, "target": 0.51, "change": 0.16}, "drd2": {"source": 0.49, "target": 0.8, "change": 0.31}, "bbbp": {"source": 0.84, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.37,
"change": 5.81
},
"qed": {
"source": 0.35,
"target": 0.51,
"change": 0.16
},
"drd2": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"bbbp": {
"source": 0.84,
"target": 0.84,
"change": 0
},
"mutagenicit... | 2 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:8778f307580fef8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -0.35, "change": 5.88}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.87, "target": 0.98, "chang... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)cc2)cc1 | {
"plogp": {
"source": -6.23,
"target": -0.35,
"change": 5.88
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenicit... | 1 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2ccc(F)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:e50e58d32640dbba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)c(=O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)c(=O)c1", "properties": {"plogp": {"source": -2.97, "target": -1.89, "change": 1.08}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.91, "target": 0.98, "chan... | drd2+plogp+qed | CS(=O)(=O)c1ccn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)c(=O)c1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.97,
"target": -1.89,
"change": 1.08
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenicity... | 1 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fb6ffa112bf65b7f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 </SMILES> | {"source_smiles": "CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21", "properties": {"plogp": {"source": 1.36, "target": 2.56, "change": 1.2}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity... | drd2+plogp+qed | CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21 | CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 | {
"plogp": {
"source": 1.36,
"target": 2.56,
"change": 1.2
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 0 | train | seen | CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:194d2b64ff114071 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.52, "change": 2.03}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.46, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.99, "change": 0.28}, "mutagenic... | drd2+plogp+qed | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 1.52,
"change": 2.03
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.46,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.99,
"change": 0.28
},
"mutagenici... | 4 | train | seen | CC(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | drd2+plogp+qed |
mumoinstruct:train:7394bfa1fe6d65f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 1.8, "target": 2.91, "change": 1.11}, "qed": {"source": 0.54, "target": 0.65, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.99, "change": 0.92}, "bbbp": {"source": 0.89, "target": 0.98, "c... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 1.8,
"target": 2.91,
"change": 1.11
},
"qed": {
"source": 0.54,
"target": 0.65,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.99,
"change": 0.92
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicity... | 0 | train | seen | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:3d80de13af068dcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -0.52, "target": 1.93, "change": 2.45}, "qed": {"source": 0.48, "target": 0.63, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.85, "target": 0.94, "change": 0.09}, "mut... | drd2+plogp+qed | COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": -0.52,
"target": 1.93,
"change": 2.45
},
"qed": {
"source": 0.48,
"target": 0.63,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.85,
"target": 0.94,
"change": 0.09
},
"mutagenicity"... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:a305a4cf92a8b89f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.12, "change": 1.19}, "qed": {"source": 0.61, "target": 0.87, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.91, "change": 0.... | drd2+plogp+qed | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.12,
"change": 1.19
},
"qed": {
"source": 0.61,
"target": 0.87,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.91,
"change": 0.49
},
"mutagenici... | 5 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a8f5cfcccdec2fd2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES> | {"source_smiles": "CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2", "properties": {"plogp": {"source": -0.83, "target": 2.48, "change": 3.31}, "qed": {"source": 0.31, "target": 0.67, "change": 0.36}, "drd2": {"source": 0.31, "target": 0.53, "change": 0.22}, "bbbp": {"source": 0.92, "target": 0.95, "change"... | drd2+plogp+qed | CON=C(C)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | {
"plogp": {
"source": -0.83,
"target": 2.48,
"change": 3.31
},
"qed": {
"source": 0.31,
"target": 0.67,
"change": 0.36
},
"drd2": {
"source": 0.31,
"target": 0.53,
"change": 0.22
},
"bbbp": {
"source": 0.92,
"target": 0.95,
"change": 0.03
},
"mutagenici... | 4 | train | seen | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.09, "change": 1.51}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.78, "change": 0.72}, "bbbp": {"source": 0.52, "target": 0.8, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.6,
"target": -20.09,
"change": 1.51
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.78,
"change": 0.72
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | drd2+plogp+qed |
mumoinstruct:train:655c461f2de6fe3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCn3cnnc3C2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCn3cnnc3C2)cc1", "properties": {"plogp": {"source": -0.01, "target": 1.05, "change": 1.06}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutage... | drd2+plogp+qed | Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCn3cnnc3C2)cc1 | Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -0.01,
"target": 1.05,
"change": 1.06
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenici... | 1 | train | seen | Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0273e2e9c9245f85 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(CNS(=O)(=O)N1CCOCC1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(=O)NCC(CCN1C2CCC1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 </SMILES> | {"source_smiles": "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(CNS(=O)(=O)N1CCOCC1)c1ccccc1", "properties": {"plogp": {"source": -0.5, "target": 0.5, "change": 1.0}, "qed": {"source": 0.45, "target": 0.58, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.92, "target": 0.97, "change": ... | drd2+plogp+qed | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC(CNS(=O)(=O)N1CCOCC1)c1ccccc1 | CC(=O)NCC(CCN1C2CCC1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 | {
