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:f9600fd0e952560d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.75, "change": 1.85}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br | {
"plogp": {
"source": -21.6,
"target": -19.75,
"change": 1.85
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Br | drd2+plogp+qed |
mumoinstruct:train:35acfbee2c988f6d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCCNC2CCc3ccccc3CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Oc1cccc2c1CC(NCCCc1ccccc1)CC2 </SMILES> | {"source_smiles": "c1ccc(CCCNC2CCc3ccccc3CC2)cc1", "properties": {"plogp": {"source": -0.65, "target": 1.57, "change": 2.22}, "qed": {"source": 0.64, "target": 0.82, "change": 0.18}, "drd2": {"source": 0.16, "target": 0.96, "change": 0.8}, "bbbp": {"source": 0.99, "target": 0.93, "change": -0.06}, "mutagenicity": {"sou... | drd2+plogp+qed | c1ccc(CCCNC2CCc3ccccc3CC2)cc1 | Oc1cccc2c1CC(NCCCc1ccccc1)CC2 | {
"plogp": {
"source": -0.65,
"target": 1.57,
"change": 2.22
},
"qed": {
"source": 0.64,
"target": 0.82,
"change": 0.18
},
"drd2": {
"source": 0.16,
"target": 0.96,
"change": 0.8
},
"bbbp": {
"source": 0.99,
"target": 0.93,
"change": -0.06
},
"mutagenici... | 4 | val | seen | Oc1cccc2c1CC(NCCCc1ccccc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:ead3bdea24d636ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCC(CC)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.53, "target": -26.99, "change": 1.54}, "qed": {"source": 0.59, "target": 0.83, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutageni... | drd2+plogp+qed | O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | CCC(CC)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.53,
"target": -26.99,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagen... | 1 | val | seen | CCC(CC)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:80ec94ab05da2e52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.11, "target": 1.51, "change": 1.4}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.86, "target": 0.96, "change": 0.1}, "mutagenicity":... | drd2+plogp+qed | COc1ccc(-n2nnnc2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.11,
"target": 1.51,
"change": 1.4
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity":... | 4 | val | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:1ae130a8781cb665 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCNCc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.86, "change": 2.07}, "qed": {"source": 0.22, "target": 0.35, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.77, "change": 0.7}, "bbbp": {"source": 0.95, "target": 0.95, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCNCc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.86,
"change": 2.07
},
"qed": {
"source": 0.22,
"target": 0.35,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.77,
"change": 0.7
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity": ... | 0 | val | seen | Fc1ccc(Cn2c(NC3CCN(CCNCc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:da6f91849c16ee18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.05, "target": 2.56, "change": 7.61}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.51, "change": 0.42}, "bbbp": {"source": 0.85, "targe... | drd2+plogp+qed | O=C(NS(=O)(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.05,
"target": 2.56,
"change": 7.61
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.51,
"change": 0.42
},
"bbbp": {
"source": 0.85,
"target": 0.83,
"change": -0.02
},
"mutagenic... | 5 | val | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | 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(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.77, "change": 1.14}, "qed": {"source": 0.42, "target": 0.53, "change": 0.11}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.54, "target": 0.75, ... | 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(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.77,
"change": 1.14
},
"qed": {
"source": 0.42,
"target": 0.53,
"change": 0.11
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"mutagenicit... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:0d7975f46ad0d2d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.29, "target": -26.8, "change": 2.49}, "qed": {"source": 0.43, "target": 0.71, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.89, "targe... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)N(C(C)=O)N(C(C)=O)C(C)=O)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.29,
"target": -26.8,
"change": 2.49
},
"qed": {
"source": 0.43,
"target": 0.71,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenic... | 2 | val | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:e3291dc1be99fb8e | 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(=O)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.24, "change": 6.5}, "qed": {"source": 0.63, "target": 0.91, "change": 0.28}, "drd2": {"source": 0.09, "target": 0.62, "change": 0.53}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC(=O)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": -0.24,
"change": 6.5
},
"qed": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"drd2": {
"source": 0.09,
"target": 0.62,
"change": 0.53
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 1 | val | seen | CC(=O)CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:ed3b104a0a17156b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCC1COc2ccccc2O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 </SMILES> | {"source_smiles": "N=C(N)NCC1COc2ccccc2O1", "properties": {"plogp": {"source": -0.97, "target": 0.09, "change": 1.06}, "qed": {"source": 0.48, "target": 0.94, "change": 0.46}, "drd2": {"source": 0.0, "target": 0.94, "change": 0.94}, "bbbp": {"source": 0.81, "target": 0.95, "change": 0.14}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | N=C(N)NCC1COc2ccccc2O1 | c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 | {
"plogp": {
"source": -0.97,
"target": 0.09,
"change": 1.06
},
"qed": {
"source": 0.48,
"target": 0.94,
"change": 0.46
},
"drd2": {
"source": 0,
"target": 0.94,
"change": 0.94
},
"bbbp": {
"source": 0.81,
"target": 0.95,
"change": 0.14
},
"mutagenicity"... | 1 | val | seen | c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2 | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.22, "change": 2.43}, "qed": {"source": 0.22, "target": 0.39, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.76, "change": 0.69}, "bbbp": {"source": 0.95, "target": 0.86, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.22,
"change": 2.43
},
"qed": {
"source": 0.22,
"target": 0.39,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.76,
