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:68186ac3e99e2218 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCC(=CC=NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCC(=CC=NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.44, "target": 0.58, "change": 1.02}, "qed": {"source": 0.46, "target": 0.66, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.76, "target": 0.71, "change": -0.05}, "... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCC(=CC=NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.44,
"target": 0.58,
"change": 1.02
},
"qed": {
"source": 0.46,
"target": 0.66,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.76,
"target": 0.71,
"change": -0.05
},
"mutagenicity"... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:2647c192f4b26a55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.37, "target": -26.8, "change": 2.57}, "qed": {"source": 0.34, "target": 0.71, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.0... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.37,
"target": -26.8,
"change": 2.57
},
"qed": {
"source": 0.34,
"target": 0.71,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenic... | 2 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:479d165a9e42fa7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.95, "change": 1.32}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.31, "change": 0.21}, "bbbp": {"source": 0.54, "target": 0.82, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.95,
"change": 1.32
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"bbbp": {
"source": 0.54,
"target": 0.82,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:9572f211f64c0473 | 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)OC(=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": -0.83, "change": 1.0}, "qed": {"source": 0.43, "target": 0.66, "change": 0.23}, "drd2": {"source": 0.07, "target": 0.33, "change": 0.26}, "bbbp": {"source": 0.9, "target": 0.98, "change": ... | drd2+plogp+qed | O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.83,
"target": -0.83,
"change": 1
},
"qed": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"drd2": {
"source": 0.07,
"target": 0.33,
"change": 0.26
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicity"... | 5 | train | seen | CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:7319d62d736fc3e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(N(C)C)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -26.87, "change": 1.39}, "qed": {"source": 0.36, "target": 0.58, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.61, "change": 0.57}, "bbbp": {"source": 0.82, "target": 0.9, "change":... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(N(C)C)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -26.87,
"change": 1.39
},
"qed": {
"source": 0.36,
"target": 0.58,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.61,
"change": 0.57
},
"bbbp": {
"source": 0.82,
"target": 0.9,
"change": 0.08
},
"mutageni... | 4 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(N(C)C)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:60439aafa114a8b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.65, "target": 1.72, "change": 1.07}, "qed": {"source": 0.26, "target": 0.37, "change": 0.11}, "drd2": {"source": 0.19, "target": 0.95, "change": 0.76}, "bbbp": {"source": 0.53, "target": 0.59, "ch... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.65,
"target": 1.72,
"change": 1.07
},
"qed": {
"source": 0.26,
"target": 0.37,
"change": 0.11
},
"drd2": {
"source": 0.19,
"target": 0.95,
"change": 0.76
},
"bbbp": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5c(Cl)cccc5[nH]4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:16e7279d012a30ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.11, "change": 6.07}, "qed": {"source": 0.35, "target": 0.54, "change": 0.19}, "drd2": {"source": 0.49, "target": 0.83, "change": 0.34}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.11,
"change": 6.07
},
"qed": {
"source": 0.35,
"target": 0.54,
"change": 0.19
},
"drd2": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"bbbp": {
"source": 0.84,
"target": 0.95,
"change": 0.11
},
"mutagen... | 0 | train | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:52657caf80e12390 | 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(Cc4cc(-c5ccc(Cl)cc5)no4)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": 1.19, "change": 1.92}, "qed": {"source": 0.37, "target": 0.5, "change": 0.13}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.51, "change": 0... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 1.19,
"change": 1.92
},
"qed": {
"source": 0.37,
"target": 0.5,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"mutagenicity... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:ea752cd0ff35dc47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.28, "target": 1.33, "change": 1.05}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.61, "target": 0.81, "change": 0.2}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mu... | drd2+plogp+qed | CN(C)S(=O)(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.28,
"target": 1.33,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity"... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ac10238deec688d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.11, "change": 1.49}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.88, "change": 0.82}, "bbbp": {"source": 0.52, "target": 0.84, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.6,
"target": -20.11,
"change": 1.49
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.88,
"change": 0.82
},
"bbbp": {
"source": 0.52,
"target": 0.84,
"change": 0.32
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | drd2+plogp+qed |
mumoinstruct:train:2d20d394a8db4755 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.97, "target": 0.23, "change": 1.2}, "qed": {"source": 0.49, "target": 0.61, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.59, "change": 0.55}, "bbbp": {"source": 0.76, "target": 0.94... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.97,
"target": 0.23,
"change": 1.2
},
"qed": {
"source": 0.49,
"target": 0.61,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.59,
"change": 0.55
},
"bbbp": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"mutagenicit... | 1 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Br)cc54)CC3)nc2N1 | drd2+plogp+qed |
mumoinstruct:train:063bb5f814e559e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 </SMILES> | {"source_smiles": "C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.76, "target": 2.7, "change": 7.46}, "qed": {"source": 0.38, "target": 0.72, "change": 0.34}, "drd2": {"source": 0.04, "target": 0.48, "change": 0.44}, "bbbp": {"source": 0.97, "target": 0.99, "chan... | drd2+plogp+qed | C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2 | C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | {
"plogp": {
"source": -4.76,
"target": 2.7,
"change": 7.46
},
"qed": {
"source": 0.38,
"target": 0.72,
"change": 0.34
},
"drd2": {
"source": 0.04,
"target": 0.48,
"change": 0.44
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | C[N+](C)(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | drd2+plogp+qed |
mumoinstruct:train:4ae2f1c0879765dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1", "properties": {"plogp": {"source": -1.97, "target": 1.29, "change": 3.26}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.2, "target": 0.58, "change": 0.38}, "bbbp": {"source": 0.71, "target": 0... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)CCO3)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": -1.97,
"target": 1.29,
"change": 3.26
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.2,
"target": 0.58,
"change": 0.38
},