"plogp": {
"source": -0.5,
"target": 0.5,
"change": 1
},
"qed": {
"source": 0.45,
"target": 0.58,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity": ... | 5 | train | seen | CC(=O)NCC(CCN1C2CCC1CC(n1c(C)nc3ccccc31)C2)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:24f066e8e4101f68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(C(=O)NCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cc(Br)c2ccccc12 </SMILES> | {"source_smiles": "COc1c(C(=O)NCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc12", "properties": {"plogp": {"source": 2.13, "target": 3.13, "change": 1.0}, "qed": {"source": 0.38, "target": 0.54, "change": 0.16}, "drd2": {"source": 0.25, "target": 0.96, "change": 0.71}, "bbbp": {"source": 0.86, "target": 0.96, "change... | drd2+plogp+qed | COc1c(C(=O)NCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc(Br)c2ccccc12 | COc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cc(Br)c2ccccc12 | {
"plogp": {
"source": 2.13,
"target": 3.13,
"change": 1
},
"qed": {
"source": 0.38,
"target": 0.54,
"change": 0.16
},
"drd2": {
"source": 0.25,
"target": 0.96,
"change": 0.71
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity": ... | 2 | train | seen | COc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cc(Br)c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:f6f05f86a1c9e405 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 </SMILES> | {"source_smiles": "N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1", "properties": {"plogp": {"source": 0.42, "target": 2.45, "change": 2.03}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.94, "change": 0.92}, "bbbp": {"source": 0.82, "target": 0.99, "change": 0.17}, "mutagenicity": {"s... | drd2+plogp+qed | N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1 | c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 | {
"plogp": {
"source": 0.42,
"target": 2.45,
"change": 2.03
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.94,
"change": 0.92
},
"bbbp": {
"source": 0.82,
"target": 0.99,
"change": 0.17
},
"mutagenicity... | 0 | train | seen | c1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:1a73cc5e74c214ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.33, "change": 7.09}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.25, "target": 0.8, "change": 0.55}, "bbbp": {"source": 0.9, "target": 0.97, "change": ... | drd2+plogp+qed | CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 | CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | {
"plogp": {
"source": -8.42,
"target": -1.33,
"change": 7.09
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.25,
"target": 0.8,
"change": 0.55
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicit... | 4 | train | seen | CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | drd2+plogp+qed |
mumoinstruct:train:a84507ebc46dbc69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 1.03, "change": 2.2}, "qed": {"source": 0.41, "target": 0.7, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.85, "change": 0.85}, "bbbp": {"source": 0.74, "target": 0.8, "change": 0.06}, "mutagenicity": {"source": 0.3, ... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -1.17,
"target": 1.03,
"change": 2.2
},
"qed": {
"source": 0.41,
"target": 0.7,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0.85,
"change": 0.85
},
"bbbp": {
"source": 0.74,
"target": 0.8,
"change": 0.06
},
"mutagenicity": {... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ffe7f9ab2fad3174 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -20.1, "change": 1.3}, "qed": {"source": 0.29, "target": 0.66, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.62, "target": 0.79, "... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.4,
"target": -20.1,
"change": 1.3
},
"qed": {
"source": 0.29,
"target": 0.66,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"mutagenici... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | drd2+plogp+qed |
mumoinstruct:train:d962e26661504880 | 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(CCc4cccs4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.14, "change": 2.35}, "qed": {"source": 0.22, "target": 0.42, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.61, "change": 0.54}, "bbbp": {"source": 0.95, "target": 0.97, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.14,
"change": 2.35
},
"qed": {
"source": 0.22,
"target": 0.42,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.61,
"change": 0.54
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCc4cccs4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:e4ff8a442ea24b48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -28.09, "change": 2.69}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.98, "chang... | drd2+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -28.09,
"change": 2.69
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:ed1421059ed024d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.79, "target": -19.04, "change": 5.75}, "qed": {"source": 0.24, "target": 0.66, "change": 0.42}, "drd2": {"source": 0.29, "target": 0.95, "change": 0.66}, "bbbp": {"source": 0.91, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.79,
"target": -19.04,
"change": 5.75
},
"qed": {
"source": 0.24,
"target": 0.66,
"change": 0.42
},
"drd2": {
"source": 0.29,
"target": 0.95,
"change": 0.66
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagen... | 2 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:60ad918ad6725f57 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c[nH]1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Nc1nc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c[nH]1", "properties": {"plogp": {"source": -0.02, "target": 2.11, "change": 2.13}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutag... | drd2+plogp+qed | Nc1nc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c[nH]1 | O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.02,
"target": 2.11,
"change": 2.13
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicit... | 1 | train | seen | O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d8b78dd836490886 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(C)(C)c1ccc(C(=O)N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.33, "target": 0.67, "change": 1.0}, "qed": {"source": 0.41, "target": 0.58, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.75, "cha... | drd2+plogp+qed | O=C(c1cccc([N+](=O)[O-])c1)N1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | CC(C)(C)c1ccc(C(=O)N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.33,
"target": 0.67,
"change": 1
},
"qed": {
"source": 0.41,
"target": 0.58,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)c1ccc(C(=O)N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | 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> CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 1.83, "change": 6.71}, "qed": {"source": 0.47, "target": 0.74, "change": 0.27}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "chang... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 1.83,