"change": 0.69
},
"bbbp": {
"source": 0.95,
"target": 0.86,
"change": -0.09
},
"mutagenici... | 4 | val | seen | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:5a2a0c2b33203371 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.13, "target": 2.31, "change": 1.18}, "qed": {"source": 0.35, "target": 0.79, "change": 0.44}, "drd2": {"source": 0.01, "target": 0.86, "change": 0.85}, "bbbp": {"source": 0.69, "target": 0.99, "change": 0.3},... | drd2+plogp+qed | O=C(CCN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.13,
"target": 2.31,
"change": 1.18
},
"qed": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"drd2": {
"source": 0.01,
"target": 0.86,
"change": 0.85
},
"bbbp": {
"source": 0.69,
"target": 0.99,
"change": 0.3
},
"mutagenicity... | 2 | val | seen | O=C(CCN1CCN(c2ccccc2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:cc9ee5a33739f5fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(C)CCn1cc(S(=O)(=O)c2c(Cl)cccc2Cl)c2cccnc21 </SMILES> | {"source_smiles": "CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21", "properties": {"plogp": {"source": 0.48, "target": 1.68, "change": 1.2}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.47, "target": 0.89, "change": 0.42}, "bbbp": {"source": 0.77, "target": 0.89, "change": 0.12}, "muta... | drd2+plogp+qed | CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21 | CN(C)CCn1cc(S(=O)(=O)c2c(Cl)cccc2Cl)c2cccnc21 | {
"plogp": {
"source": 0.48,
"target": 1.68,
"change": 1.2
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.47,
"target": 0.89,
"change": 0.42
},
"bbbp": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"mutagenicity... | 0 | val | seen | CN(C)CCn1cc(S(=O)(=O)c2c(Cl)cccc2Cl)c2cccnc21 | drd2+plogp+qed |
mumoinstruct:train:b791073fc5d607bc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES> | {"source_smiles": "CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O", "properties": {"plogp": {"source": -2.73, "target": -1.67, "change": 1.06}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.72, "target": 0.67,... | drd2+plogp+qed | CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | {
"plogp": {
"source": -2.73,
"target": -1.67,
"change": 1.06
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.72,
"target": 0.67,
"change": -0.05
},
"mutageni... | 2 | val | seen | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | drd2+plogp+qed |
mumoinstruct:train:90737fec1cafdcf0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cccc3c2C1Cc1cccc(O)c1-3 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Oc1cccc2c1-c1cccc3c1C(C2)N(CCCF)CC3 </SMILES> | {"source_smiles": "CN1CCc2cccc3c2C1Cc1cccc(O)c1-3", "properties": {"plogp": {"source": -20.05, "target": 1.16, "change": 21.21}, "qed": {"source": 0.78, "target": 0.93, "change": 0.15}, "drd2": {"source": 0.47, "target": 0.92, "change": 0.45}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"s... | drd2+plogp+qed | CN1CCc2cccc3c2C1Cc1cccc(O)c1-3 | Oc1cccc2c1-c1cccc3c1C(C2)N(CCCF)CC3 | {
"plogp": {
"source": -20.05,
"target": 1.16,
"change": 21.21
},
"qed": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"drd2": {
"source": 0.47,
"target": 0.92,
"change": 0.45
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicit... | 5 | val | seen | Oc1cccc2c1-c1cccc3c1C(C2)N(CCCF)CC3 | drd2+plogp+qed |
mumoinstruct:train:920f24f2739ca64a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N", "properties": {"plogp": {"source": -0.83, "target": 0.75, "change": 1.58}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.75, "target": 0.67, "change": -... | drd2+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1(C)N | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.83,
"target": 0.75,
"change": 1.58
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.75,
"target": 0.67,
"change": -0.08
},
"mutagenic... | 0 | val | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | 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> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -19.11, "change": 5.45}, "qed": {"source": 0.32, "target": 0.54, "change": 0.22}, "drd2": {"source": 0.49, "target": 0.83, "change": 0.34}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.11,
"change": 5.45
},
"qed": {
"source": 0.32,
"target": 0.54,
"change": 0.22
},
"drd2": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"bbbp": {
"source": 0.85,
"target": 0.95,
"change": 0.1
},
"mutageni... | 5 | val | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:0b1f86de9836171c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCOC(=O)CCN1CCN(c2ccccn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "C=CCOC(=O)CCN1CCN(c2ccccn2)CC1", "properties": {"plogp": {"source": 0.51, "target": 1.68, "change": 1.17}, "qed": {"source": 0.58, "target": 0.79, "change": 0.21}, "drd2": {"source": 0.26, "target": 0.7, "change": 0.44}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"sourc... | drd2+plogp+qed | C=CCOC(=O)CCN1CCN(c2ccccn2)CC1 | O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.51,
"target": 1.68,
"change": 1.17
},
"qed": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"drd2": {
"source": 0.26,
"target": 0.7,
"change": 0.44
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 2 | val | seen | O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:218171aa96d4e1b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> c1ccc(CN2CCN(c3ncccn3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 1.32, "change": 8.64}, "qed": {"source": 0.6, "target": 0.84, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagen... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | c1ccc(CN2CCN(c3ncccn3)CC2)cc1 | {
"plogp": {
"source": -7.32,
"target": 1.32,
"change": 8.64
},
"qed": {
"source": 0.6,
"target": 0.84,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 2 | val | seen | c1ccc(CN2CCN(c3ncccn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:1e8c2fd4b36666ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.89, "change": 1.1}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.2... | drd2+plogp+qed | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.89,
"change": 1.1
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 2 | val | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bf83597bb85df773 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1", "properties": {"plogp": {"source": -4.1, "target": -2.9, "change": 1.2}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.52, "change": 0.47}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity":... | drd2+plogp+qed | CN1CCN(C2=Nc3cc(F)ccc3Nc3nn(C)nc32)CC1 | CCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1 | {