"bbbp": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"mutagenicit... | 5 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:1cdc08d0483cebf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)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": "NC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.22, "target": 3.34, "change": 1.12}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.42, "target": 0.73, "change": 0.31}, "bbbp": {"source": 0.87, "target": 0.97, "change": 0.... | drd2+plogp+qed | NC(=O)COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 2.22,
"target": 3.34,
"change": 1.12
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.42,
"target": 0.73,
"change": 0.31
},
"bbbp": {
"source": 0.87,
"target": 0.97,
"change": 0.1
},
"mutagenicity... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:ac12d118fade024a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.32, "change": 1.24}, "qed": {"source": 0.36, "target": 0.52, "change": 0.16}, "drd2": {"source": 0.27, "target": 0.54, "change": 0.27}, "bbbp": {"source": 0.55, "target": 0.85, "change": ... | drd2+plogp+qed | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.32,
"change": 1.24
},
"qed": {
"source": 0.36,
"target": 0.52,
"change": 0.16
},
"drd2": {
"source": 0.27,
"target": 0.54,
"change": 0.27
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 1 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | drd2+plogp+qed |
mumoinstruct:train:1eeeeaaf6d9051bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 </SMILES> | {"source_smiles": "CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1", "properties": {"plogp": {"source": -1.34, "target": 0.05, "change": 1.39}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mut... | drd2+plogp+qed | CC1CN(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)CCN1 | CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 | {
"plogp": {
"source": -1.34,
"target": 0.05,
"change": 1.39
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenici... | 1 | train | seen | CC1CN(CC(=O)N2CCc3ccc(C(C)C)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:2f6d7d493e09af65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -2.93, "target": -1.83, "change": 1.1}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.63, "change": 0.56}, "bbbp": {"source": 0.93, "target": 0.98, "change": 0... | drd2+plogp+qed | c1ccc(Cn2nnnc2C(c2ccc(-n3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 | Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -2.93,
"target": -1.83,
"change": 1.1
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.63,
"change": 0.56
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenici... | 2 | train | seen | Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:90684fbf7b7394cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CCO)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CCO)C1", "properties": {"plogp": {"source": -9.36, "target": -7.84, "change": 1.52}, "qed": {"source": 0.8, "target": 0.92, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.89, "target": 0.96, "change": 0.07}, "mutagenicity": {"source... | drd2+plogp+qed | O=c1cccc2n1CC1CC2CN(CCO)C1 | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | {
"plogp": {
"source": -9.36,
"target": -7.84,
"change": 1.52
},
"qed": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenici... | 0 | train | seen | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | drd2+plogp+qed |
mumoinstruct:train:77fae3c7a56e5d0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.04, "target": 1.33, "change": 1.29}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.15, "target": 0.81, "change": 0.66}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.04,
"target": 1.33,
"change": 1.29
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.15,
"target": 0.81,
"change": 0.66
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a5fb8ae8991cff24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCN1CCC2(C)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O", "properties": {"plogp": {"source": -1.63, "target": -0.52, "change": 1.11}, "qed": {"source": 0.67, "target": 0.88, "change": 0.21}, "drd2": {"source": 0.17, "target": 0.99, "change": 0.82}, "bbbp": {"source": 0.96, "target": 1.0, "change": 0.04}, "mutagenic... | drd2+plogp+qed | C=C1CC(CN2CCC3(C)c4cc(O)ccc4CC2C3C)OC1=O | CCCN1CCC2(C)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -1.63,
"target": -0.52,
"change": 1.11
},
"qed": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"drd2": {
"source": 0.17,
"target": 0.99,
"change": 0.82
},
"bbbp": {
"source": 0.96,
"target": 1,
"change": 0.04
},
"mutagenicity... | 1 | train | seen | CCCN1CCC2(C)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:d4d97417d523e259 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </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(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.47, "change": 6.26}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.18, "target": 0.66, "change": 0.48}, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.47,
"change": 6.26
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.18,
"target": 0.66,
"change": 0.48
},
"mutagenicity":... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:fa6ad5126da84fbb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -19.78, "change": 1.9}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.73, "change": 0.7}, "bbbp": {"source": 0.76, "target": 0.84, "ch... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -19.78,
"change": 1.9
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.73,
"change": 0.7
},
"bbbp": {
"source": 0.76,
"target": 0.84,
"change": 0.08
},
"mutagenic... | 2 | train | seen | O=C(Cc1cccs1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:90a821ab62705477 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -19.5, "change": 5.06}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.49, "target": 0.94, "change": 0.45}, "bbbp": {"source": 0.85, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.5,
"change": 5.06
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"bbbp": {
"source": 0.85,
"target": 0.91,
"change": 0.06
},
"mutageni... | 5 | train | seen | NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:8ccc8c08e46a15e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.1, "change": 1.85}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.56, "target": 0.79, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.95,
"target": -20.1,
"change": 1.85
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | drd2+plogp+qed |
mumoinstruct:train:30b8d25dda9df639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O </SMILES> | {"source_smiles": "COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -2.14, "target": 0.91, "change": 3.05}, "qed": {"source": 0.35, "target": 0.88, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.49, "change": 0.45}, "bbbp": {"source": 0.37, "target": 0.93, "change": ... | drd2+plogp+qed | COc1cc(OCC2CNCCC2c2ccc(F)cc2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | {
"plogp": {
"source": -2.14,
"target": 0.91,
"change": 3.05
},
"qed": {
"source": 0.35,
"target": 0.88,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.49,
"change": 0.45
},
"bbbp": {
"source": 0.37,
"target": 0.93,
"change": 0.56
},
"mutagenici... | 5 | train | seen | COc1ccc(OCC2CNCCC2c2ccc(F)cc2)cc1O | drd2+plogp+qed |
mumoinstruct:train:d0a98d59c1d3fdf1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.51, "change": 2.5}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.02, "target": 0.67, "change": 0.65}, "bbbp": {"source": 0.5, "target": 0... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -22.01,
"target": -19.51,
"change": 2.5
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.02,
"target": 0.67,
"change": 0.65
},
"bbbp": {
"source": 0.5,
"target": 0.82,
"change": 0.32