"change": 6.71
},
"qed": {
"source": 0.47,
"target": 0.74,
"change": 0.27
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity"... | 5 | train | seen | CS(=O)(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:55ce850c29b21683 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(C(c6ccccc6)C4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -28.06, "target": -27.04, "change": 1.02}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.99, "target": 0... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(C6C(=O)N(c7ccccc7)C(=O)C64)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(C(c6ccccc6)C4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -28.06,
"target": -27.04,
"change": 1.02
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenici... | 5 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(C(c6ccccc6)C4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:d067406a7558e848 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN=C(S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "CCN=C(S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1", "properties": {"plogp": {"source": 1.26, "target": 2.71, "change": 1.45}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.93, "target": 0.97, "change": 0.04}, "mutagenicit... | drd2+plogp+qed | CCN=C(S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 1.26,
"target": 2.71,
"change": 1.45
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity":... | 4 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | drd2+plogp+qed |
mumoinstruct:train:d962e26661504880 | 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(CCc4ccccn4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.7, "change": 1.91}, "qed": {"source": 0.22, "target": 0.46, "change": 0.24}, "drd2": {"source": 0.07, "target": 0.58, "change": 0.51}, "bbbp": {"source": 0.95, "target": 0.96, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCc4ccccn4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.7,
"change": 1.91
},
"qed": {
"source": 0.22,
"target": 0.46,
"change": 0.24
},
"drd2": {
"source": 0.07,
"target": 0.58,
"change": 0.51
},
"bbbp": {
"source": 0.95,
"target": 0.96,
"change": 0.01
},
"mutagenicity... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCc4ccccn4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:f17903d0eb969e58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.48, "target": 2.62, "change": 1.14}, "qed": {"source": 0.33, "target": 0.78, "change": 0.45}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.4... | drd2+plogp+qed | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | {
"plogp": {
"source": 1.48,
"target": 2.62,
"change": 1.14
},
"qed": {
"source": 0.33,
"target": 0.78,
"change": 0.45
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicit... | 1 | train | seen | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:92565a3f324b64ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1", "properties": {"plogp": {"source": -1.99, "target": -0.11, "change": 1.88}, "qed": {"source": 0.5, "target": 0.67, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "muta... | drd2+plogp+qed | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(CCOCCO)CC2)cc1 | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -1.99,
"target": -0.11,
"change": 1.88
},
"qed": {
"source": 0.5,
"target": 0.67,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 2 | train | seen | Cc1ccc(-[n+]2noc([O-])c2CN2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f420b3858ca37942 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1", "properties": {"plogp": {"source": 0.82, "target": 2.06, "change": 1.24}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.42, "target": 0.65, "change": 0.23}, "bbbp": {"source": 0.85, "target": 0.99, "change": 0.14}, "mu... | drd2+plogp+qed | NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 | {
"plogp": {
"source": 0.82,
"target": 2.06,
"change": 1.24
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenicit... | 1 | train | seen | c1ccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b0f3af27b75652da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(N)CCCc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a vali... | <SMILES> CN(CCCc1ccccc1)CCCc1ccccc1 </SMILES> | {"source_smiles": "CN(N)CCCc1ccccc1", "properties": {"plogp": {"source": 0.84, "target": 3.1, "change": 2.26}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutagenicity": {"source": 0.51, "ta... | drd2+plogp+qed | CN(N)CCCc1ccccc1 | CN(CCCc1ccccc1)CCCc1ccccc1 | {
"plogp": {
"source": 0.84,
"target": 3.1,
"change": 2.26
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | CN(CCCc1ccccc1)CCCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:63a78f6ebd78a8a2 | 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> CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -18.45, "change": 6.11}, "qed": {"source": 0.32, "target": 0.61, "change": 0.29}, "drd2": {"source": 0.49, "target": 0.85, "change": 0.36}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.56,
"target": -18.45,
"change": 6.11
},
"qed": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"drd2": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"bbbp": {
"source": 0.85,
"target": 0.98,
"change": 0.13
},
"mutagen... | 4 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | 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> COc1ccc(CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.26, "change": 2.47}, "qed": {"source": 0.22, "target": 0.42, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.62, "change": 0.55}, "bbbp": {"source": 0.95, "target": 0.88, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | COc1ccc(CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.26,
"change": 2.47
},
"qed": {
"source": 0.22,
"target": 0.42,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.62,
"change": 0.55
},
"bbbp": {
"source": 0.95,
"target": 0.88,
"change": -0.07
},
"mutagenicit... | 4 | train | seen | COc1ccc(CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f1338d20b0d0fb8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.67, "target": 0.89, "change": 2.56}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.3, "target": 0.65, "change": 0.35}, "bbbp": {"source": 0.99, "target": 0.99, "change... | drd2+plogp+qed | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5Cc5ccccc54)CC3)CC2)ccn1 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.67,
"target": 0.89,
"change": 2.56
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.3,
"target": 0.65,
"change": 0.35
