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:7e34fa141a06fdc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1", "properties": {"plogp": {"source": 0.75, "target": 1.88, "change": 1.13}, "qed": {"source": 0.26, "target": 0.4, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.95, "change": 0.68}, "bbbp": {"source": 0.88, "target": 0.84, "change... | drd2+plogp+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": 0.75,
"target": 1.88,
"change": 1.13
},
"qed": {
"source": 0.26,
"target": 0.4,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.95,
"change": 0.68
},
"bbbp": {
"source": 0.88,
"target": 0.84,
"change": -0.04
},
"mutagenicit... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:99ad7342d1867404 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 </SMILES> | {"source_smiles": "COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1", "properties": {"plogp": {"source": 1.21, "target": 2.27, "change": 1.06}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.81, "change": 0.75}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutage... | drd2+plogp+qed | COCCNC(=O)c1cccc(OC2CCN(Cc3ccccc3OCCO)CC2)c1 | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | {
"plogp": {
"source": 1.21,
"target": 2.27,
"change": 1.06
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.81,
"change": 0.75
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | COCCNC(=O)c1cccc(OC2CCN(Cc3ccc(Cl)c(F)c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:ee2303519fc9a44c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.48, "change": 1.49}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutag... | drd2+plogp+qed | OC(COc1ccc(F)cc1)CN1CCN(CC(O)COc2ccc(F)cc2)CC1 | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.01,
"target": 1.48,
"change": 1.49
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicity... | 5 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d740390e5b6bd47d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)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(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.01, "target": 1.09, "change": 1.08}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.17, "target": 0.81, "change": 0.64}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}, "... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.09,
"change": 1.08
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.17,
"target": 0.81,
"change": 0.64
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:be46dd90bbfd5490 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc2c1CCC(=O)C2=Cc1ccc([N+](=O)[O-])cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cccc2c1CCC(=O)C2=Cc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "COc1cccc2c1CCC(=O)C2=Cc1ccc([N+](=O)[O-])cc1", "properties": {"plogp": {"source": 1.93, "target": 2.93, "change": 1.0}, "qed": {"source": 0.49, "target": 0.72, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.92, "target": 0.87, "change": -0.05}, "mutagen... | drd2+plogp+qed | COc1cccc2c1CCC(=O)C2=Cc1ccc([N+](=O)[O-])cc1 | COc1cccc2c1CCC(=O)C2=Cc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 1.93,
"target": 2.93,
"change": 1
},
"qed": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.92,
"target": 0.87,
"change": -0.05
},
"mutagenicity": {... | 2 | train | seen | COc1cccc2c1CCC(=O)C2=Cc1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:c3f1436e12cec293 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(CCNCc3ccc(C=CC(=O)NO)cc3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCNCc3ccc(C=CC(=O)NO)cc3)c2c1", "properties": {"plogp": {"source": 1.51, "target": 2.54, "change": 1.03}, "qed": {"source": 0.21, "target": 0.68, "change": 0.47}, "drd2": {"source": 0.11, "target": 0.31, "change": 0.2}, "bbbp": {"source": 0.82, "target": 0.89, "change": 0.07}, "mutagen... | drd2+plogp+qed | COc1ccc2[nH]cc(CCNCc3ccc(C=CC(=O)NO)cc3)c2c1 | COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1 | {
"plogp": {
"source": 1.51,
"target": 2.54,
"change": 1.03
},
"qed": {
"source": 0.21,
"target": 0.68,
"change": 0.47
},
"drd2": {
"source": 0.11,
"target": 0.31,
"change": 0.2
},
"bbbp": {
"source": 0.82,
"target": 0.89,
"change": 0.07
},
"mutagenicity... | 2 | train | seen | COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:138a730a7629d4c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ccccc1N1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> Cc1ccc(Sc2ccccc2N2CCNCC2)cc1 </SMILES> | {"source_smiles": "CSc1ccccc1N1CCNCC1", "properties": {"plogp": {"source": 0.84, "target": 2.13, "change": 1.29}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.69, "change": 0.66}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.16, "... | drd2+plogp+qed | CSc1ccccc1N1CCNCC1 | Cc1ccc(Sc2ccccc2N2CCNCC2)cc1 | {
"plogp": {
"source": 0.84,
"target": 2.13,
"change": 1.29
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.69,
"change": 0.66
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 2 | train | seen | Cc1ccc(Sc2ccccc2N2CCNCC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7940dc67cd84e2fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.19, "change": 1.43}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.27, "target": 0.9, "change": 0.63}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mu... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 | {
"plogp": {
"source": 0.76,
"target": 2.19,
"change": 1.43
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.27,
"target": 0.9,
"change": 0.63
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity"... | 2 | train | seen | COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:031a8930a9ede52a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1", "properties": {"plogp": {"source": 0.61, "target": 1.98, "change": 1.37}, "qed": {"source": 0.35, "target": 0.48, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.36, "change": 0.36}, "bbbp": {"source": 0.6, "target": 0.82, "change": ... | drd2+plogp+qed | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc([N+](=O)[O-])cc43)cc2)CC1 | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 | {
"plogp": {
"source": 0.61,
"target": 1.98,
"change": 1.37
},
"qed": {
"source": 0.35,
"target": 0.48,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.36,
"change": 0.36
},
"bbbp": {
"source": 0.6,
"target": 0.82,
"change": 0.22
},
"mutagenicity": ... | 2 | train | seen | CN1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:601b00554f442307 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)(C)c1ccc(C(CCN2CCN(c3ccccc3)CC2)OC(N)=O)cc1 </SMILES> | {"source_smiles": "NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1", "properties": {"plogp": {"source": 0.94, "target": 1.95, "change": 1.01}, "qed": {"source": 0.58, "target": 0.79, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, ... | drd2+plogp+qed | NC(=O)OC(CCN1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 | CC(C)(C)c1ccc(C(CCN2CCN(c3ccccc3)CC2)OC(N)=O)cc1 | {
"plogp": {
"source": 0.94,
"target": 1.95,
"change": 1.01
},
"qed": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | CC(C)(C)c1ccc(C(CCN2CCN(c3ccccc3)CC2)OC(N)=O)cc1 | drd2+plogp+qed |
mumoinstruct:train:128ad75ad69612d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC1C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC1C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -2.48, "target": 2.56, "change": 5.04}, "qed": {"source": 0.33, "target": 0.52, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.88, "target"... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC1C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -2.48,
"target": 2.56,
"change": 5.04
},
"qed": {
"source": 0.33,