"plogp": {
"source": -4.1,
"target": -2.9,
"change": 1.2
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.52,
"change": 0.47
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 5 | val | seen | CCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1 | 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> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": 0.82, "target": 2.12, "change": 1.3}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.75, "change": 0.65}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mut... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.82,
"target": 2.12,
"change": 1.3
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.75,
"change": 0.65
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity":... | 4 | val | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:dc88dc1cc0c16a6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cnc(N2CCN(Cc3ccc(CN4CCN(c5ncccn5)CC4)cc3)CC2)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3ccc(CN4CCN(c5ncccn5)CC4)cc3)CC2)nc1", "properties": {"plogp": {"source": 0.9, "target": 2.27, "change": 1.37}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.92, "change": 0.75}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "m... | drd2+plogp+qed | c1cnc(N2CCN(Cc3ccc(CN4CCN(c5ncccn5)CC4)cc3)CC2)nc1 | Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 | {
"plogp": {
"source": 0.9,
"target": 2.27,
"change": 1.37
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.92,
"change": 0.75
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 2 | val | seen | Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:a400768dd43b4595 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "CNC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO", "properties": {"plogp": {"source": -3.09, "target": -1.88, "change": 1.21}, "qed": {"source": 0.62, "target": 0.77, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.32, "target": 0.51, "change": 0.19}, "mutagenicity": {... | drd2+plogp+qed | CNC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -3.09,
"target": -1.88,
"change": 1.21
},
"qed": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.32,
"target": 0.51,
"change": 0.19
},
"mutagenicity... | 5 | val | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.79, "change": 1.81}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.28, "target": 0.97, "change": 0.69}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -1.02,
"target": 0.79,
"change": 1.81
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0.28,
"target": 0.97,
"change": 0.69
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | val | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:0f727ede0adfcd2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 </SMILES> | {"source_smiles": "O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -19.84, "target": -18.79, "change": 1.05}, "qed": {"source": 0.35, "target": 0.51, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.54, "change": 0.49}, "bbbp": {"source": 0.71, "target": 0.8... | drd2+plogp+qed | O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | {
"plogp": {
"source": -19.84,
"target": -18.79,
"change": 1.05
},
"qed": {
"source": 0.35,
"target": 0.51,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.54,
"change": 0.49
},
"bbbp": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"mutagen... | 1 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | 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)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.78, "change": 1.15}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.32, "change": 0.22}, "bbbp": {"source": 0.54, "target": 0.7, "... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.78,
"change": 1.15
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.32,
"change": 0.22
},
"bbbp": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"mutagenicity... | 2 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:a8cc0f2d400cbb29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21", "properties": {"plogp": {"source": -3.41, "target": -2.12, "change": 1.29}, "qed": {"source": 0.5, "target": 0.7, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.66, "change": 0.63}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, "m... | drd2+plogp+qed | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -2.12,
"change": 1.29
},
"qed": {
"source": 0.5,
"target": 0.7,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.66,
"change": 0.63
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicity"... | 1 | val | seen | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -17.52, "change": 11.29}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -28.81,
"target": -17.52,
"change": 11.29
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutage... | 0 | val | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:0579269582593a29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 0.64, "change": 1.11}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.17, "target": 0.5, "change": 0.33}, "bbbp": {"source": 0.26, "target": 0.18, "change": -0.08}, "mutagenic... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | {
"plogp": {
"source": -0.47,
"target": 0.64,
"change": 1.11
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.17,
"target": 0.5,
"change": 0.33
},
"bbbp": {
"source": 0.26,
"target": 0.18,
"change": -0.08
},
"mutagenici... | 0 | val | seen | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f4b6f77980f76ec1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.68, "target": 1.74, "change": 1.06}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.1, "target": 0.66, "change": 0.56}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "m... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.68,
"target": 1.74,
"change": 1.06
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.1,
"target": 0.66,
"change": 0.56
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 1 | val | seen | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fbfd8c616d33e442 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.5, "change": 1.27}, "qed": {"source": 0.5, "target": 0.71, "change": 0.21}, "drd2": {"source": 0.06, "target": 0.26, "change": 0.2}, "bbbp": {"source": 0.97, "target": 0.97, "change": 0.0}, "mutagenicity": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cn(CCOCCOCCF)nn2)CC1 | COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.5,
"change": 1.27
},
"qed": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"drd2": {
"source": 0.06,
"target": 0.26,
"change": 0.2
},
"bbbp": {
"source": 0.97,
"target": 0.97,
"change": 0
},
"mutagenicity": {