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 1 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:0cd949f02a63e56a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(N)c(OC)c(OC)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(N)c(OC)c(OC)c1", "properties": {"plogp": {"source": 0.66, "target": 2.12, "change": 1.46}, "qed": {"source": 0.3, "target": 0.44, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.58, "target": 0.52, ... | drd2+plogp+qed | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(N)c(OC)c(OC)c1 | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.66,
"target": 2.12,
"change": 1.46
},
"qed": {
"source": 0.3,
"target": 0.44,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.58,
"target": 0.52,
"change": -0.06
},
"mutagenicit... | 2 | train | seen | COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:f823a5434c334885 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(O)CCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1 </SMILES> | {"source_smiles": "CC(C)(O)CCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1", "properties": {"plogp": {"source": 0.32, "target": 1.37, "change": 1.05}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.8, "target": 0.97, "change": 0.17}, "muta... | drd2+plogp+qed | CC(C)(O)CCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1 | CC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1 | {
"plogp": {
"source": 0.32,
"target": 1.37,
"change": 1.05
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.8,
"target": 0.97,
"change": 0.17
},
"mutagenicity... | 5 | train | seen | CC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7ff20a5d2e363eb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": 0.51, "target": 1.52, "change": 1.01}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.8, "change": 0.7}, "bbbp": {"source": 0.61, "target": 0.84, "change": 0.23}, "mu... | drd2+plogp+qed | CS(=O)(=O)Nc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": 0.51,
"target": 1.52,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.8,
"change": 0.7
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 2 | train | seen | CCc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a43a2fe5f07f4191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 0.95, "change": 1.5}, "qed": {"source": 0.18, "target": 0.66, "change": 0.48}, "drd2": {"source": 0.32, "target": 0.71, "change": 0.39}, "bbbp": {"source": 0.33, "target": 0.41, "change": 0.08}, "mutagenicity... | drd2+plogp+qed | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.55,
"target": 0.95,
"change": 1.5
},
"qed": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"drd2": {
"source": 0.32,
"target": 0.71,
"change": 0.39
},
"bbbp": {
"source": 0.33,
"target": 0.41,
"change": 0.08
},
"mutagenicit... | 4 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:8bd193e49df295f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.58, "target": 2.84, "change": 2.26}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.14, "target": 0.99, "change": 0.85}, "bbbp": {"source": 0.9, "target": 0.99, "change": 0.09}, "mutageni... | drd2+plogp+qed | NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.58,
"target": 2.84,
"change": 2.26
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.14,
"target": 0.99,
"change": 0.85
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenicity... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:d7f317a1ad721684 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CCCN(CCC(=O)Nc2ccc3c(c2)CCC3)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C1CCCN(CCC(=O)Nc2ccc3c(c2)CCC3)C1", "properties": {"plogp": {"source": 1.03, "target": 2.05, "change": 1.02}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicit... | drd2+plogp+qed | CCOC(=O)C1CCCN(CCC(=O)Nc2ccc3c(c2)CCC3)C1 | CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1 | {
"plogp": {
"source": 1.03,
"target": 2.05,
"change": 1.02
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": ... | 4 | train | seen | CC1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1 | drd2+plogp+qed |
mumoinstruct:train:1a73cc5e74c214ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.22, "change": 7.2}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.25, "target": 0.73, "change": 0.48}, "bbbp": {"source": 0.9, "target": 0.93, "change": ... | drd2+plogp+qed | CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 | COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | {
"plogp": {
"source": -8.42,
"target": -1.22,
"change": 7.2
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.25,
"target": 0.73,
"change": 0.48
},
"bbbp": {
"source": 0.9,
"target": 0.93,
"change": 0.03
},
"mutagenicit... | 4 | train | seen | COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | drd2+plogp+qed |
mumoinstruct:train:e0eff2e17c56adad | 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(-c6cccs6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.36, "target": -26.46, "change": 1.9}, "qed": {"source": 0.59, "target": 0.8, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.53, "change": 0.44}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "mu... | drd2+plogp+qed | CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(-c6cccs6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.36,
"target": -26.46,
"change": 1.9
},
"qed": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.53,
"change": 0.44
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenic... | 0 | train | seen | CN1CCC23c4c5ccc(-c6cccs6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:e1267cd17ee8c9a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ncc(N2CCNCC2)cc1OCC1CCCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 </SMILES> | {"source_smiles": "c1ncc(N2CCNCC2)cc1OCC1CCCN1", "properties": {"plogp": {"source": -1.04, "target": 0.67, "change": 1.71}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.41, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "mutagenicity": {"source... | drd2+plogp+qed | c1ncc(N2CCNCC2)cc1OCC1CCCN1 | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | {
"plogp": {
"source": -1.04,
"target": 0.67,
"change": 1.71
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.41,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | c1ccc2c(c1)CCN2c1cncc(OCC2CCCN2)c1 | drd2+plogp+qed |
mumoinstruct:train:3e4154a24e06811e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CCNC(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.53, "target": 1.01, "change": 1.54}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.81, "target": 0.52, "change": -0.29}, "mutagenicity": {"source":... | drd2+plogp+qed | CCNC(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.53,
"target": 1.01,
"change": 1.54
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.81,
"target": 0.52,
"change": -0.29
},
"mutagenicity": ... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b720c0ef3f87e3f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 2.76, "change": 3.07}, "qed": {"source": 0.3, "target": 0.82, "change": 0.52}, "drd2": {"source": 0.2, "target": 0.63, "change": 0.43}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.31,