"target": 0.52,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.88,
"target": 0.83,
"change": -0.05
},
"mutagenic... | 4 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:32e3311ddfbc3a13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.35, "change": 1.28}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.45, "target": 0.55, "change": 0.1}, "... | drd2+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.35,
"change": 1.28
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"mutagenicity": ... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:b225196e724e03c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.72, "target": 0.35, "change": 1.07}, "qed": {"source": 0.44, "target": 0.76, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.28, "change": 0.22}, "bbbp": {"source": 0.55, "target": 0.55,... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.72,
"target": 0.35,
"change": 1.07
},
"qed": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.28,
"change": 0.22
},
"bbbp": {
"source": 0.55,
"target": 0.55,
"change": 0
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:5fcf84e1cf993e81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc(O)nc(N)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CN1CCN(c2cc(-c3ccncc3)nc(N)n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc(O)nc(N)n2)CC1", "properties": {"plogp": {"source": -1.21, "target": 0.1, "change": 1.31}, "qed": {"source": 0.65, "target": 0.87, "change": 0.22}, "drd2": {"source": 0.19, "target": 0.7, "change": 0.51}, "bbbp": {"source": 0.85, "target": 0.85, "change": 0.0}, "mutagenicity": {"source": 0... | drd2+plogp+qed | CN1CCN(c2cc(O)nc(N)n2)CC1 | CN1CCN(c2cc(-c3ccncc3)nc(N)n2)CC1 | {
"plogp": {
"source": -1.21,
"target": 0.1,
"change": 1.31
},
"qed": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"drd2": {
"source": 0.19,
"target": 0.7,
"change": 0.51
},
"bbbp": {
"source": 0.85,
"target": 0.85,
"change": 0
},
"mutagenicity": ... | 5 | train | seen | CN1CCN(c2cc(-c3ccncc3)nc(N)n2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ac4d06a6887ecefa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.95, "target": -0.83, "change": 1.12}, "qed": {"source": 0.44, "target": 0.66, "change": 0.22}, "drd2": {"source": 0.11, "target": 0.33, "change": 0.22}, "bbbp": {"source": 0.89, "target": 0.98, "change... | drd2+plogp+qed | O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.95,
"target": -0.83,
"change": 1.12
},
"qed": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"drd2": {
"source": 0.11,
"target": 0.33,
"change": 0.22
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenic... | 5 | train | seen | CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:74878d1e97a81040 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.67, "target": 2.68, "change": 1.01}, "qed": {"source": 0.25, "target": 0.37, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.96, "change": 0.65}, "bbbp": {"source": 0.38, "target": 0.62, "chang... | drd2+plogp+qed | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.68,
"change": 1.01
},
"qed": {
"source": 0.25,
"target": 0.37,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.96,
"change": 0.65
},
"bbbp": {
"source": 0.38,
"target": 0.62,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0bdb1101d329af0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1", "properties": {"plogp": {"source": -1.34, "target": 0.02, "change": 1.36}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.17, "target": 0.38, "change": 0.21}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutagenicity":... | drd2+plogp+qed | C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1 | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.34,
"target": 0.02,
"change": 1.36
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0.17,
"target": 0.38,
"change": 0.21
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 1 | train | seen | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:028691ce95041256 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(OC)cc6)nn5)c4C2(CCN3C)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O </SMILES> | {"source_smiles": "COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(OC)cc6)nn5)c4C2(CCN3C)CC1=O", "properties": {"plogp": {"source": -7.97, "target": -6.96, "change": 1.01}, "qed": {"source": 0.44, "target": 0.6, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.83, "target": 0.98, "cha... | drd2+plogp+qed | COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc(OC)cc6)nn5)c4C2(CCN3C)CC1=O | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | {
"plogp": {
"source": -7.97,
"target": -6.96,
"change": 1.01
},
"qed": {
"source": 0.44,
"target": 0.6,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenici... | 0 | train | seen | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | drd2+plogp+qed |
mumoinstruct:train:5718657470645f23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 </SMILES> | {"source_smiles": "OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 0.72, "target": 1.81, "change": 1.09}, "qed": {"source": 0.48, "target": 0.81, "change": 0.33}, "drd2": {"source": 0.18, "target": 0.56, "change": 0.38}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "... | drd2+plogp+qed | OC(COCc1ccc(Cl)cc1)CN1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | {
"plogp": {
"source": 0.72,
"target": 1.81,
"change": 1.09
},
"qed": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"drd2": {
"source": 0.18,
"target": 0.56,
"change": 0.38
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicit... | 0 | train | seen | OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:cc30a8a7b7a11133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -19.11, "change": 1.23}, "qed": {"source": 0.16, "target": 0.56, "change": 0.4}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0.... | drd2+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -19.11,
"change": 1.23
},
"qed": {
"source": 0.16,
"target": 0.56,
"change": 0.4
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutageni... | 2 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:25aaa23872648482 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1COc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3C(F)(F)F)c2C(=O)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 </SMILES> | {"source_smiles": "CCC1COc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3C(F)(F)F)c2C(=O)N1", "properties": {"plogp": {"source": -2.32, "target": 0.87, "change": 3.19}, "qed": {"source": 0.33, "target": 0.56, "change": 0.23}, "drd2": {"source": 0.14, "target": 0.51, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0... | drd2+plogp+qed | CCC1COc2cccc(Oc3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3C(F)(F)F)c2C(=O)N1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | {
"plogp": {
"source": -2.32,
"target": 0.87,
"change": 3.19
},
"qed": {
"source": 0.33,
"target": 0.56,
"change": 0.23
},
"drd2": {
"source": 0.14,
"target": 0.51,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"mutagenici... | 5 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(OCC2CCCO2)n1 | drd2+plogp+qed |
mumoinstruct:train:6f6df171a04e7961 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -18.34, "change": 6.49}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.34, "target": 0.6, "change": 0.26}, "bbbp": {"source": 0.93, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | {
"plogp": {
"source": -24.83,
"target": -18.34,
"change": 6.49
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.34,
"target": 0.6,
"change": 0.26
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenic... | 1 | train | seen | Nc1cccc(Cn2c3c(c4ccccc42)CC2(O)C4Cc5ccc(O)c6c5C2(CCN4CC2CC2)C3O6)c1 | drd2+plogp+qed |