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:8091759947382ce2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", "properties": {"plogp": {"source": -1.25, "target": 0.07, "change": 1.32}, "qed": {"source": 0.41, "target": 0.51, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.62, "target": 0.83, "change"... | drd2+plogp+qed | NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -1.25,
"target": 0.07,
"change": 1.32
},
"qed": {
"source": 0.41,
"target": 0.51,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenicity":... | 1 | train | seen | CN(C)CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:bb6d8c9b28dcb926 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(N(C)c4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": 0.43, "change": 2.03}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.12, "target": 0.59, "change": 0.47}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mutage... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(N(C)c4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": 0.43,
"change": 2.03
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.12,
"target": 0.59,
"change": 0.47
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity... | 4 | train | seen | CC1CN(CC(=O)N2CCc3ccc(N(C)c4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:5c18187c42615074 | 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(Cl)cc3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(CCNCc3ccc(C=CC(=O)NO)cc3)c2c1", "properties": {"plogp": {"source": 1.51, "target": 2.76, "change": 1.25}, "qed": {"source": 0.21, "target": 0.67, "change": 0.46}, "drd2": {"source": 0.11, "target": 0.44, "change": 0.33}, "bbbp": {"source": 0.82, "target": 0.9, "change": 0.08}, "mutagen... | drd2+plogp+qed | COc1ccc2[nH]cc(CCNCc3ccc(C=CC(=O)NO)cc3)c2c1 | COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1 | {
"plogp": {
"source": 1.51,
"target": 2.76,
"change": 1.25
},
"qed": {
"source": 0.21,
"target": 0.67,
"change": 0.46
},
"drd2": {
"source": 0.11,
"target": 0.44,
"change": 0.33
},
"bbbp": {
"source": 0.82,
"target": 0.9,
"change": 0.08
},
"mutagenicity... | 4 | train | seen | COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:c13535f2678377e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.93, "target": 0.97, "change": 1.9}, "qed": {"source": 0.16, "target": 0.81, "change": 0.65}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32}, "mutagen... | drd2+plogp+qed | COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.93,
"target": 0.97,
"change": 1.9
},
"qed": {
"source": 0.16,
"target": 0.81,
"change": 0.65
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity... | 1 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:de270d015dd6cac2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2OC)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 log... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2OC)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": 0.36, "target": 1.72, "change": 1.36}, "qed": {"source": 0.36, "target": 0.51, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.38, "change": 0.29}, "bbbp": {"source": 0.73, "target"... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2OC)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": 0.36,
"target": 1.72,
"change": 1.36
},
"qed": {
"source": 0.36,
"target": 0.51,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"bbbp": {
"source": 0.73,
"target": 0.69,
"change": -0.04
},
"mutagenici... | 5 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:07b50cb626d5cbe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCc2ccncc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> Fc1ccc(C2CN(CCc3ccncc3)CCO2)cc1 </SMILES> | {"source_smiles": "CC1CN(CCc2ccncc2)CCO1", "properties": {"plogp": {"source": 0.05, "target": 1.1, "change": 1.05}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"source": 0.42... | drd2+plogp+qed | CC1CN(CCc2ccncc2)CCO1 | Fc1ccc(C2CN(CCc3ccncc3)CCO2)cc1 | {
"plogp": {
"source": 0.05,
"target": 1.1,
"change": 1.05
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 1 | train | seen | Fc1ccc(C2CN(CCc3ccncc3)CCO2)cc1 | drd2+plogp+qed |
mumoinstruct:train:436f4463d3212085 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.37, "change": 1.6}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.36, "target": 0.69, "change":... | drd2+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.37,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | drd2+plogp+qed |
mumoinstruct:train:a7c8434e54a27f2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.64, "change": 2.18}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.64,
"change": 2.18
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity... | 0 | train | seen | O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7e8624407b02a626 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 </SMILES> | {"source_smiles": "CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1", "properties": {"plogp": {"source": -1.14, "target": 0.95, "change": 2.09}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.46, "target": 0.77, "change": 0.31}, "mutageni... | drd2+plogp+qed | CC(=O)c1ccc(OCCCN2CCC(NC(=O)C(N)CO)C2)cc1 | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | {
"plogp": {
"source": -1.14,
"target": 0.95,
"change": 2.09
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.46,
"target": 0.77,
"change": 0.31
},
"mutagenici... | 4 | train | seen | CC(=O)c1ccc(OCCCN2CCC(NC(=O)c3cccnc3)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:2fc5ff5dc36cc197 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc[nH+]c1CCNC1CCC([NH3+])C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> [NH3+]C1CCC(NCCc2[nH+]ccn2Cc2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "Cn1cc[nH+]c1CCNC1CCC([NH3+])C1", "properties": {"plogp": {"source": -5.07, "target": -2.4, "change": 2.67}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.41, "change": 0.31}, "bbbp": {"source": 0.22, "target": 0.36, "change": 0.14}, "mutagenicity": {"sou... | drd2+plogp+qed | Cn1cc[nH+]c1CCNC1CCC([NH3+])C1 | [NH3+]C1CCC(NCCc2[nH+]ccn2Cc2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -5.07,
"target": -2.4,
"change": 2.67
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.41,
"change": 0.31
},
"bbbp": {
"source": 0.22,
"target": 0.36,
"change": 0.14
},
"mutagenicit... | 1 | train | seen | [NH3+]C1CCC(NCCc2[nH+]ccn2Cc2ccc(Cl)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:0a41df78d8668327 | 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> CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.01, "target": 1.02, "change": 1.01}, "qed": {"source": 0.67, "target": 0.82, "change": 0.15}, "drd2": {"source": 0.17, "target": 0.87, "change": 0.7}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}, "m... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.02,
"change": 1.01
},
"qed": {
"source": 0.67,
"target": 0.82,
"change": 0.15
},
"drd2": {
"source": 0.17,
"target": 0.87,
"change": 0.7
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:09618762a23acd61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -6.41, "target": 2.39, "change": 8.8}, "qed": {"source": 0.33, "target": 0.57, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.42, "change": 0.31}, "bbbp": {"source": 0.78, "ta... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(O)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.41,
"target": 2.39,
"change": 8.8
},
"qed": {
"source": 0.33,
"target": 0.57,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.42,
"change": 0.31
},
"bbbp": {
"source": 0.78,
"target": 0.86,
"change": 0.08
},
"mutagenicit... | 0 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:15b50940a176c096 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.71, "target": 1.98, "change": 1.27}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.58, "change": 0.49}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 1.98,