"target": 2.76,
"change": 3.07
},
"qed": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"drd2": {
"source": 0.2,
"target": 0.63,
"change": 0.43
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity": ... | 5 | train | seen | COc1ccccc1N1CCN(Cc2ccc(Br)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f6d5b6f473f0ee9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.28, "change": 1.2}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.84, "change": 0.57}, "bbbp": {"source": 0.55, "target": 0.79, "change": 0.... | drd2+plogp+qed | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.28,
"change": 1.2
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.84,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | drd2+plogp+qed |
mumoinstruct:train:27fd9055ab5eb5d8 | 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(CC(C)=NO)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21", "properties": {"plogp": {"source": 0.21, "target": 1.21, "change": 1.0}, "qed": {"source": 0.46, "target": 0.61, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.34, "change": 0.31}, "bbbp": {"source": 0.34, "target": 0.39, "change": 0.05}, "... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": 0.21,
"target": 1.21,
"change": 1
},
"qed": {
"source": 0.46,
"target": 0.61,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.34,
"change": 0.31
},
"bbbp": {
"source": 0.34,
"target": 0.39,
"change": 0.05
},
"mutagenicity":... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:9e991b25159eb969 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -26.85, "change": 2.33}, "qed": {"source": 0.16, "target": 0.84, "change": 0.68}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.85,
"change": 2.33
},
"qed": {
"source": 0.16,
"target": 0.84,
"change": 0.68
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:b2fbd91eedff2ed4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(c1ccc(O)c(O)c1)S(=O)(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CNCC(C)c1ccc(O)c(O)c1 </SMILES> | {"source_smiles": "CNCC(c1ccc(O)c(O)c1)S(=O)(=O)O", "properties": {"plogp": {"source": -1.49, "target": -0.11, "change": 1.38}, "qed": {"source": 0.45, "target": 0.62, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.53, "change": 0.45}, "bbbp": {"source": 0.33, "target": 0.4, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | CNCC(c1ccc(O)c(O)c1)S(=O)(=O)O | CNCC(C)c1ccc(O)c(O)c1 | {
"plogp": {
"source": -1.49,
"target": -0.11,
"change": 1.38
},
"qed": {
"source": 0.45,
"target": 0.62,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.53,
"change": 0.45
},
"bbbp": {
"source": 0.33,
"target": 0.4,
"change": 0.07
},
"mutagenici... | 5 | train | seen | CNCC(C)c1ccc(O)c(O)c1 | drd2+plogp+qed |
mumoinstruct:train:27de170c806f281f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc21", "properties": {"plogp": {"source": 1.72, "target": 2.96, "change": 1.24}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.87, "change": 0.7}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mutagenicity":... | drd2+plogp+qed | C[N+](C)(C)NCCN1c2ccccc2Sc2ccc(Cl)cc21 | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"plogp": {
"source": 1.72,
"target": 2.96,
"change": 1.24
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.87,
"change": 0.7
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity": ... | 5 | train | seen | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | drd2+plogp+qed |
mumoinstruct:train:87a06af3691e5c49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1", "properties": {"plogp": {"source": 0.24, "target": 1.53, "change": 1.29}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.85, "target": 0.97, "change": 0.12}, "mutagenic... | drd2+plogp+qed | CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.24,
"target": 1.53,
"change": 1.29
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicity... | 4 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:022ab50f227e3d5f | 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)CCCc2ccccc2)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": 2.06, "change": 1.18}, "qed": {"source": 0.24, "target": 0.37, "change": 0.13}, "drd2": {"source": 0.19, "target": 0.7, "change": 0.51}, "bbbp": {"source": 0.9, "target": 0.88, "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)CCCc2ccccc2)CC1 | {
"plogp": {
"source": 0.88,
"target": 2.06,
"change": 1.18
},
"qed": {
"source": 0.24,
"target": 0.37,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 0.7,
"change": 0.51
},
"bbbp": {
"source": 0.9,
"target": 0.88,
"change": -0.02
},
"mutagenicity... | 1 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7aabd0e537a9e514 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.24, "target": 1.3, "change": 1.06}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.38, "target": 0.9, "change": 0.52}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "muta... | drd2+plogp+qed | COC(CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.24,
"target": 1.3,
"change": 1.06
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.38,
"target": 0.9,
"change": 0.52
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity":... | 1 | train | seen | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:715fced175ae6e86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.64, "change": 10.54}, "qed": {"source": 0.16, "target": 0.53, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.64,
"change": 10.54
},
"qed": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"mutageni... | 0 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | 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> CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2", "properties": {"plogp": {"source": -1.97, "target": 0.79, "change": 2.76}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.11, "target": 0.79, "change": 0.68}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 | CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 | {
"plogp": {
"source": -1.97,
"target": 0.79,
"change": 2.76
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.11,
"target": 0.79,
"change": 0.68
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 1 | train | seen | CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:58bbbed70ffff29c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.02, "change": 1.34}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.67, "change": 0.52}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "m... | drd2+plogp+qed | CS(=O)(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.02,
"change": 1.34
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.67,
"change": 0.52
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | drd2+plogp+qed |