mumoinstruct:train:a2ce0ef1f1456fd5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.27, "change": 1.35}, "qed": {"source": 0.29, "target": 0.42, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.36, "target": 0.84... | drd2+plogp+qed | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.27,
"change": 1.35
},
"qed": {
"source": 0.29,
"target": 0.42,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.36,
"target": 0.84,
"change": 0.48
},
"mutagenicit... | 4 | train | seen | COc1cc(OC2CCN(C)C2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:37e6de0348b3a35f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.2, "change": 2.76}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.7, "change": 0.4}, "mutageni... | drd2+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.2,
"change": 2.76
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.7,
"change": 0.4
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4c1f05a0f9fb79a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -18.64, "change": 9.97}, "qed": {"source": 0.29, "target": 0.53, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source... | drd2+plogp+qed | CC(=O)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": -28.61,
"target": -18.64,
"change": 9.97
},
"qed": {
"source": 0.29,
"target": 0.53,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenic... | 1 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:0262e03c8132d0a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O", "properties": {"plogp": {"source": -22.39, "target": -20.45, "change": 1.94}, "qed": {"source": 0.49, "target": 0.8, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0... | drd2+plogp+qed | CC1OC(OC2C=CC3C4Cc5ccc(O)c6c5C3(CCN4C)C2O6)C(O)C(O)C1O | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.39,
"target": -20.45,
"change": 1.94
},
"qed": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutageni... | 4 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | drd2+plogp+qed |
mumoinstruct:train:32e3311ddfbc3a13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.47, "change": 1.4}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "... | drd2+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.47,
"change": 1.4
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity": ... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:1f1684d80a4ea995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.01, "change": 1.0}, "qed": {"source": 0.56, "target": 0.69, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.37, "target": 0.52, "change": 0.15}, "mutagenicity": {"s... | drd2+plogp+qed | O=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": 0.01,
"target": 1.01,
"change": 1
},
"qed": {
"source": 0.56,
"target": 0.69,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"mutagenicity": {
... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:9b6bd2096c39fc3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc(O)c2nc(O)sc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 </SMILES> | {"source_smiles": "NCCc1ccc(O)c2nc(O)sc12", "properties": {"plogp": {"source": -0.7, "target": 0.98, "change": 1.68}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.48, "target": 0.9, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.91, "change": 0.48}, "mutagenicity": {"source": 0.41... | drd2+plogp+qed | NCCc1ccc(O)c2nc(O)sc12 | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | {
"plogp": {
"source": -0.7,
"target": 0.98,
"change": 1.68
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.48,
"target": 0.9,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"mutagenicity"... | 2 | train | seen | CCCN(CCC)CCc1ccc(O)c2nc(O)sc12 | drd2+plogp+qed |
mumoinstruct:train:f7febfb2303fdcbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.83, "target": -0.59, "change": 1.24}, "qed": {"source": 0.43, "target": 0.61, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.29, "change": 0.22}, "bbbp": {"source": 0.9, "target": 0.99, "change":... | drd2+plogp+qed | O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.83,
"target": -0.59,
"change": 1.24
},
"qed": {
"source": 0.43,
"target": 0.61,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenici... | 2 | train | seen | CC(C)(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:e0be974bf663e734 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "CC(C)S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 1.28, "target": 2.84, "change": 1.56}, "qed": {"source": 0.49, "target": 0.64, "change": 0.15}, "drd2": {"source": 0.29, "target": 0.99, "change": 0.7}, "bbbp": {"source": 0.9, "target": 0.99, "change": 0.09}, "mu... | drd2+plogp+qed | CC(C)S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.28,
"target": 2.84,
"change": 1.56
},
"qed": {
"source": 0.49,
"target": 0.64,
"change": 0.15
},
"drd2": {
"source": 0.29,
"target": 0.99,
"change": 0.7
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenicity"... | 2 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:46ca3d522137e08a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cccc(CC2CNCC2NC2CCNC2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 </SMILES> | {"source_smiles": "Nc1cccc(CC2CNCC2NC2CCNC2)n1", "properties": {"plogp": {"source": -2.74, "target": -0.89, "change": 1.85}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.56, "change": 0.45}, "bbbp": {"source": 0.7, "target": 0.92, "change": 0.22}, "mutagenicity": {"source... | drd2+plogp+qed | Nc1cccc(CC2CNCC2NC2CCNC2)n1 | Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 | {
"plogp": {
"source": -2.74,
"target": -0.89,
"change": 1.85
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.56,
"change": 0.45
},
"bbbp": {
"source": 0.7,
"target": 0.92,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | Nc1cccc(CC2CNCC2NC2CCN(Cc3ccccc3)C2)n1 | drd2+plogp+qed |
mumoinstruct:train:1fabb6f9c3cce62a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2N </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.12, "change": 1.88}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.45, "target": 0.84, "change": 0.39}, "mutagenicity":... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | {
"plogp": {
"source": -1.76,
"target": 0.12,
"change": 1.88
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | drd2+plogp+qed |
mumoinstruct:train:10a4424846b162a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.13, "target": 1.25, "change": 2.38}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.65, "target": 0.51, "change": -0.14}, "mutagenicity": {"sou... | drd2+plogp+qed | CS(=O)(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.13,
"target": 1.25,
"change": 2.38
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.65,
"target": 0.51,
"change": -0.14
},
"mutagenicity... | 4 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d954ca5f3cf0c672 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.88, "target": 2.94, "change": 1.06}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.91, "change": 0.9}, "bbbp": {"source": 0.96, "target": 0.96, "change": 0.0}, "mutag... | drd2+plogp+qed | O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.88,
"target": 2.94,
"change": 1.06
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.91,
"change": 0.9
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicity": {... | 2 | train | seen | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d85206bb83893245 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CC1CN(C)CCN1c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 </SMILES> | {"source_smiles": "CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1", "properties": {"plogp": {"source": -5.2, "target": -2.65, "change": 2.55}, "qed": {"source": 0.56, "target": 0.79, "change": 0.23}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.88, "target": 0.96... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CC1CN(C)CCN1c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 | {