"change": 1.27
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.58,
"change": 0.49
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 1 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b779993ddee52430 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(CF)cc1 </SMILES> | {"source_smiles": "C#CCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1", "properties": {"plogp": {"source": -1.87, "target": -0.47, "change": 1.4}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.27, "change": 0.25}, "bbbp": {"source": 0.93, "target": 0.94, "change": 0.01}, "mutagenicity"... | drd2+plogp+qed | C#CCC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(CF)cc1 | {
"plogp": {
"source": -1.87,
"target": -0.47,
"change": 1.4
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.27,
"change": 0.25
},
"bbbp": {
"source": 0.93,
"target": 0.94,
"change": 0.01
},
"mutagenici... | 2 | train | seen | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(CF)cc1 | drd2+plogp+qed |
mumoinstruct:train:70730218f29b29e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": -0.01, "target": 1.3, "change": 1.31}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.6, "change": 0.29}, "bbbp": {"source": 0.44, "target": 0.62, "change": 0.18}, "mutagenicity":... | drd2+plogp+qed | CNC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": -0.01,
"target": 1.3,
"change": 1.31
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.6,
"change": 0.29
},
"bbbp": {
"source": 0.44,
"target": 0.62,
"change": 0.18
},
"mutagenicity"... | 4 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(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 (pe... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.6, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:feced710410c04c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.36, "target": 1.79, "change": 1.43}, "qed": {"source": 0.63, "target": 0.83, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.38, "change": 0.33}, "bbbp": {"source": 0.92, "target": 0.94, "change": 0.02}, "mutageni... | drd2+plogp+qed | COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.36,
"target": 1.79,
"change": 1.43
},
"qed": {
"source": 0.63,
"target": 0.83,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.38,
"change": 0.33
},
"bbbp": {
"source": 0.92,
"target": 0.94,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:f9f4bb0cc7009841 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1", "properties": {"plogp": {"source": -1.05, "target": 0.54, "change": 1.59}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.52, "target": 0.79, "change": 0.27}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {... | drd2+plogp+qed | CC1CN(CC(=O)N2CCc3ccc(N)cc32)CCN1 | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.05,
"target": 0.54,
"change": 1.59
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenici... | 0 | train | seen | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:2b65d37234f7ddc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)C1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)C1)NO", "properties": {"plogp": {"source": -0.65, "target": 2.63, "change": 3.28}, "qed": {"source": 0.41, "target": 0.74, "change": 0.33}, "drd2": {"source": 0.0, "target": 0.73, "change": 0.73}, "bbbp": {"source": 0.9, "target": 0.93, "change": 0.03}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)C1)NO | O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 | {
"plogp": {
"source": -0.65,
"target": 2.63,
"change": 3.28
},
"qed": {
"source": 0.41,
"target": 0.74,
"change": 0.33
},
"drd2": {
"source": 0,
"target": 0.73,
"change": 0.73
},
"bbbp": {
"source": 0.9,
"target": 0.93,
"change": 0.03
},
"mutagenicity":... | 0 | train | seen | O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:affc180b0699f063 | 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(CCl)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": 0.43, "target": 1.67, "change": 1.24}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.26, "target": 0.56, "change... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.43,
"target": 1.67,
"change": 1.24
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:af412dac6e054b58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)C1CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "CS(=O)(=O)C1CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1", "properties": {"plogp": {"source": -1.31, "target": -0.15, "change": 1.16}, "qed": {"source": 0.61, "target": 0.8, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.86, "target": 0.96, ... | drd2+plogp+qed | CS(=O)(=O)C1CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1 | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | {
"plogp": {
"source": -1.31,
"target": -0.15,
"change": 1.16
},
"qed": {
"source": 0.61,
"target": 0.8,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity":... | 0 | train | seen | N#CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | drd2+plogp+qed |
mumoinstruct:train:97be487dcae8fb23 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 </SMILES> | {"source_smiles": "CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C", "properties": {"plogp": {"source": 1.13, "target": 2.2, "change": 1.07}, "qed": {"source": 0.43, "target": 0.66, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}... | drd2+plogp+qed | CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C | COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 | {
"plogp": {
"source": 1.13,
"target": 2.2,
"change": 1.07
},
"qed": {
"source": 0.43,
"target": 0.66,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 1 | train | seen | COc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:921167c8b11644be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.9, "target": -18.45, "change": 6.45}, "qed": {"source": 0.18, "target": 0.61, "change": 0.43}, "drd2": {"source": 0.15, "target": 0.85, "change": 0.7}, "bbbp": {"source": 0.96, "targ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.9,
"target": -18.45,
"change": 6.45
},
"qed": {
"source": 0.18,
"target": 0.61,
"change": 0.43
},
"drd2": {
"source": 0.15,
"target": 0.85,
"change": 0.7
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenic... | 0 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:d6d26396dffdabe8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.0, "change": 1.6}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.8, "change"... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:b33745330ce05187 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -29.8, "target": -27.5, "change": 2.3}, "qed": {"source": 0.42, "target": 0.8, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.58, "target": 0.99, "chang... | drd2+plogp+qed | COc1ccc2c3c1OC1C(OC4OC(C(=O)O)C(O)C(O)C4O)C=CC4C(C2)N(C)CCC341 | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -29.8,
"target": -27.5,
"change": 2.3
},
"qed": {
"source": 0.42,
"target": 0.8,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.58,
"target": 0.99,
"change": 0.41
},
"mutagenicit... | 4 | train | seen | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | drd2+plogp+qed |
mumoinstruct:train:00cd134c0965dd5d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 </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(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.12, "target": 0.35, "change": 1.47}, "qed": {"source": 0.51, "target": 0.76, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.5, "target": 0.55, "change": 0.05}, "... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.12,
"target": 0.35,
"change": 1.47
},
"qed": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.5,
"target": 0.55,
"change": 0.05
},