mumoinstruct:train:7cb37917dff36ef3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)S(=O)(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)S(=O)(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.77, "target": 1.01, "change": 1.78}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.38, "target": 0.52, "change": 0.14}, "mutagenicity": {"so... | drd2+plogp+qed | CC(C)S(=O)(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.77,
"target": 1.01,
"change": 1.78
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"mutagenicity": ... | 0 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:8d5221238d97df73 | 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)OC(C)OC(C)=O)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <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)OC(C)OC(C)=O)CC3)cc21", "properties": {"plogp": {"source": -0.16, "target": 1.67, "change": 1.83}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.51, "target": 0.56, "change":... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)OC(C)=O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.16,
"target": 1.67,
"change": 1.83
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.51,
"target": 0.56,
"change": 0.05
},
"mutagenicity":... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:f7524994df28861b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=Cc2ccccc2)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=Cc2ccccc2)C=CC3C1C5", "properties": {"plogp": {"source": -26.59, "target": -20.45, "change": 6.14}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.12, "target": 0.44, "change": 0.32}, "bbbp": {"source": 0.91, "target": 0.99, "change": 0.08}... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=Cc2ccccc2)C=CC3C1C5 | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -26.59,
"target": -20.45,
"change": 6.14
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0.12,
"target": 0.44,
"change": 0.32
},
"bbbp": {
"source": 0.91,
"target": 0.99,
"change": 0.08
},
"mutagenici... | 2 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | 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(Cc1ccncc1)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": -20.2, "change": 1.4}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.63, "change": 0.57}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.2,
"change": 1.4
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.63,
"change": 0.57
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 4 | train | seen | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:5713efd2ba57bf6d | 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(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.57, "target": 1.79, "change": 2.36}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.94, "target": 0.94, "change": 0.0}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.57,
"target": 1.79,
"change": 2.36
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenicity":... | 5 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | 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)(c1ccccc1Cl)N1CCOc2c(N3CCNCC3)cccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21", "properties": {"plogp": {"source": -0.32, "target": 0.75, "change": 1.07}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.73, "change": 0.59}, "bbbp": {"source": 0.8, "target": 0.89, "change": 0.09}, ... | drd2+plogp+qed | CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21 | O=S(=O)(c1ccccc1Cl)N1CCOc2c(N3CCNCC3)cccc21 | {
"plogp": {
"source": -0.32,
"target": 0.75,
"change": 1.07
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.73,
"change": 0.59
},
"bbbp": {
"source": 0.8,
"target": 0.89,
"change": 0.09
},
"mutagenicit... | 4 | train | seen | O=S(=O)(c1ccccc1Cl)N1CCOc2c(N3CCNCC3)cccc21 | 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> O=C(CC1CC1)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": 2.94, "change": 7.64}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.69, "change": 0.65}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(CC1CC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.94,
"change": 7.64
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.69,
"change": 0.65
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | O=C(CC1CC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0e1733b7839121ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1ccc(O)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1ccc(O)cc12", "properties": {"plogp": {"source": -0.83, "target": 0.4, "change": 1.23}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.33, "target": 0.89, "change": 0.56}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"sourc... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1ccc(O)cc12 | CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 | {
"plogp": {
"source": -0.83,
"target": 0.4,
"change": 1.23
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.33,
"target": 0.89,
"change": 0.56
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenici... | 0 | train | seen | CN1CCC2(CCc3ccccc3)c3cc(O)ccc3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:64565760428cf03a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NN=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(=O)NN=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.09, "target": -19.89, "change": 1.2}, "qed": {"source": 0.57, "target": 0.81, "change": 0.24}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03... | drd2+plogp+qed | NC(=O)NN=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.09,
"target": -19.89,
"change": 1.2
},
"qed": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutageni... | 2 | train | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:9ba2a68bfb93d8ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1", "properties": {"plogp": {"source": -2.5, "target": 0.04, "change": 2.54}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutagenici... | drd2+plogp+qed | COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | {
"plogp": {
"source": -2.5,
"target": 0.04,
"change": 2.54
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicit... | 0 | train | seen | COc1cccc(-c2n[nH]cc2CNC2CCCN(C)C2)c1 | drd2+plogp+qed |
mumoinstruct:train:c99807ed1157ec62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1", "properties": {"plogp": {"source": -1.62, "target": 1.05, "change": 2.67}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.32, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.93, "change": 0.71}, "mu... | drd2+plogp+qed | CC[NH+]1CCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)CC1 | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | {
"plogp": {
"source": -1.62,
"target": 1.05,
"change": 2.67
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.32,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.93,
"change": 0.71
},