"plogp": {
"source": -5.2,
"target": -2.65,
"change": 2.55
},
"qed": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.88,
"target": 0.96,
"change": 0.08
},
"mutagenici... | 4 | train | seen | CC1CN(C)CCN1c1ccc(CC(C#N)NC(=O)C2NC3CCC2C3)c(F)c1 | drd2+plogp+qed |
mumoinstruct:train:e70fe96c4f7c78ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.45, "target": 1.47, "change": 1.02}, "qed": {"source": 0.56, "target": 0.82, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.27, "target": 0.54, "change": 0.27}, "mutag... | drd2+plogp+qed | CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 0.45,
"target": 1.47,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:f00223063fe97443 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.42, "target": 1.03, "change": 19.45}, "qed": {"source": 0.42, "target": 0.84, "change": 0.42}, "drd2": {"source": 0.32, "target": 0.81, "change": 0.49}, "bbbp": {"source": 0.93, "target": 0.99, "change": ... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.42,
"target": 1.03,
"change": 19.45
},
"qed": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"drd2": {
"source": 0.32,
"target": 0.81,
"change": 0.49
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutageni... | 4 | train | seen | COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:fbf6833fcbe9b7a2 | 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(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.35, "target": 1.07, "change": 1.42}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2ncnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | {
"plogp": {
"source": -0.35,
"target": 1.07,
"change": 1.42
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicit... | 4 | train | seen | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | drd2+plogp+qed |
mumoinstruct:train:18b2302f759005ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1", "properties": {"plogp": {"source": 0.82, "target": 1.99, "change": 1.17}, "qed": {"source": 0.13, "target": 0.5, "change": 0.37}, "drd2": {"source": 0.19, "target": 0.81, "change": 0.62}, "bbbp": {"source": 0.85, "target": 0.95, "ch... | drd2+plogp+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCN(CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 | {
"plogp": {
"source": 0.82,
"target": 1.99,
"change": 1.17
},
"qed": {
"source": 0.13,
"target": 0.5,
"change": 0.37
},
"drd2": {
"source": 0.19,
"target": 0.81,
"change": 0.62
},
"bbbp": {
"source": 0.85,
"target": 0.95,
"change": 0.1
},
"mutagenicity"... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCN3CCNCC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:b7edd4b5b3e105c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.37, "target": 1.39, "change": 1.02}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.49, "target": 0.85, "change": 0.36}, "bbbp": {"source": 0.3, "target": 0.54, "change": 0.24}, "mutagenicity": ... | drd2+plogp+qed | O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.37,
"target": 1.39,
"change": 1.02
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.49,
"target": 0.85,
"change": 0.36
},
"bbbp": {
"source": 0.3,
"target": 0.54,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:fe8941958d8d0053 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.07, "target": 1.07, "change": 1.0}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.61, "target": 0.84, "change"... | drd2+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.07,
"target": 1.07,
"change": 1
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"mutagenicity":... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:da4287ed65f48ed1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1O)C(C(=O)O)NCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> COc1cc2c(cc1O)C(c1ccccc1)NCC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1O)C(C(=O)O)NCC2", "properties": {"plogp": {"source": -0.96, "target": 0.89, "change": 1.85}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.13, "target": 0.46, "change": 0.33}, "bbbp": {"source": 0.74, "target": 0.84, "change": 0.1}, "mutagenicity": {"source... | drd2+plogp+qed | COc1cc2c(cc1O)C(C(=O)O)NCC2 | COc1cc2c(cc1O)C(c1ccccc1)NCC2 | {
"plogp": {
"source": -0.96,
"target": 0.89,
"change": 1.85
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0.13,
"target": 0.46,
"change": 0.33
},
"bbbp": {
"source": 0.74,
"target": 0.84,
"change": 0.1
},
"mutagenicit... | 4 | train | seen | COc1cc2c(cc1O)C(c1ccccc1)NCC2 | drd2+plogp+qed |
mumoinstruct:train:a3b495198aadef2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCCc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCCc2ccccc2)CC1", "properties": {"plogp": {"source": 1.84, "target": 2.9, "change": 1.06}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.97, "change": 0.92}, "bbbp": {"source": 0.94, "target": 0.96, "change": 0.02}, "mu... | drd2+plogp+qed | O=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCCc2ccccc2)CC1 | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 | {
"plogp": {
"source": 1.84,
"target": 2.9,
"change": 1.06
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.97,
"change": 0.92
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 0 | train | seen | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d5cd12cc0f7de554 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.55, "target": 0.04, "change": 1.59}, "qed": {"source": 0.44, "target": 0.78, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.44, "target": 0.97, "cha... | drd2+plogp+qed | O=C(C(CO)Cn1cncn1)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.55,
"target": 0.04,
"change": 1.59
},
"qed": {
"source": 0.44,
"target": 0.78,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.44,
"target": 0.97,
"change": 0.53
},
"mutagenici... | 4 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:dc8eac4d2ae87038 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(NCCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -28.06, "target": -20.39, "change": 7.67}, "qed": {"source": 0.37, "target": 0.85, "change": 0.48}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.91, "target": 0.98, "ch... | drd2+plogp+qed | O=C(NCCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -28.06,
"target": -20.39,
"change": 7.67
},
"qed": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagen... | 1 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:68808f870b1dfcf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc([N+](=O)[O-])cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(Cc1ccc(-c2ccccc2)cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.94, "change": 1.35}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.61, "target": 0.7, "change"... | drd2+plogp+qed | O=C(Cc1ccc([N+](=O)[O-])cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1 | O=C(Cc1ccc(-c2ccccc2)cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": -0.41,
"target": 0.94,
"change": 1.35
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.61,
"target": 0.7,
"change": 0.09
},
"mutagenicit... | 1 | train | seen | O=C(Cc1ccc(-c2ccccc2)cc1)OCC1OC(=O)NC1CN1CCN(c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6da095e7d85c8cdc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)Nc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)Nc1ccccc1", "properties": {"plogp": {"source": -0.63, "target": 0.64, "change": 1.27}, "qed": {"source": 0.37, "target": 0.62, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.5, "change": 0.5}, "bbbp": {"source": 0.34, "target": 0.18, "change": -0.16}, "mutagenicit... | drd2+plogp+qed | O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)Nc1ccccc1 | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | {
"plogp": {
"source": -0.63,
"target": 0.64,
"change": 1.27
},
"qed": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.5,
"change": 0.5
},
"bbbp": {
"source": 0.34,
"target": 0.18,
"change": -0.16
},
"mutagenicity":... | 5 | train | seen | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0ab98f7322cfe0ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OS(=O)(=O)C(F)(F)F)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OS(=O)(=O)C(F)(F)F)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -27.69, "target": -26.19, "change": 1.5}, "qed": {"source": 0.45, "target": 0.81, "change": 0.36}, "drd2": {"source": 0.19, "target": 0.47, "change": 0.28}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(OS(=O)(=O)C(F)(F)F)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -27.69,
"target": -26.19,
"change": 1.5
},
"qed": {
"source": 0.45,
"target": 0.81,
"change": 0.36
},
"drd2": {
"source": 0.19,
"target": 0.47,
"change": 0.28
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutageni... | 5 | train | seen | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:41be4790985d8d8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.57, "change": 1.42}, "qed": {"source": 0.37, "target": 0.51, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.41, "ta... | drd2+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.57,
"change": 1.42
},
"qed": {
"source": 0.37,
"target": 0.51,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.41,
"target": 0.9,
"change": 0.49
},
"mutagenicit... | 4 | train | seen | CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:868a4e79df42f50e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -3.07, "target": -1.9, "change": 1.17}, "qed": {"source": 0.46, "target": 0.58, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.93, "target": 0.98, "change"... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | {
"plogp": {
"source": -3.07,
"target": -1.9,
"change": 1.17
},
"qed": {
"source": 0.46,
"target": 0.58,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicit... | 0 | train | seen | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:3b90da39f16db59b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.12, "change": 9.23}, "qed": {"source": 0.2, "target": 0.6, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"source": 0.63, "target": 0.99, "... | drd2+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.12,
"change": 9.23
},
"qed": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicity"... | 2 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:bc0766c088f261a2 | 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(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -19.67, "change": 9.51}, "qed": {"source": 0.16, "target": 0.73, "change": 0.57}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -19.67,
"change": 9.51
},
"qed": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 1 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:95319f3f824c4aa3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -2.21, "change": 1.04}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.77, "target": 0.95, "change": 0.1... | drd2+plogp+qed | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 | {
"plogp": {
"source": -3.25,
"target": -2.21,
"change": 1.04
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.77,
"target": 0.95,
"change": 0.18
},
"mutagenic... | 1 | train | seen | N#CC(Cc1ccc(N2CCN(C3CC3)CC2)cc1F)NC(=O)C1NC2CCC1C2 | drd2+plogp+qed |
mumoinstruct:train:e8e83916a26ee7f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.88, "target": -18.45, "change": 6.43}, "qed": {"source": 0.24, "target": 0.61, "change": 0.37}, "drd2": {"source": 0.45, "target": 0.85, "change": 0.4}, "bbbp": {"source": 0.92, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.88,
"target": -18.45,
"change": 6.43
},
"qed": {
"source": 0.24,
"target": 0.61,
"change": 0.37
},
"drd2": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutageni... | 4 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:3a4fcdd2fe911494 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1sc2ccccc2n1CCN1CCN(CCn2c(=O)sc3ccccc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1sc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "O=c1sc2ccccc2n1CCN1CCN(CCn2c(=O)sc3ccccc32)CC1", "properties": {"plogp": {"source": 1.1, "target": 2.11, "change": 1.01}, "qed": {"source": 0.46, "target": 0.67, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.93, "target": 0.98, "change": 0.05}, "mutage... | drd2+plogp+qed | O=c1sc2ccccc2n1CCN1CCN(CCn2c(=O)sc3ccccc32)CC1 | O=c1sc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": 1.1,
"target": 2.11,
"change": 1.01
},
"qed": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicity"... | 5 | train | seen | O=c1sc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7555737e413b40d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.09, "target": 1.14, "change": 1.23}, "qed": {"source": 0.7, "target": 0.89, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.86, "target": 0.99, "change": 0.13}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.09,
"target": 1.14,
"change": 1.23
},
"qed": {
"source": 0.7,
"target": 0.89,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.86,
"target": 0.99,
"change": 0.13
},
"mutagenicity... | 5 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:654d46c80924141b | 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> CCCn1c2c(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": -18.45, "change": 6.34}, "qed": {"source": 0.24, "target": 0.61, "change": 0.37}, "drd2": {"source": 0.29, "target": 0.85, "change": 0.56}, "bbbp": {"source": 0.91, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.79,
"target": -18.45,
"change": 6.34
},
"qed": {
"source": 0.24,
"target": 0.61,
"change": 0.37
},
"drd2": {
"source": 0.29,
"target": 0.85,
"change": 0.56
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagen... | 4 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:2e12aa2fa7eb236a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1", "properties": {"plogp": {"source": -0.6, "target": 0.9, "change": 1.5}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.55, "change": 0.05}, "m... | drd2+plogp+qed | CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.6,
"target": 0.9,
"change": 1.5
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.55,
"change": 0.05
},
"mutagenicity":... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a9c2b3860ec71552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.4, "change": 1.56}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mut... | drd2+plogp+qed | Cn1cnc2cc(-c3ccc(C(=N)NO)cc3)nc(N3CCC(CO)C3)c2c1=O | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.4,
"change": 1.56
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity": {... | 4 | train | seen | Cn1cnc2cc(-c3ccc(C4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC(CO)C3)c2c1=O | drd2+plogp+qed |
mumoinstruct:train:c658e090b1216418 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 </SMILES> | {"source_smiles": "CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1", "properties": {"plogp": {"source": -7.38, "target": 0.88, "change": 8.26}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.8, "target": 0.91, "chang... | drd2+plogp+qed | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1 | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | {
"plogp": {
"source": -7.38,
"target": 0.88,
"change": 8.26
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.8,
"target": 0.91,
"change": 0.11
},
"mutagenicit... | 1 | train | seen | CC1(C)CC(=O)C(C=NCCN2CCN(C(=O)c3ccc(F)cc3)CC2)=C(O)C1 | drd2+plogp+qed |
mumoinstruct:train:765c31ddba374f6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.1, "target": 2.95, "change": 2.85}, "qed": {"source": 0.52, "target": 0.83, "change": 0.31}, "drd2": {"source": 0.16, "target": 0.45, "change": 0.29}, "bbbp": {"source": 0.87, "target": 0.98, "change": 0.11},... | drd2+plogp+qed | COc1ccc(CN2CCCN(Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)cc1 | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 0.1,
"target": 2.95,
"change": 2.85
},
"qed": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"drd2": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"bbbp": {
"source": 0.87,
"target": 0.98,
"change": 0.11
},
"mutagenicity... | 5 | train | seen | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b99f5c389ab196fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.89, "target": 0.9, "change": 1.79}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "m... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNC(C(=O)O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.89,
"target": 0.9,
"change": 1.79
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:7b19c3b49d460774 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1", "properties": {"plogp": {"source": 0.29, "target": 1.44, "change": 1.15}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}... | drd2+plogp+qed | COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.29,
"target": 1.44,
"change": 1.15
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicit... | 0 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0a5d046a5052a133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.65, "target": -0.6, "change": 7.05}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.73, "target": 0.69, "change"... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -7.65,
"target": -0.6,
"change": 7.05
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.73,
"target": 0.69,
"change": -0.04
},
"mutagenici... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | drd2+plogp+qed |
mumoinstruct:train:5b96837e33112494 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1", "properties": {"plogp": {"source": 1.87, "target": 3.23, "change": 1.36}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.99, "target": 0.97, "change": -0.02}, "mutagenici... | drd2+plogp+qed | O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1 | COc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | {
"plogp": {
"source": 1.87,
"target": 3.23,
"change": 1.36
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.99,
"target": 0.97,
"change": -0.02
},
"mutagenicit... | 5 | train | seen | COc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:147af6e7a346c96c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(CCc1ccccn1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.88, "target": -19.81, "change": 1.07}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.93, "target": 0.9, "chang... | drd2+plogp+qed | COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(CCc1ccccn1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -20.88,
"target": -19.81,
"change": 1.07
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.93,
"target": 0.9,
"change": -0.03
},
"mutagen... | 2 | train | seen | O=C(CCc1ccccn1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:63296f784e2235e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.8, "change": 1.1}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.92, "change": 0.42}, "muta... | drd2+plogp+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": 0.7,
"target": 1.8,
"change": 1.1
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.92,
"change": 0.42
},
"mutagenicity": ... | 1 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2cccc(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7d1c589e6fdf5091 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC", "properties": {"plogp": {"source": 0.23, "target": 1.31, "change": 1.08}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.41, "target": 0.53, "change": 0.12}, "mutag... | drd2+plogp+qed | COc1ccc(CCNCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1OC | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC | {
"plogp": {
"source": 0.23,
"target": 1.31,
"change": 1.08
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"mutagenicit... | 1 | train | seen | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1OC | drd2+plogp+qed |
mumoinstruct:train:eaee5a245c7cec97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH2+]C1CCCc2cc(F)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> COc1cc(F)c(C(C)[NH2+]C2CCCc3cc(F)ccc32)cc1OC </SMILES> | {"source_smiles": "CC(C)[NH2+]C1CCCc2cc(F)ccc21", "properties": {"plogp": {"source": -0.88, "target": 0.18, "change": 1.06}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.99, "target": 0.91, "change": -0.08}, "mutagenicity": {"sou... | drd2+plogp+qed | CC(C)[NH2+]C1CCCc2cc(F)ccc21 | COc1cc(F)c(C(C)[NH2+]C2CCCc3cc(F)ccc32)cc1OC | {
"plogp": {
"source": -0.88,
"target": 0.18,
"change": 1.06
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.99,
"target": 0.91,
"change": -0.08
},
"mutagenic... | 2 | train | seen | COc1cc(F)c(C(C)[NH2+]C2CCCc3cc(F)ccc32)cc1OC | drd2+plogp+qed |
mumoinstruct:train:5e4e3c47c218ee25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -27.45, "target": -19.89, "change": 7.56}, "qed": {"source": 0.62, "target": 0.81, "change": 0.19}, "drd2": {"source": 0.48, "target": 0.85, "change": 0.37}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -27.45,
"target": -19.89,
"change": 7.56
},
"qed": {
"source": 0.62,
"target": 0.81,
"change": 0.19
},
"drd2": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagen... | 1 | train | seen | C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:d599a37fae90bf22 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314)C(=O)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C(COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314)C(=O)OC", "properties": {"plogp": {"source": -27.34, "target": -20.39, "change": 6.95}, "qed": {"source": 0.54, "target": 0.85, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.98, "target": 0.98, "chan... | drd2+plogp+qed | C=C(COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314)C(=O)OC | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -27.34,
"target": -20.39,
"change": 6.95
},
"qed": {
"source": 0.54,
"target": 0.85,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenici... | 2 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:dcfe76bafe4d5c27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.65, "change": 1.2}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.45, "change": 0.35}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.21, "... | drd2+plogp+qed | CN1CC=C(c2ccccc2)CC1 | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.65,
"change": 1.2
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.45,
"change": 0.35
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {... | 4 | train | seen | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:07306e481f259998 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.38, "target": 0.47, "change": 2.85}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.38,
"target": 0.47,
"change": 2.85