... | 1 | val | seen | COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:aadc2fe182437e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.93, "change": 1.78}, "qed": {"source": 0.13, "target": 0.52, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.77, "change": 0.73}, "bbbp": {"source": 0.48, "target": 0.85, "chang... | drd2+plogp+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -21.71,
"target": -19.93,
"change": 1.78
},
"qed": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.77,
"change": 0.73
},
"bbbp": {
"source": 0.48,
"target": 0.85,
"change": 0.37
},
"mutagen... | 2 | val | seen | Nc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | drd2+plogp+qed |
mumoinstruct:train:f5d699e747c3a04d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.09, "change": 7.33}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.25, "target": 0.74, "change": 0.49}, "bbbp": {"source": 0.9, "target": 0.96, "change":... | drd2+plogp+qed | CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | {
"plogp": {
"source": -8.42,
"target": -1.09,
"change": 7.33
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"bbbp": {
"source": 0.9,
"target": 0.96,
"change": 0.06
},
"mutagenici... | 5 | val | seen | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | drd2+plogp+qed |
mumoinstruct:train:560debca212c5558 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC", "properties": {"plogp": {"source": 0.52, "target": 1.64, "change": 1.12}, "qed": {"source": 0.54, "target": 0.75, "change": 0.21}, "drd2": {"source": 0.27, "target": 1.0, "change": 0.73}, "bbbp": {"source": 0.95, "target": 0.94, "change": -0.01}, "... | drd2+plogp+qed | COC(CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)OC | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.52,
"target": 1.64,
"change": 1.12
},
"qed": {
"source": 0.54,
"target": 0.75,
"change": 0.21
},
"drd2": {
"source": 0.27,
"target": 1,
"change": 0.73
},
"bbbp": {
"source": 0.95,
"target": 0.94,
"change": -0.01
},
"mutagenicity"... | 2 | val | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7c15bd9625f89223 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.82, "change": 3.31}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.96, "change": 0.91}, "bbbp": {"source": 0.24, "target": 0.64, "change": 0.4... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.82,
"change": 3.31
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.96,
"change": 0.91
},
"bbbp": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"mutagenicity... | 4 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:784fb674ccfbadf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.15, "change": 1.04}, "qed": {"source": 0.42, "target": 0.6, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.65, "target": 0.73, "change": 0.08}, "muta... | drd2+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.15,
"change": 1.04
},
"qed": {
"source": 0.42,
"target": 0.6,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.65,
"target": 0.73,
"change": 0.08
},
"mutagenicity": ... | 1 | val | seen | CCCNCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | 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> CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.71, "target": 1.74, "change": 1.03}, "qed": {"source": 0.65, "target": 0.86, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.66, "change": 0.57}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 1.74,
"change": 1.03
},
"qed": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.66,
"change": 0.57
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 1 | val | seen | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:638d663d9eafc62b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)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(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 0.35, "change": 1.87}, "qed": {"source": 0.3, "target": 0.76, "change": 0.46}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.55, "change": 0.05}, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)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": -1.52,
"target": 0.35,
"change": 1.87
},
"qed": {
"source": 0.3,
"target": 0.76,
"change": 0.46
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.55,
"change": 0.05
},
"mutagenicity... | 0 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:f1370afda646f9bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc(O)c(N)c2c1CC(c1ccncc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCCc1c(O)nc(C)c2c1CCC(c1ccncc1)C2 </SMILES> | {"source_smiles": "Cc1nc(O)c(N)c2c1CC(c1ccncc1)CC2", "properties": {"plogp": {"source": -0.22, "target": 0.83, "change": 1.05}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.43, "change": 0.28}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05}, "mutagenicity": {"s... | drd2+plogp+qed | Cc1nc(O)c(N)c2c1CC(c1ccncc1)CC2 | CCCc1c(O)nc(C)c2c1CCC(c1ccncc1)C2 | {
"plogp": {
"source": -0.22,
"target": 0.83,
"change": 1.05
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.43,
"change": 0.28
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenici... | 2 | val | seen | CCCc1c(O)nc(C)c2c1CCC(c1ccncc1)C2 | drd2+plogp+qed |
mumoinstruct:train:1e88072f044e18db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Clc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1", "properties": {"plogp": {"source": 2.14, "target": 3.15, "change": 1.01}, "qed": {"source": 0.4, "target": 0.64, "change": 0.24}, "drd2": {"source": 0.14, "target": 0.36, "change": 0.22}, "bbbp": {"source": 0.9, "target": 0.99, "change": 0.09}, "m... | drd2+plogp+qed | O=C(C=Cc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1)N1CCOCC1 | Clc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1 | {
"plogp": {
"source": 2.14,
"target": 3.15,
"change": 1.01
},
"qed": {
"source": 0.4,
"target": 0.64,
"change": 0.24
},
"drd2": {
"source": 0.14,
"target": 0.36,
"change": 0.22
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenicity"... | 1 | val | seen | Clc1ccc(Sc2ccccc2NCCCN2CCOCC2)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:78384bff018561dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 </SMILES> | {"source_smiles": "O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1", "properties": {"plogp": {"source": -0.88, "target": 1.29, "change": 2.17}, "qed": {"source": 0.46, "target": 0.62, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.74, "target": 0.99, "c... | drd2+plogp+qed | O=C(C1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1)N1CCC(O)C(O)C1 | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | {
"plogp": {
"source": -0.88,
"target": 1.29,
"change": 2.17
},
"qed": {
"source": 0.46,