"mutagenici... | 0 | train | seen | CC1CCCN(CCC(=O)NC(C)c2ccc(-c3cncnc3)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:4cf0d3bf09cc75e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": 1.04, "target": 3.2, "change": 2.16}, "qed": {"source": 0.31, "target": 0.54, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.98, "change": 0.97}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32... | drd2+plogp+qed | COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.04,
"target": 3.2,
"change": 2.16
},
"qed": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.98,
"change": 0.97
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b6023196c71319d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1", "properties": {"plogp": {"source": 0.53, "target": 2.08, "change": 1.55}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.43, "target": 0.64, "change": 0.21}, "bbbp": {"source": 0.89, "target": 0.97, "... | drd2+plogp+qed | COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 | O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | {
"plogp": {
"source": 0.53,
"target": 2.08,
"change": 1.55
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.43,
"target": 0.64,
"change": 0.21
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicit... | 4 | train | seen | O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:26aa97de5771429b | 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]c5ccccc5c4CC4(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": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.73,... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:5e991ef42a484a0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.86, "target": 0.31, "change": 1.17}, "qed": {"source": 0.34, "target": 0.47, "change": 0.13}, "drd2": {"source": 0.08, "target": 0.46, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.77, "change... | drd2+plogp+qed | O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.86,
"target": 0.31,
"change": 1.17
},
"qed": {
"source": 0.34,
"target": 0.47,
"change": 0.13
},
"drd2": {
"source": 0.08,
"target": 0.46,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.77,
"change": 0.1
},
"mutagenicit... | 1 | train | seen | OC(CN1CCN(CCCOc2ccccc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:83c165c18ef47605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)C(C(=O)N2CCOCC2)CN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CCN1 </SMILES> | {"source_smiles": "CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)C(C(=O)N2CCOCC2)CN1", "properties": {"plogp": {"source": -1.24, "target": -0.06, "change": 1.18}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.42, "change": 0.37}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0... | drd2+plogp+qed | CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)C(C(=O)N2CCOCC2)CN1 | CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CCN1 | {
"plogp": {
"source": -1.24,
"target": -0.06,
"change": 1.18
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.42,
"change": 0.37
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenici... | 1 | train | seen | CC1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:b823e40ab2bef82a | 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> CC(C)(C)CC(=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": 1.44, "change": 2.46}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.78, "change": 0.5}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.44,
"change": 2.46
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.78,
"change": 0.5
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6c3869133e765842 | 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)CC1CN </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": "CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN", "properties": {"plogp": {"source": -0.77, "target": 0.75, "change": 1.52}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.76, "target": 0.67, "change": -0.0... | drd2+plogp+qed | CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.77,
"target": 0.75,
"change": 1.52
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.76,
"target": 0.67,
"change": -0.09
},
"mutagenici... | 5 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:f0281d9dbad48117 | 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)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -30.08, "target": -27.85, "change": 2.23}, "qed": {"source": 0.37, "target": 0.7, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.56, "target": 0.96, "change": ... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(CO)C(O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.08,
"target": -27.85,
"change": 2.23
},
"qed": {
"source": 0.37,
"target": 0.7,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.56,
"target": 0.96,
"change": 0.4
},
"mutagenic... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:4eec49ab31fa64f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -0.21, "target": 1.02, "change": 1.23}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.17, "target": 0.87, "change": 0.7}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": -0.21,
"target": 1.02,
"change": 1.23
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.17,
"target": 0.87,
"change": 0.7
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c6562c8d33d2d447 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[S+]([O-])CCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC[S+]([O-])CCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.65, "target": 1.25, "change": 2.9}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.49, "target": 0.51, "change": 0.02}, "mutagenicity": {"sour... | drd2+plogp+qed | CC[S+]([O-])CCNCC(O)COc1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.65,
"target": 1.25,
"change": 2.9
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.49,
"target": 0.51,
"change": 0.02
},
"mutagenicity":... | 5 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:4adcd88291be3f9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.11, "target": 1.53, "change": 1.42}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.86, "target": 0.97, "change": 0.11}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.11,
"target": 1.53,
"change": 1.42
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenicity... | 1 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:fd9af80abea26acb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -0.75, "target": 0.33, "change": 1.08}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.27, "target": 0.59, "change": 0.32}, "bbbp": {"source": 0.85, "target": 0.93, "change": ... | drd2+plogp+qed | CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.75,
"target": 0.33,
"change": 1.08
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0.27,
"target": 0.59,
"change": 0.32
},
"bbbp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"mutagenici... | 2 | train | seen | CCC1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f844b4483735abde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(=O)(=O)C(F)(F)F)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) ... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.36, "target": 1.62, "change": 1.26}, "qed": {"source": 0.38, "target": 0.55, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.39, "change": 0.23}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | {