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:c5252da6694be9f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccccc1OCC(O)CNCCOc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.51, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.64, "change": 0.2}, "mutagenicity":... | drd2+plogp+qed | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCC(O)CNCCOc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.51,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.64,
"change": 0.2
},
"mutagenicity... | 2 | train | seen | COc1ccccc1OCC(O)CNCCOc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:9058ba230d215aa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.34, "change": 1.23}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "muta... | drd2+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.34,
"change": 1.23
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity": ... | 2 | train | seen | CCN(CC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | drd2+plogp+qed |
mumoinstruct:train:30a31b40bf08c8b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.78, "target": 1.9, "change": 1.12}, "qed": {"source": 0.43, "target": 0.7, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.56, "change": 0.52}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "m... | drd2+plogp+qed | CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.78,
"target": 1.9,
"change": 1.12
},
"qed": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.56,
"change": 0.52
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicity"... | 5 | train | seen | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5b08af69a5ea12e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (p... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -4.97, "target": 2.39, "change": 7.36}, "qed": {"source": 0.19, "target": 0.57, "change": 0.38}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -4.97,
"target": 2.39,
"change": 7.36
},
"qed": {
"source": 0.19,
"target": 0.57,
"change": 0.38
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.85,
"target": 0.86,
"change": 0.01
},
"mutagenici... | 5 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7d2d755ad594ec2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.03, "target": -19.66, "change": 1.37}, "qed": {"source": 0.45, "target": 0.6, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.48, "change": 0.43}, "bbbp": {"source": 0.83, "target": 0.9, "change"... | drd2+plogp+qed | COC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.03,
"target": -19.66,
"change": 1.37
},
"qed": {
"source": 0.45,
"target": 0.6,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.48,
"change": 0.43
},
"bbbp": {
"source": 0.83,
"target": 0.9,
"change": 0.07
},
"mutagenic... | 4 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:03995e5371ec342c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.95, "change": 2.52}, "qed": {"source": 0.3, "target": 0.82, "change": 0.52}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.95,
"change": 2.52
},
"qed": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:68caabe1d82cf231 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(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> COc1cccc(CN2CCN(c3cccc(OC)c3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(N2CCN(C)CC2)c1", "properties": {"plogp": {"source": 1.21, "target": 2.21, "change": 1.0}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.98, "change": 0.97}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.3... | drd2+plogp+qed | COc1cccc(N2CCN(C)CC2)c1 | COc1cccc(CN2CCN(c3cccc(OC)c3)CC2)c1 | {
"plogp": {
"source": 1.21,
"target": 2.21,
"change": 1
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.98,
"change": 0.97
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | COc1cccc(CN2CCN(c3cccc(OC)c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:95f950d20e9b271b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 </SMILES> | {"source_smiles": "CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O", "properties": {"plogp": {"source": 0.42, "target": 1.88, "change": 1.46}, "qed": {"source": 0.24, "target": 0.34, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.08, "t... | drd2+plogp+qed | CC(NC(=O)C(NC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(C)C)C(N)=O | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | {
"plogp": {
"source": 0.42,
"target": 1.88,
"change": 1.46
},
"qed": {
"source": 0.24,
"target": 0.34,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.08,
"target": 0.28,
"change": 0.2
},
"mutagenicity"... | 0 | train | seen | CN1CCC(NC(=NS(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5aef6602d49b61d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.8, "target": 3.34, "change": 1.54}, "qed": {"source": 0.29, "target": 0.46, "change": 0.17}, "drd2": {"source": 0.16, "target": 0.73, "change": 0.57}, "bbbp": {"source": 0.61, "target": 0.97, "change": 0.... | drd2+plogp+qed | COc1cccc(OC)c1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.8,
"target": 3.34,
"change": 1.54
},
"qed": {
"source": 0.29,
"target": 0.46,
"change": 0.17
},
"drd2": {
"source": 0.16,
"target": 0.73,
"change": 0.57
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:a034d34f6f06fdb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -20.51, "change": 6.37}, "qed": {"source": 0.26, "target": 0.59, "change": 0.33}, "drd2": {"source": 0.08, "target": 0.5, "change": 0.42}, "bbbp": {"source": 0.75, "target": 0.91, "c... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -26.88,
"target": -20.51,
"change": 6.37
},
"qed": {
"source": 0.26,
"target": 0.59,
"change": 0.33
},
"drd2": {
"source": 0.08,
"target": 0.5,
"change": 0.42
},
"bbbp": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"mutageni... | 4 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:d084503a18e768fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Oc1cccc(C23CCC(C2)N(C)CC3)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CN1CCC2(c3cccc(O)c3)CCC1C2 </SMILES> | {"source_smiles": "CC(=O)Oc1cccc(C23CCC(C2)N(C)CC3)c1", "properties": {"plogp": {"source": -4.24, "target": -0.97, "change": 3.27}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.81, "change": 0.75}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": ... | drd2+plogp+qed | CC(=O)Oc1cccc(C23CCC(C2)N(C)CC3)c1 | CN1CCC2(c3cccc(O)c3)CCC1C2 | {
"plogp": {
"source": -4.24,
"target": -0.97,
"change": 3.27
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.81,
"change": 0.75
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity... | 4 | train | seen | CN1CCC2(c3cccc(O)c3)CCC1C2 | drd2+plogp+qed |
mumoinstruct:train:41be4790985d8d8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.31, "change": 1.16}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.41, "tar... | drd2+plogp+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.31,
"change": 1.16
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.41,
"target": 0.87,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:3123e10472b2ff86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.29, "target": -0.1, "change": 1.19}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.61, "target": 0.57, "... | drd2+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.29,
"target": -0.1,
"change": 1.19
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.61,
"target": 0.57,
"change": -0.04
},
"mutagenic... | 2 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:01f91cabb86bd25b | 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(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.25, "change": 2.35}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.48, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.25,
"change": 2.35