"mutagenicity":... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:9778389d11b767ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)NC1CCN2CCc3ccccc3C2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCS(=O)(=O)NC1CCN2CCc3ccccc3C2C1 </SMILES> | {"source_smiles": "NS(=O)(=O)NC1CCN2CCc3ccccc3C2C1", "properties": {"plogp": {"source": -1.26, "target": -0.1, "change": 1.16}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.17, "target": 0.39, "change": 0.22}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutagenicity": {"so... | drd2+plogp+qed | NS(=O)(=O)NC1CCN2CCc3ccccc3C2C1 | CCCS(=O)(=O)NC1CCN2CCc3ccccc3C2C1 | {
"plogp": {
"source": -1.26,
"target": -0.1,
"change": 1.16
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0.17,
"target": 0.39,
"change": 0.22
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicit... | 4 | train | seen | CCCS(=O)(=O)NC1CCN2CCc3ccccc3C2C1 | drd2+plogp+qed |
mumoinstruct:train:d33614071d6a4eb8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -20.83, "change": 3.8}, "qed": {"source": 0.32, "target": 0.75, "change": 0.43}, "drd2": {"source": 0.19, "target": 0.87, "change": 0.68}, "bbbp": {"source": 0.86, "target": 0.95,... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -24.63,
"target": -20.83,
"change": 3.8
},
"qed": {
"source": 0.32,
"target": 0.75,
"change": 0.43
},
"drd2": {
"source": 0.19,
"target": 0.87,
"change": 0.68
},
"bbbp": {
"source": 0.86,
"target": 0.95,
"change": 0.09
},
"mutageni... | 4 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:9e991b25159eb969 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -18.28, "change": 10.9}, "qed": {"source": 0.16, "target": 0.26, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | {
"plogp": {
"source": -29.18,
"target": -18.28,
"change": 10.9
},
"qed": {
"source": 0.16,
"target": 0.26,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.3,
"target": 0.77,
"change": 0.47
},
"mutagenic... | 4 | train | seen | O=C(Oc1cccc2[nH]c3c(c12)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e3728c1a08bf2601 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": 0.45, "target": 1.68, "change": 1.23}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.58, "change": 0.51}, "bbbp": {"source": 0.95, "target": 1.0, "change": 0.0... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CN(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.45,
"target": 1.68,
"change": 1.23
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.58,
"change": 0.51
},
"bbbp": {
"source": 0.95,
"target": 1,
"change": 0.05
},
"mutagenicity":... | 5 | train | seen | CN(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:11adfc0a10973d05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1", "properties": {"plogp": {"source": 1.49, "target": 2.57, "change": 1.08}, "qed": {"source": 0.33, "target": 0.5, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.35, "target":... | drd2+plogp+qed | CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.49,
"target": 2.57,
"change": 1.08
},
"qed": {
"source": 0.33,
"target": 0.5,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"mutagenicity":... | 0 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Br)cc3)CC2)cc1NC(=O)c1cnccn1 | drd2+plogp+qed |
mumoinstruct:train:3644510bfcbd5451 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnnc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.76, "change": 1.19}, "qed": {"source": 0.35, "target": 0.65, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.61, "change": 0.59}, "bbbp": {"source": 0.56, "target": 0.76, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnnc1 | {
"plogp": {
"source": -21.95,
"target": -20.76,
"change": 1.19
},
"qed": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.61,
"change": 0.59
},
"bbbp": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnnc1 | drd2+plogp+qed |
mumoinstruct:train:5a65cd0e2c549226 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CNC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2", "properties": {"plogp": {"source": -1.99, "target": -0.6, "change": 1.39}, "qed": {"source": 0.49, "target": 0.68, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.72, "target": 0.91, "change": ... | drd2+plogp+qed | CNC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -1.99,
"target": -0.6,
"change": 1.39
},
"qed": {
"source": 0.49,
"target": 0.68,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.72,
"target": 0.91,
"change": 0.19
},
"mutagenici... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:48655a6caacae639 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN1CCC(=C2c3ccccc3Cc3ccccc32)CC1 </SMILES> | {"source_smiles": "CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1", "properties": {"plogp": {"source": -0.72, "target": 2.34, "change": 3.06}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.21, "target": 0.94, "change": 0.73}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicit... | drd2+plogp+qed | CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1 | CN1CCC(=C2c3ccccc3Cc3ccccc32)CC1 | {
"plogp": {
"source": -0.72,
"target": 2.34,
"change": 3.06
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.21,
"target": 0.94,
"change": 0.73
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 5 | train | seen | CN1CCC(=C2c3ccccc3Cc3ccccc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:4b5bfc8915117832 | 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> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1", "properties": {"plogp": {"source": 0.29, "target": 1.64, "change": 1.35}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.17, "target": 1.0, "change": 0.83}, "bbbp": {"source": 0.92, "target": 0.94, "change": 0.02},... | drd2+plogp+qed | COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)C1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.29,
"target": 1.64,
"change": 1.35
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 1,
"change": 0.83
},
"bbbp": {
"source": 0.92,
"target": 0.94,
"change": 0.02
},
"mutagenicity":... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ea8b81acacfa11e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCNCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCNCC2", "properties": {"plogp": {"source": -0.9, "target": 0.85, "change": 1.75}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source":... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCNCC2 | O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 | {
"plogp": {
"source": -0.9,
"target": 0.85,
"change": 1.75
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 5 | train | seen | O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:ca07e72e94d2c52d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)CO)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 increase QED... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 0.04, "change": 1.32}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.51, "target": 0.97, "change": 0... | drd2+plogp+qed | O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.28,
"target": 0.04,
"change": 1.32
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.51,
"target": 0.97,
"change": 0.46
},
"mutagenicit... | 1 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:b6fa965703cf3ece | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(C2CC(C)CCC2C[NH3+])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC1CCC(C[NH3+])C(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(C2CC(C)CCC2C[NH3+])CC1", "properties": {"plogp": {"source": -2.41, "target": -0.74, "change": 1.67}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.89, "target": 0.86, "change": -0.03}, "mutagenicity":... | drd2+plogp+qed | CC(=O)N1CCN(C2CC(C)CCC2C[NH3+])CC1 | CC1CCC(C[NH3+])C(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 | {
"plogp": {
"source": -2.41,
"target": -0.74,
"change": 1.67
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.89,
"target": 0.86,
"change": -0.03
},