"plogp": {
"source": 0.36,
"target": 1.62,
"change": 1.26
},
"qed": {
"source": 0.38,
"target": 0.55,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.39,
"change": 0.23
},
"bbbp": {
"source": 0.84,
"target": 0.93,
"change": 0.09
},
"mutagenicit... | 2 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:ae5573cb163de112 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1", "properties": {"plogp": {"source": 0.29, "target": 2.95, "change": 2.66}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.21, "target": 0.45, "change": 0.24}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, ... | drd2+plogp+qed | Cc1cccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 0.29,
"target": 2.95,
"change": 2.66
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.21,
"target": 0.45,
"change": 0.24
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 0 | train | seen | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fe3aa7fb5217d965 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "COc1cccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1", "properties": {"plogp": {"source": 0.59, "target": 1.6, "change": 1.01}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.24, "target": 0.49, "change": 0.25}, "bbbp": {"source": 0.86, "target": 0.93, "cha... | drd2+plogp+qed | COc1cccc(C2(O)CCC(N3CC(NC(=O)CNc4ncnc5ccc(C(F)(F)F)cc45)C3)CC2)n1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": 0.59,
"target": 1.6,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.24,
"target": 0.49,
"change": 0.25
},
"bbbp": {
"source": 0.86,
"target": 0.93,
"change": 0.07
},
"mutagenicity... | 0 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:ab247fb8cb3f4ca8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> c1ccc(CN2CCN(c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "CN1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.43, "target": 2.55, "change": 1.12}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.93, "change": 0.91}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"source": 0.05, ... | drd2+plogp+qed | CN1CCN(Cc2ccccc2)CC1 | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.43,
"target": 2.55,
"change": 1.12
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.93,
"change": 0.91
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": ... | 1 | train | seen | c1ccc(CN2CCN(c3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3cb41285030aa2ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.13, "target": 0.9, "change": 1.03}, "qed": {"source": 0.54, "target": 0.89, "change": 0.35}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.48, "target": 0.55, "chang... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CC[N+](=O)[O-])CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.13,
"target": 0.9,
"change": 1.03
},
"qed": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.48,
"target": 0.55,
"change": 0.07
},
"mutagenicity":... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:499aad39010be2e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(N2CCN(C)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Cc1cccc(C)c1-c1cccc(N2CCN(C)CC2)c1 </SMILES> | {"source_smiles": "Cc1cccc(N2CCN(C)CC2)c1", "properties": {"plogp": {"source": 1.42, "target": 2.47, "change": 1.05}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | Cc1cccc(N2CCN(C)CC2)c1 | Cc1cccc(C)c1-c1cccc(N2CCN(C)CC2)c1 | {
"plogp": {
"source": 1.42,
"target": 2.47,
"change": 1.05
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 2 | train | seen | Cc1cccc(C)c1-c1cccc(N2CCN(C)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:dd49f022f8167308 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(NC(=O)CS)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(C)C2C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(NC(=O)CS)C1C5", "properties": {"plogp": {"source": -28.33, "target": -20.62, "change": 7.71}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.41, "change": 0.32}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(NC(=O)CS)C1C5 | COC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(C)C2C5 | {
"plogp": {
"source": -28.33,
"target": -20.62,
"change": 7.71
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.41,
"change": 0.32
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagen... | 0 | train | seen | COC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(C)C2C5 | drd2+plogp+qed |
mumoinstruct:train:22f2427d947a13b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.68, "change": 1.16}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.96, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.92, "change"... | drd2+plogp+qed | CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.52,
"target": 1.68,
"change": 1.16
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.96,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:863b286c1ba7bc49 | 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)NC(C)c2ccccc2)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": 1.16, "change": 1.62}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.8, "target": 0.75, "change": -0.05}, "muta... | drd2+plogp+qed | CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)NC(C)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -0.46,
"target": 1.16,
"change": 1.62
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.8,
"target": 0.75,
"change": -0.05
},
"mutagenici... | 5 | train | seen | CCn1cc(C(=O)NC(C)c2ccccc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | 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> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCOC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.02, "change": 6.72}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.94, "target": 0.97, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCOC1 | {
"plogp": {
"source": -4.7,
"target": 2.02,
"change": 6.72
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity... | 5 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCCOC1 | drd2+plogp+qed |
mumoinstruct:train:3e7fbaf6706d8e62 | 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(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -0.42, "target": 0.62, "change": 1.04}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.18, "target": 0.96, "change": 0.78}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, "... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -0.42,
"target": 0.62,
"change": 1.04
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.18,
"target": 0.96,
"change": 0.78
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicit... | 5 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.