"target": 0.62,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 5 | val | seen | CCN(CC)CC1C=C2c3cccc4[nH]cc(c34)CC2N(C(=O)Nc2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:e3291dc1be99fb8e | 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> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.39, "change": 7.13}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.94, "change": 0.85}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 | {
"plogp": {
"source": -6.74,
"target": 0.39,
"change": 7.13
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.94,
"change": 0.85
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 1 | val | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CCC1 | 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(Cc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.59, "change": 2.39}, "qed": {"source": 0.42, "target": 0.85, "change": 0.43}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.59,
"change": 2.39
},
"qed": {
"source": 0.42,
"target": 0.85,
"change": 0.43
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity... | 4 | val | seen | O=C(Cc1cccc(Br)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6302be350fb098da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.13, "target": 1.01, "change": 2.14}, "qed": {"source": 0.54, "target": 0.69, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.65, "target": 0.52, "change": -0.13}, "mutagenicity": {"sourc... | drd2+plogp+qed | CS(=O)(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.13,
"target": 1.01,
"change": 2.14
},
"qed": {
"source": 0.54,
"target": 0.69,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.65,
"target": 0.52,
"change": -0.13
},
"mutagenicity":... | 1 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b5adf2713552905c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1", "properties": {"plogp": {"source": -1.58, "target": 0.84, "change": 2.42}, "qed": {"source": 0.55, "target": 0.8, "change": 0.25}, "drd2": {"source": 0.25, "target": 0.54, "change": 0.29}, "bbbp": {"source": 0.98, "target": 0.99, "chang... | drd2+plogp+qed | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -1.58,
"target": 0.84,
"change": 2.42
},
"qed": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"drd2": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 1 | val | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:5defc13586de99af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 </SMILES> | {"source_smiles": "c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1", "properties": {"plogp": {"source": -5.63, "target": 0.55, "change": 6.18}, "qed": {"source": 0.62, "target": 0.82, "change": 0.2}, "drd2": {"source": 0.15, "target": 0.79, "change": 0.64}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenici... | drd2+plogp+qed | c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1 | CC12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 | {
"plogp": {
"source": -5.63,
"target": 0.55,
"change": 6.18
},
"qed": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"drd2": {
"source": 0.15,
"target": 0.79,
"change": 0.64
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity":... | 0 | val | seen | CC12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 | drd2+plogp+qed |
mumoinstruct:train:f9047204d251304f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 0.49, "target": 1.84, "change": 1.35}, "qed": {"source": 0.42, "target": 0.59, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.36, "change": 0.28}, "bbbp": {"source": 0.36, "target": 0.91, "change": ... | drd2+plogp+qed | CC(C)CC(NC(=O)c1ccncc1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 | {
"plogp": {
"source": 0.49,
"target": 1.84,
"change": 1.35
},
"qed": {
"source": 0.42,
"target": 0.59,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.36,
"change": 0.28
},
"bbbp": {
"source": 0.36,
"target": 0.91,
"change": 0.55
},
"mutagenicit... | 0 | val | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:88e9e29ad5b435ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -19.84, "target": -18.74, "change": 1.1}, "qed": {"source": 0.35, "target": 0.57, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.95, "change": 0.9}, "bbbp": {"source": 0.71, "target": 0.78,... | drd2+plogp+qed | O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": -19.84,
"target": -18.74,
"change": 1.1
},
"qed": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.95,
"change": 0.9
},
"bbbp": {
"source": 0.71,
"target": 0.78,
"change": 0.07
},
"mutagenic... | 4 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:17003dbad616eb4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(C[NH+]2CCC(C)(C(=O)[O-])C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1cc(C[NH+]2CCC(C)(C(=O)[O-])C2)c2ccccc2n1 </SMILES> | {"source_smiles": "Cc1cccc(C[NH+]2CCC(C)(C(=O)[O-])C2)n1", "properties": {"plogp": {"source": -4.57, "target": -3.21, "change": 1.36}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.18, "target": 0.51, "change": 0.33}, "mutagenicity":... | bbbp+plogp+qed | Cc1cccc(C[NH+]2CCC(C)(C(=O)[O-])C2)n1 | Cc1cc(C[NH+]2CCC(C)(C(=O)[O-])C2)c2ccccc2n1 | {
"plogp": {
"source": -4.57,
"target": -3.21,
"change": 1.36
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.18,
"target": 0.51,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | Cc1cc(C[NH+]2CCC(C)(C(=O)[O-])C2)c2ccccc2n1 | bbbp+plogp+qed |
mumoinstruct:train:049f803ab7999285 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.04, "target": -0.36, "change": 1.68}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.53, "target": 0.86, "change": 0.33}, "muta... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCNS3(=O)=O)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.04,
"target": -0.36,
"change": 1.68
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(-n3ccnc3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:771556720e874dea | 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 BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.28, "change": 1.01}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.68, "change": ... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.28,
"change": 1.01
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:7fda836e29b3bf6b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.01, "change": 1.6}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "bbbp": {"source": 0.19, "target":... | bbbp+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.59,
"target": 1.01,
"change": 1.6
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.19,
"target": 0.6,
"change": 0.41
},
"mutagenicity... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | bbbp+plogp+qed |