"mutagenic... | 5 | train | seen | CC1CCC(C[NH3+])C(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:0b316afe1719e103 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5", "properties": {"plogp": {"source": -20.83, "target": -19.57, "change": 1.26}, "qed": {"source": 0.59, "target": 0.78, "change": 0.19}, "drd2": {"source": 0.19, "target": 0.53, "change": 0.34}, "bbbp": {"source": 0.96, "target": 0.96, "change": ... | drd2+plogp+qed | C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.83,
"target": -19.57,
"change": 1.26
},
"qed": {
"source": 0.59,
"target": 0.78,
"change": 0.19
},
"drd2": {
"source": 0.19,
"target": 0.53,
"change": 0.34
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenici... | 2 | train | seen | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:b7411de2b2a15b25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": 0.82, "target": 1.87, "change": 1.05}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.1, "target": 0.86, "change": 0.76}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "m... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.82,
"target": 1.87,
"change": 1.05
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.1,
"target": 0.86,
"change": 0.76
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 4 | train | seen | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7e82ce810e84d7d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.3, "target": 3.04, "change": 1.74}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.27, "target": 0.64, "change": 0.37}, "bbbp": {"source": 0.94, "target": 1.0, "change": 0.06}, "mutage... | drd2+plogp+qed | C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 | O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 1.3,
"target": 3.04,
"change": 1.74
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0.27,
"target": 0.64,
"change": 0.37
},
"bbbp": {
"source": 0.94,
"target": 1,
"change": 0.06
},
"mutagenicity": ... | 0 | train | seen | O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:f60935348c8e65d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CC(C(=O)OC)=C3Nc4ccccc4C34CCN(CC3OC31)C42 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 </SMILES> | {"source_smiles": "CCC12CC(C(=O)OC)=C3Nc4ccccc4C34CCN(CC3OC31)C42", "properties": {"plogp": {"source": -2.13, "target": -0.76, "change": 1.37}, "qed": {"source": 0.65, "target": 0.84, "change": 0.19}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mut... | drd2+plogp+qed | CCC12CC(C(=O)OC)=C3Nc4ccccc4C34CCN(CC3OC31)C42 | CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 | {
"plogp": {
"source": -2.13,
"target": -0.76,
"change": 1.37
},
"qed": {
"source": 0.65,
"target": 0.84,
"change": 0.19
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity... | 1 | train | seen | CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32 | drd2+plogp+qed |
mumoinstruct:train:cfe199d3e7dd4830 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCCn2nnn(CC)c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCCn2nnn(CC)c2=O)CC1", "properties": {"plogp": {"source": -0.2, "target": 1.15, "change": 1.35}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mu... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCCn2nnn(CC)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -0.2,
"target": 1.15,
"change": 1.35
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 2 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5a2eed146ec82bf7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCCN1CC2CC(C1)c1cccc(=O)n1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=c1cccc2n1CC1CC2CN(CCCc2ccccc2)C1 </SMILES> | {"source_smiles": "C=CCCN1CC2CC(C1)c1cccc(=O)n1C2", "properties": {"plogp": {"source": -8.44, "target": -7.18, "change": 1.26}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.56, "change": 0.42}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {"s... | drd2+plogp+qed | C=CCCN1CC2CC(C1)c1cccc(=O)n1C2 | O=c1cccc2n1CC1CC2CN(CCCc2ccccc2)C1 | {
"plogp": {
"source": -8.44,
"target": -7.18,
"change": 1.26
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.56,
"change": 0.42
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenic... | 2 | train | seen | O=c1cccc2n1CC1CC2CN(CCCc2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:6230cc362fd1b593 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.09, "change": 1.7}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.78, "change": 0.61}, "bbbp": {"source": 0.51, "target":... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.09,
"change": 1.7
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.78,
"change": 0.61
},
"bbbp": {
"source": 0.51,
"target": 0.84,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccco5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:28a7aab2705dc965 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1Cn2c(N=C(N)N)nc3cc(Cl)cc(c32)CN1CC1CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1Cn2c(S)nc3cc(Cl)cc(c32)CN1CC1CC1 </SMILES> | {"source_smiles": "CC1Cn2c(N=C(N)N)nc3cc(Cl)cc(c32)CN1CC1CC1", "properties": {"plogp": {"source": -4.27, "target": -3.24, "change": 1.03}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutagen... | drd2+plogp+qed | CC1Cn2c(N=C(N)N)nc3cc(Cl)cc(c32)CN1CC1CC1 | CC1Cn2c(S)nc3cc(Cl)cc(c32)CN1CC1CC1 | {
"plogp": {
"source": -4.27,
"target": -3.24,
"change": 1.03
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenic... | 2 | train | seen | CC1Cn2c(S)nc3cc(Cl)cc(c32)CN1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:7edda333379ca620 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC#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(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1", "properties": {"plogp": {"source": -1.15, "target": 0.23, "change": 1.38}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.11, "target": 0.32, "change": 0.21}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutagenicity"... | drd2+plogp+qed | CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1 | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.15,
"target": 0.23,
"change": 1.38
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.11,
"target": 0.32,
"change": 0.21
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 4 | train | seen | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:a3e812fb0892418d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -27.87, "target": -20.45, "change": 7.42}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.44, "change": 0.37}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341 | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -27.87,
"target": -20.45,
"change": 7.42
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.44,
"change": 0.37
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutageni... | 2 | train | seen | COC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | drd2+plogp+qed |
mumoinstruct:train:0fbb5c50460e42e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.15, "change": 1.52}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.51, "change": 0.42}, "bbbp": {"source": 0.71, "target": 0.88, "change": 0.17}, "m... | drd2+plogp+qed | CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.15,
"change": 1.52
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.51,
"change": 0.42
},
"bbbp": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"mutagenici... | 0 | train | seen | CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | drd2+plogp+qed |
mumoinstruct:train:93cc66bdf0d265be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.46, "target": 1.07, "change": 1.53}, "qed": {"source": 0.48, "target": 0.81, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.8, "target": 0.92, "change": 0.12}, "mutag... | drd2+plogp+qed | CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": -0.46,
"target": 1.07,
"change": 1.53
},