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.48,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 5 | train | seen | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:d15cc1405488a050 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCCN(C)C2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CN1CCC=C(c2nsnc2SCCCc2cccs2)C1 </SMILES> | {"source_smiles": "CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCCN(C)C2)C1", "properties": {"plogp": {"source": 0.27, "target": 1.27, "change": 1.0}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.88, "target": 0.98, "change": 0.1}, "mutagenici... | drd2+plogp+qed | CN1CCC=C(c2nsnc2SCCSc2nsnc2C2=CCCN(C)C2)C1 | CN1CCC=C(c2nsnc2SCCCc2cccs2)C1 | {
"plogp": {
"source": 0.27,
"target": 1.27,
"change": 1
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.88,
"target": 0.98,
"change": 0.1
},
"mutagenicity": ... | 1 | train | seen | CN1CCC=C(c2nsnc2SCCCc2cccs2)C1 | 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(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.58, "target": 2.24, "change": 1.66}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.14, "target": 0.98, "change": 0.84}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, "mutageni... | drd2+plogp+qed | NCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.58,
"target": 2.24,
"change": 1.66
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.14,
"target": 0.98,
"change": 0.84
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:f329d8d9931f8a91 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(CCCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1", "properties": {"plogp": {"source": -20.05, "target": 2.27, "change": 22.32}, "qed": {"source": 0.47, "target": 0.72, "change": 0.25}, "drd2": {"source": 0.27, "target": 1.0, "change": 0.73}, "bbbp": {"source": 0.96, "target": 1.0, "change": 0... | drd2+plogp+qed | O=C(CCCN1CCC(O)(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1 | O=C(CCCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": -20.05,
"target": 2.27,
"change": 22.32
},
"qed": {
"source": 0.47,
"target": 0.72,
"change": 0.25
},
"drd2": {
"source": 0.27,
"target": 1,
"change": 0.73
},
"bbbp": {
"source": 0.96,
"target": 1,
"change": 0.04
},
"mutagenicity":... | 0 | train | seen | O=C(CCCN1CCC2(CCc3ccccc32)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:ff487a4e1020c289 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> OC(CNCCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(CO)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.43, "target": 1.25, "change": 2.68}, "qed": {"source": 0.44, "target": 0.66, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.56, "target": 0.51, "change": -0.05}, "mutagenicity": {"source... | drd2+plogp+qed | O=C(CO)NCCNCC(O)COc1ccccc1 | OC(CNCCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.43,
"target": 1.25,
"change": 2.68
},
"qed": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.56,
"target": 0.51,
"change": -0.05
},
"mutagenicity... | 0 | train | seen | OC(CNCCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e4e9ff9634f161ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.36, "change": 1.32}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.76, "target": 0.9, "ch... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -20.36,
"change": 1.32
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"mutagenic... | 5 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:06aa1966a80d2448 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 </SMILES> | {"source_smiles": "O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1", "properties": {"plogp": {"source": -10.54, "target": -8.76, "change": 1.78}, "qed": {"source": 0.56, "target": 0.87, "change": 0.31}, "drd2": {"source": 0.16, "target": 0.77, "change": 0.61}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.... | drd2+plogp+qed | O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | {
"plogp": {
"source": -10.54,
"target": -8.76,
"change": 1.78
},
"qed": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"drd2": {
"source": 0.16,
"target": 0.77,
"change": 0.61
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutageni... | 0 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:b82680cb69e93e1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(CO)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(CO)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -3.11, "target": -1.88, "change": 1.23}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.51, "change": -0.04}, "mutagenicity"... | drd2+plogp+qed | Cc1cn(C2CC(CO)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.11,
"target": -1.88,
"change": 1.23
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.51,
"change": -0.04
},
"mutagenicit... | 1 | train | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:e3605da0ad948b67 | 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(Cc4oc(CO)cc(=O)c4O)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(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.21, "change": 1.6}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.11, "target": 0.39, "change"... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.21,
"change": 1.6
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.11,
"target": 0.39,
"change": 0.28
},
"mutagenicity... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:a33d030a8094962f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3COC(=O)N3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES> | {"source_smiles": "O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3COC(=O)N3)CC2)C1", "properties": {"plogp": {"source": -0.26, "target": 1.26, "change": 1.52}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.35, "change": 0.21}, "bbbp": {"source": 0.86, "target": 0.96, "chang... | drd2+plogp+qed | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3COC(=O)N3)CC2)C1 | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"plogp": {
"source": -0.26,
"target": 1.26,
"change": 1.52
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.35,
"change": 0.21
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicit... | 0 | train | seen | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0cc4cfa7b88b8bd4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> C=CCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)c1=O", "properties": {"plogp": {"source": 0.75, "target": 2.41, "change": 1.66}, "qed": {"source": 0.45, "target": 0.68, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mut... | drd2+plogp+qed | CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)c1=O | C=CCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.75,
"target": 2.41,
"change": 1.66
},
"qed": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 1 | train | seen | C=CCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:80a0eb66c949e9e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 2.9, "change": 10.22}, "qed": {"source": 0.6, "target": 0.85, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.97, "change": 0.91}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutage... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 2.9,
"change": 10.22
},
"qed": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.97,
"change": 0.91
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 1 | train | seen | Clc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:21d8fba81bf6fb2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.28, "change": 1.01}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.68, "change": ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.28,
"change": 1.01
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
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