mumoinstruct:train:e0fc385b23e84567 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1nc2n(c1=O)CCCCC2)NC1CC[NH+]2CCCCC12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCCC1 </SMILES> | {"source_smiles": "O=C(Cn1nc2n(c1=O)CCCCC2)NC1CC[NH+]2CCCCC12", "properties": {"plogp": {"source": -7.56, "target": -3.3, "change": 4.26}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.21, "target": 0.96, "change": 0.75}, "mutagen... | bbbp+plogp+qed | O=C(Cn1nc2n(c1=O)CCCCC2)NC1CC[NH+]2CCCCC12 | O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCCC1 | {
"plogp": {
"source": -7.56,
"target": -3.3,
"change": 4.26
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.21,
"target": 0.96,
"change": 0.75
},
"mutagenicity... | 2 | train | seen | O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:f3c458e0175bff81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1cc(C(=O)NCC(C)CN2CC[NH+](C)CC2)c(C)o1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CNS(=O)(=O)c1cc(C(=O)NCC(C)Cn2cccn2)c(C)o1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1cc(C(=O)NCC(C)CN2CC[NH+](C)CC2)c(C)o1", "properties": {"plogp": {"source": -3.76, "target": -1.17, "change": 2.59}, "qed": {"source": 0.55, "target": 0.77, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.19, "target": 0.46, "change": 0.27},... | bbbp+plogp+qed | CNS(=O)(=O)c1cc(C(=O)NCC(C)CN2CC[NH+](C)CC2)c(C)o1 | CNS(=O)(=O)c1cc(C(=O)NCC(C)Cn2cccn2)c(C)o1 | {
"plogp": {
"source": -3.76,
"target": -1.17,
"change": 2.59
},
"qed": {
"source": 0.55,
"target": 0.77,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.19,
"target": 0.46,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | CNS(=O)(=O)c1cc(C(=O)NCC(C)Cn2cccn2)c(C)o1 | bbbp+plogp+qed |
mumoinstruct:train:6d98f892994b480b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)C1CCC(C[NH3+])C([NH+]2CCCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CC(C)(C)C1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)C1 </SMILES> | {"source_smiles": "CC(C)(C)C1CCC(C[NH3+])C([NH+]2CCCC2)C1", "properties": {"plogp": {"source": -4.17, "target": -2.25, "change": 1.92}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.09, "change": 0.08}, "bbbp": {"source": 0.62, "target": 0.83, "change": 0.21}, "mutagenici... | bbbp+plogp+qed | CC(C)(C)C1CCC(C[NH3+])C([NH+]2CCCC2)C1 | CC(C)(C)C1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)C1 | {
"plogp": {
"source": -4.17,
"target": -2.25,
"change": 1.92
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.09,
"change": 0.08
},
"bbbp": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"mutagenic... | 2 | train | seen | CC(C)(C)C1CCC(Cc2ccc([NH3+])cc2)C([NH+]2CCCC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:fdfe492cee1d9ec1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(NC(=O)CCN2CCN(CCO)CC2)c(OC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 </SMILES> | {"source_smiles": "COc1ccc(NC(=O)CCN2CCN(CCO)CC2)c(OC)c1", "properties": {"plogp": {"source": 0.27, "target": 1.87, "change": 1.6}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenicity": ... | bbbp+plogp+qed | COc1ccc(NC(=O)CCN2CCN(CCO)CC2)c(OC)c1 | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | {
"plogp": {
"source": 0.27,
"target": 1.87,
"change": 1.6
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicity": ... | 5 | train | seen | COc1ccc(OC)c(NC(=O)CCN2CCC(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:a6cec40fea11ce26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC1(CO)CCCC1NC(=O)NCc1cccc(Br)c1 </SMILES> | {"source_smiles": "CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1", "properties": {"plogp": {"source": -2.35, "target": 0.2, "change": 2.55}, "qed": {"source": 0.6, "target": 0.79, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.96, "change": 0.61}, "mutagenicity"... | bbbp+plogp+qed | CC[NH+](C)Cc1cccc(CNC(=O)NC2CCCC2(C)CO)c1 | CC1(CO)CCCC1NC(=O)NCc1cccc(Br)c1 | {
"plogp": {
"source": -2.35,
"target": 0.2,
"change": 2.55
},
"qed": {
"source": 0.6,
"target": 0.79,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.96,
"change": 0.61
},
"mutagenicity": {
... | 0 | train | seen | CC1(CO)CCCC1NC(=O)NCc1cccc(Br)c1 | bbbp+plogp+qed |
mumoinstruct:train:4e6991852feab355 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH+]1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1 </SMILES> | {"source_smiles": "CCC[NH+]1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1", "properties": {"plogp": {"source": -10.06, "target": -7.15, "change": 2.91}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.11, "target": 0.72, "change": 0.61}, "mutagen... | bbbp+plogp+qed | CCC[NH+]1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1 | CC1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1 | {
"plogp": {
"source": -10.06,
"target": -7.15,
"change": 2.91
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.11,
"target": 0.72,
"change": 0.61
},
"mutagenici... | 2 | train | seen | CC1CCCC2(CC1)C[NH+]=C(N)N2CC1CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:388277fe770807e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nnc(-c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCC(Oc2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 </SMILES> | {"source_smiles": "Cn1nnc(-c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)n1", "properties": {"plogp": {"source": -1.55, "target": -0.53, "change": 1.02}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.12, "change": 0.12}, "bbbp": {"source": 0.54, "target": 0.8, "change": 0.26}, ... | bbbp+plogp+qed | Cn1nnc(-c2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)n1 | CN1CCC(Oc2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | {
"plogp": {
"source": -1.55,
"target": -0.53,
"change": 1.02
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.12,
"change": 0.12
},
"bbbp": {
"source": 0.54,
"target": 0.8,
"change": 0.26
},
"mutagenicity"... | 1 | train | seen | CN1CCC(Oc2ccc(-c3ccc4c(c3)OCC3C(CO)OC(=O)N43)cn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:74e0325f22c793ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(C(=O)[O-])o1)NC1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> O=C(NCc1ccccc1)NC1CCS(=O)(=O)C1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(C(=O)[O-])o1)NC1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -2.81, "target": -0.25, "change": 2.56}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.94, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | O=C(NCc1ccc(C(=O)[O-])o1)NC1CCS(=O)(=O)C1 | O=C(NCc1ccccc1)NC1CCS(=O)(=O)C1 | {
"plogp": {
"source": -2.81,
"target": -0.25,
"change": 2.56
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.94,