"qed": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"mutagenicit... | 4 | train | seen | CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:0237030f29d7dbc0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 2.95, "change": 1.03}, "qed": {"source": 0.31, "target": 0.48, "change": 0.17}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 2.95,
"change": 1.03
},
"qed": {
"source": 0.31,
"target": 0.48,
"change": 0.17
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.85,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ea1661f20767188f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [O-][S+](CCNCC(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+](CCNCC(O)COc1ccccc1)c1ccccc1", "properties": {"plogp": {"source": -0.72, "target": 1.01, "change": 1.73}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.47, "target": 0.52, "change": 0.05}, "mutagenicity":... | drd2+plogp+qed | [O-][S+](CCNCC(O)COc1ccccc1)c1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.72,
"target": 1.01,
"change": 1.73
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.47,
"target": 0.52,
"change": 0.05
},
"mutagenicit... | 2 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7c62569cd1fdf748 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 </SMILES> | {"source_smiles": "CC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1", "properties": {"plogp": {"source": 1.49, "target": 2.56, "change": 1.07}, "qed": {"source": 0.46, "target": 0.72, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.76, "change": 0.75}, "bbbp": {"source": 0.99, "target": 0.92, "change": -0.07}, "mutagenicity... | drd2+plogp+qed | CC1CCCN(CCCOc2ccc([N+](=O)[O-])cc2)C1 | CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | {
"plogp": {
"source": 1.49,
"target": 2.56,
"change": 1.07
},
"qed": {
"source": 0.46,
"target": 0.72,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.76,
"change": 0.75
},
"bbbp": {
"source": 0.99,
"target": 0.92,
"change": -0.07
},
"mutagenici... | 5 | train | seen | CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:2bd27cc6ce14e7e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2", "properties": {"plogp": {"source": -3.35, "target": 0.89, "change": 4.24}, "qed": {"source": 0.56, "target": 0.77, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.65, "change": 0.56}, "bbbp": {"source": 0.97, "target": 0.99, "cha... | drd2+plogp+qed | Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -3.35,
"target": 0.89,
"change": 4.24
},
"qed": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.65,
"change": 0.56
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenici... | 4 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:d08a46ab3ef3de42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 1.29, "change": 3.13}, "qed": {"source": 0.35, "target": 0.64, "change": 0.29}, "drd2": {"source": 0.11, "target": 0.58, "change": 0.47}, "bbbp": {"source": 0.64, "target... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | {
"plogp": {
"source": -1.84,
"target": 1.29,
"change": 3.13
},
"qed": {
"source": 0.35,
"target": 0.64,
"change": 0.29
},
"drd2": {
"source": 0.11,
"target": 0.58,
"change": 0.47
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CNc1nc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2OC)ncc1C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.5, "change": 1.3}, "qed": {"source": 0.42, "target": 0.73, "change": 0.31}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.92, "target": 0.83, "change": -0.09}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.5,
"change": 1.3
},
"qed": {
"source": 0.42,
"target": 0.73,
"change": 0.31
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.92,
"target": 0.83,
"change": -0.09
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccc(O)c(O)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7ed425a3b9419a3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </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": "NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": -0.16, "target": 1.39, "change": 1.55}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.31, "target": 0.85, "change": 0.54}, "bbbp": {"source": 0.67, "target": 0.54, "change": -0.13}, "mutagenicity... | drd2+plogp+qed | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.39,
"change": 1.55
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.31,
"target": 0.85,
"change": 0.54
},
"bbbp": {
"source": 0.67,
"target": 0.54,
"change": -0.13
},
"mutagenici... | 2 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:a68c97c49f559d04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC2(C)c3cc(O)ccc3OC2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CN1CCC2(Cc3ccccc3)c3cc(O)ccc3OC2C1 </SMILES> | {"source_smiles": "CN1CCC2(C)c3cc(O)ccc3OC2C1", "properties": {"plogp": {"source": -0.94, "target": 0.15, "change": 1.09}, "qed": {"source": 0.72, "target": 0.92, "change": 0.2}, "drd2": {"source": 0.17, "target": 0.79, "change": 0.62}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {"source"... | drd2+plogp+qed | CN1CCC2(C)c3cc(O)ccc3OC2C1 | CN1CCC2(Cc3ccccc3)c3cc(O)ccc3OC2C1 | {
"plogp": {
"source": -0.94,
"target": 0.15,
"change": 1.09
},
"qed": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"drd2": {
"source": 0.17,
"target": 0.79,
"change": 0.62
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 5 | train | seen | CN1CCC2(Cc3ccccc3)c3cc(O)ccc3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:5834c687847d9c48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 </SMILES> | {"source_smiles": "CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1", "properties": {"plogp": {"source": -6.17, "target": -3.88, "change": 2.29}, "qed": {"source": 0.53, "target": 0.7, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.57, "change": 0.55}, "bbbp": {"source": 0.13, "target": 0.39, "change": 0.26}, "mutagenicity": ... | drd2+plogp+qed | CC([NH3+])(CO)CCCN1CC[NH+]2CCCC2C1 | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | {
"plogp": {
"source": -6.17,
"target": -3.88,
"change": 2.29
},
"qed": {
"source": 0.53,
"target": 0.7,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.57,
"change": 0.55
},
"bbbp": {
"source": 0.13,
"target": 0.39,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CC([NH3+])(CCCN1CC[NH+]2CCCC2C1)Cc1ccc(O)cc1 | drd2+plogp+qed |
mumoinstruct:train:2d20d394a8db4755 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.97, "target": 0.2, "change": 1.17}, "qed": {"source": 0.49, "target": 0.67, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.59, "change": 0.55}, "bbbp": {"source": 0.76, "target": 0.94... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.97,
"target": 0.2,
"change": 1.17
},
"qed": {
"source": 0.49,
"target": 0.67,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.59,
"change": 0.55
},
"bbbp": {
"source": 0.76,
"target": 0.94,
"change": 0.18
},
"mutagenicit... | 1 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | drd2+plogp+qed |
mumoinstruct:train:f00fceb008763add | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.16, "target": 0.9, "change": 2.06}, "qed": {"source": 0.68, "target": 0.89, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.47, "change": 0.42}, "bbbp": {"source": 0.19, "target": 0.55, "change": 0.36},... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCC(NN4CCNCC4)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.16,
"target": 0.9,
"change": 2.06
},
"qed": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.47,
"change": 0.42
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:613d46dc37790930 | 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> Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.27, "change": 1.51}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.27, "target": 0.87, "change": 0.6}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "m... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 | {