"change": 0.33
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1ccccc1)NC1CCS(=O)(=O)C1 | bbbp+plogp+qed |
mumoinstruct:train:11d0b73332caf806 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1noc(C)c1C(C)NC(=O)CC[NH2+]C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F </SMILES> | {"source_smiles": "Cc1noc(C)c1C(C)NC(=O)CC[NH2+]C(C)C", "properties": {"plogp": {"source": -2.07, "target": 0.45, "change": 2.52}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.99, "change": 0.48}, "mutagenicity": {"s... | bbbp+plogp+qed | Cc1noc(C)c1C(C)NC(=O)CC[NH2+]C(C)C | Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F | {
"plogp": {
"source": -2.07,
"target": 0.45,
"change": 2.52
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagenicity": {
... | 2 | train | seen | Cc1noc(C)c1C(C)NC(=O)CCC(F)(F)F | bbbp+plogp+qed |
mumoinstruct:train:67632ea1d061a28c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCOc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1", "properties": {"plogp": {"source": -1.06, "target": 0.35, "change": 1.41}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.44, "target": 0.72, "change": 0.28}, "mutagenici... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | CCOc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | {
"plogp": {
"source": -1.06,
"target": 0.35,
"change": 1.41
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"mutagenicity": {
... | 5 | train | seen | CCOc1ccc(NC2=NC(=O)C(CC(=O)O)S2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:d061bb42a0316406 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Cn1ncnc1C[NH+]1CCC(C(=O)[O-])C1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1cccc(NC(=O)C2CC[NH+](Cc3ncnn3CC(C)C)C2C)c1 </SMILES> | {"source_smiles": "CC(C)Cn1ncnc1C[NH+]1CCC(C(=O)[O-])C1C", "properties": {"plogp": {"source": -5.17, "target": -1.82, "change": 3.35}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.2, "target": 0.61, "change": 0.41}, "mutagenicity": {... | bbbp+plogp+qed | CC(C)Cn1ncnc1C[NH+]1CCC(C(=O)[O-])C1C | Cc1cccc(NC(=O)C2CC[NH+](Cc3ncnn3CC(C)C)C2C)c1 | {
"plogp": {
"source": -5.17,
"target": -1.82,
"change": 3.35
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.2,
"target": 0.61,
"change": 0.41
},
"mutagenicity": {
... | 5 | train | seen | Cc1cccc(NC(=O)C2CC[NH+](Cc3ncnn3CC(C)C)C2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:35d4a9349f639ba3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.29, "target": -28.09, "change": 2.2}, "qed": {"source": 0.35, "target": 0.55, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.51, "target": 0.98, "change"... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.29,
"target": -28.09,
"change": 2.2
},
"qed": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.51,
"target": 0.98,
"change": 0.47
},
"mutagenici... | 0 | train | seen | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:541aed5ddc1924b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.2, "change": 1.26}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.18, "target": 0.39, "change... | bbbp+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.2,
"change": 1.26
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.18,
"target": 0.39,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e7b6047ec0bb33a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(=O)O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(=O)O)c1", "properties": {"plogp": {"source": -0.44, "target": 0.58, "change": 1.02}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.29, "target": 0.87, "change": 0.58}, "muta... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(C(=O)O)c1 | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | {
"plogp": {
"source": -0.44,
"target": 0.58,
"change": 1.02
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.29,
"target": 0.87,
"change": 0.58
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | bbbp+plogp+qed |
mumoinstruct:train:07c97154ac58393d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)n1 </SMILES> | {"source_smiles": "Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1", "properties": {"plogp": {"source": -2.15, "target": 1.56, "change": 3.71}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "m... | bbbp+plogp+qed | Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCC([NH+](C)C)C3)C2)n1 | Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)n1 | {
"plogp": {
"source": -2.15,
"target": 1.56,
"change": 3.71
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity": {
... | 0 | train | seen | Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)n1 | bbbp+plogp+qed |
mumoinstruct:train:9034a84f89e79d4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)C)c(OCC(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)C)c(OCC(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)c1", "properties": {"plogp": {"source": -1.38, "target": 1.57, "change": 2.95}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.12, "change": 0.12}, "bbbp": {"source": 0.47, "target": 0.96, "change": 0.49}, ... | bbbp+plogp+qed | Cc1ccc(C(C)C)c(OCC(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)c1 | Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1 | {
"plogp": {
"source": -1.38,
"target": 1.57,
"change": 2.95
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.12,
"change": 0.12
},
"bbbp": {
"source": 0.47,
"target": 0.96,
"change": 0.49
},
"mutagenicity"... | 0 | train | seen | Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:92f61718425f8efd | 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 BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.5, "change": 1.47}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.42, "change": 0.4}, "bbbp": {"source": 0.36, "target": 0.62, "change":... | bbbp+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(C2CNC2)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.5,
"change": 1.47
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.42,
"change": 0.4
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicit... | 1 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6f5c47f59714cbae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C(Cc1cncnc1)C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCOC(=O)C([NH3+])Cc1cncnc1 </SMILES> | {"source_smiles": "[NH3+]C(Cc1cncnc1)C(=O)[O-]", "properties": {"plogp": {"source": -4.92, "target": -2.81, "change": 2.11}, "qed": {"source": 0.53, "target": 0.64, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.53, "change": 0.31}, "mutagenicity": {"source"... | bbbp+plogp+qed | [NH3+]C(Cc1cncnc1)C(=O)[O-] | CCOC(=O)C([NH3+])Cc1cncnc1 | {
"plogp": {
"source": -4.92,