"plogp": {
"source": 0.76,
"target": 2.27,
"change": 1.51
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.27,
"target": 0.87,
"change": 0.6
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 5 | train | seen | Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:f821d2770a62f542 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CC1CN2CCN1CC1CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCNc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CC1CN2CCN1CC1CC1", "properties": {"plogp": {"source": -7.78, "target": -0.79, "change": 6.99}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.36, "target": 0.77, "change": 0.41}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"source"... | drd2+plogp+qed | c1ccc2c(c1)CC1CN2CCN1CC1CC1 | CCNc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 | {
"plogp": {
"source": -7.78,
"target": -0.79,
"change": 6.99
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.36,
"target": 0.77,
"change": 0.41
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 0 | train | seen | CCNc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 | drd2+plogp+qed |
mumoinstruct:train:23126fbaed3d282e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]c([S+](C)[O-])c(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]cc(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]c([S+](C)[O-])c(c34)CC21", "properties": {"plogp": {"source": -1.2, "target": -0.12, "change": 1.08}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.7, "change": 0.54}, "bbbp": {"source": 0.85, "target": 0.97, "... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]c([S+](C)[O-])c(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]cc(c34)CC21 | {
"plogp": {
"source": -1.2,
"target": -0.12,
"change": 1.08
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.7,
"change": 0.54
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagenicity... | 0 | train | seen | CN1CC(C(=O)N2CCN(c3ccccn3)CC2)CC2c3cccc4[nH]cc(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:65fa5ec7964bebf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(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 (pe... | <SMILES> Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.47, "change": 2.56}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.69, "change": 0.66}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.47,
"change": 2.56
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.69,
"change": 0.66
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4nc5ccccc5nc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:ad64c8ad7b7881ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.82, "target": 0.44, "change": 1.26}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.66, "change": 0.53}, "bbbp": {"source": 0.61, "target": 0.76, "cha... | drd2+plogp+qed | O=c1n(-c2ccc(F)cc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": -0.82,
"target": 0.44,
"change": 1.26
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.66,
"change": 0.53
},
"bbbp": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"mutagenici... | 5 | train | seen | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:f69cde7ff8d4c771 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C", "properties": {"plogp": {"source": -7.37, "target": -0.08, "change": 7.29}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.78, "target": 0.39, "c... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C | Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C | {
"plogp": {
"source": -7.37,
"target": -0.08,
"change": 7.29
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.78,
"target": 0.39,
"change": -0.39
},
"mutageni... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C | drd2+plogp+qed |
mumoinstruct:train:18536414dcb704d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(Cl)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.32, "change": 7.06}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.09, "target": 0.79, "change": 0.7}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC(Cl)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": 0.32,
"change": 7.06
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.09,
"target": 0.79,
"change": 0.7
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 2 | train | seen | CC(Cl)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:6c485e2dfe404ddc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 </SMILES> | {"source_smiles": "CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.95, "change": 1.25}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.82, "target": 0.98, "change": 0.1... | drd2+plogp+qed | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCS(=O)(=O)CC3)cc2)cc1 | CC1CCCN1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 | {
"plogp": {
"source": 0.7,
"target": 1.95,
"change": 1.25
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.82,
"target": 0.98,
"change": 0.16
},
"mutagenicity... | 4 | train | seen | CC1CCCN1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:2a483f67faac8290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.51, "change": 9.3}, "qed": {"source": 0.26, "target": 0.5, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.57... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.51,
"change": 9.3
},
"qed": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 1 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:ae3b8fc08cf03964 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": 0.11, "target": 1.31, "change": 1.2}, "qed": {"source": 0.41, "target": 0.84, "change": 0.43}, "drd2": {"source": 0.05, "target": 0.54, "change": 0.49}, "bbbp": {"source": 0.8, "target": 0.94, "change": 0.14}, ... | drd2+plogp+qed | COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.11,
"target": 1.31,
"change": 1.2
},
"qed": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"drd2": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"bbbp": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"mutagenicity"... | 5 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:862058e4a8ad8be7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 1.61, "change": 1.15}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 1.61,
"change": 1.15
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicit... | 2 | train | seen | O=C(Cc1ccccn1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7ed425a3b9419a3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": -0.16, "target": 0.95, "change": 1.11}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.31, "target": 0.71, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.41, "change": -0.26}, "mutagenicity... | drd2+plogp+qed | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.16,
"target": 0.95,
"change": 1.11
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.31,
"target": 0.71,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.41,
"change": -0.26
},
"mutagenici... | 2 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:e9d464000884000f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCc1cc(N2CCN(C)CC2)nc2sc(C(N)=O)c(N)c12 </SMILES> | {"source_smiles": "CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12", "properties": {"plogp": {"source": -3.84, "target": 0.23, "change": 4.07}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.27, "change": 0.27}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "mutageni... | drd2+plogp+qed | CCCc1cc(N2CCCNC(=O)C2)nc2sc(C(N)=O)c(N)c12 | CCCc1cc(N2CCN(C)CC2)nc2sc(C(N)=O)c(N)c12 | {
"plogp": {
"source": -3.84,
"target": 0.23,
"change": 4.07
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.27,
"change": 0.27
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenicity"... | 2 | train | seen | CCCc1cc(N2CCN(C)CC2)nc2sc(C(N)=O)c(N)c12 | drd2+plogp+qed |
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