"target": -2.81,
"change": 2.11
},
"qed": {
"source": 0.53,
"target": 0.64,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.53,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)C([NH3+])Cc1cncnc1 | bbbp+plogp+qed |
mumoinstruct:train:74dba08a9be6667a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": -0.39, "target": 1.21, "change": 1.6}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.11, "target": 0.39, "change"... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | {
"plogp": {
"source": -0.39,
"target": 1.21,
"change": 1.6
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.11,
"target": 0.39,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(N)cc4)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:787fcc812d8265fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.01, "target": 1.01, "change": 1.02}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.31, "target": 0.04, "change": -0.27}, "bbbp": {"source": 0.45, "target": 0.67, "chan... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.01,
"target": 1.01,
"change": 1.02
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.31,
"target": 0.04,
"change": -0.27
},
"bbbp": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)(CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:12e941947c061747 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(C(=O)[O-])ccc1C(=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccccc1C(=O)[O-] </SMILES> | {"source_smiles": "O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(C(=O)[O-])ccc1C(=O)[O-]", "properties": {"plogp": {"source": -1.4, "target": 0.3, "change": 1.7}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.23, "target": 0.54, "change": 0.31}... | bbbp+plogp+qed | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1cc(C(=O)[O-])ccc1C(=O)[O-] | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccccc1C(=O)[O-] | {
"plogp": {
"source": -1.4,
"target": 0.3,
"change": 1.7
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.23,
"target": 0.54,
"change": 0.31
},
"mutagenicity": {
"s... | 0 | train | seen | O=C(CN1C(=O)C(=Cc2cccs2)SC1=S)Nc1ccccc1C(=O)[O-] | bbbp+plogp+qed |
mumoinstruct:train:5961b1ef177ed14d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.21, "change": 1.55}, "qed": {"source": 0.73, "target": 0.87, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.04, "change": -0.06}, "bbbp": {"source": 0.22, "target": 0.68, "change": 0.46}, "mu... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.34,
"target": 0.21,
"change": 1.55
},
"qed": {
"source": 0.73,
"target": 0.87,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.04,
"change": -0.06
},
"bbbp": {
"source": 0.22,
"target": 0.68,
"change": 0.46
},
"mutagenici... | 2 | train | seen | NCC1CCCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:4172dbfd423c304f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.69, "change": 1.3}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.91, "change": 0.37}, "mu... | bbbp+plogp+qed | COc1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 | COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.69,
"change": 1.3
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.91,
"change": 0.37
},
"mutagenicity": {
... | 1 | train | seen | COc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:acd83846976370af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOCC3)CC2)ncc1Cl </SMILES> | {"source_smiles": "Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl", "properties": {"plogp": {"source": -0.94, "target": 1.62, "change": 2.56}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}... | bbbp+plogp+qed | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CS(=O)(=O)CC3O)CC2)ncc1Cl | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOCC3)CC2)ncc1Cl | {
"plogp": {
"source": -0.94,
"target": 1.62,
"change": 2.56
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity":... | 0 | train | seen | Cc1cccnc1-c1cc(N2CCC(C(=O)NC3CCOCC3)CC2)ncc1Cl | bbbp+plogp+qed |
mumoinstruct:train:bfa1293a075f8f60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> Cc1ccc(CC(=O)NCc2cccnc2)cc1 </SMILES> | {"source_smiles": "O=C(CC(=O)NCc1cccnc1)NCc1cccnc1", "properties": {"plogp": {"source": 0.3, "target": 1.78, "change": 1.48}, "qed": {"source": 0.77, "target": 0.89, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mutagenicity": {"source"... | bbbp+plogp+qed | O=C(CC(=O)NCc1cccnc1)NCc1cccnc1 | Cc1ccc(CC(=O)NCc2cccnc2)cc1 | {
"plogp": {
"source": 0.3,
"target": 1.78,
"change": 1.48
},
"qed": {
"source": 0.77,
"target": 0.89,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(CC(=O)NCc2cccnc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:581ae9cfbdbc5729 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1Sc2ccccc2NC1=O)NCC(c1ccco1)[NH+]1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(CC1Sc2ccccc2NC1=O)NCC(Cl)c1ccco1 </SMILES> | {"source_smiles": "O=C(CC1Sc2ccccc2NC1=O)NCC(c1ccco1)[NH+]1CCCCC1", "properties": {"plogp": {"source": -1.6, "target": 0.27, "change": 1.87}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.94, "change": 0.27}, "mutagen... | bbbp+plogp+qed | O=C(CC1Sc2ccccc2NC1=O)NCC(c1ccco1)[NH+]1CCCCC1 | O=C(CC1Sc2ccccc2NC1=O)NCC(Cl)c1ccco1 | {
"plogp": {
"source": -1.6,
"target": 0.27,
"change": 1.87
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicity": {
... | 0 | train | seen | O=C(CC1Sc2ccccc2NC1=O)NCC(Cl)c1ccco1 | bbbp+plogp+qed |
mumoinstruct:train:cf56bd936fcce216 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)NCC(=O)N(C)C2CCC[NH+](C)C2)cc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Cc1ccc(C(=O)NCC(=O)N(C)C2CCCC(C)C2)cc1C </SMILES> | {"source_smiles": "Cc1ccc(C(=O)NCC(=O)N(C)C2CCC[NH+](C)C2)cc1C", "properties": {"plogp": {"source": -2.38, "target": 0.89, "change": 3.27}, "qed": {"source": 0.83, "target": 0.93, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.98, "change": 0.5}, "mutagenicit... | bbbp+plogp+qed | Cc1ccc(C(=O)NCC(=O)N(C)C2CCC[NH+](C)C2)cc1C | Cc1ccc(C(=O)NCC(=O)N(C)C2CCCC(C)C2)cc1C | {
"plogp": {
"source": -2.38,
"target": 0.89,
"change": 3.27
},
"qed": {
"source": 0.83,
"target": 0.93,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc(C(=O)NCC(=O)N(C)C2CCCC(C)C2)cc1C | bbbp+plogp+qed |
mumoinstruct:train:b7f6b872c33e7a79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 </SMILES> | {"source_smiles": "O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1", "properties": {"plogp": {"source": -0.7, "target": 0.58, "change": 1.28}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.48, "target": 0.87, "change": 0.39}, "mutage... | bbbp+plogp+qed | O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(CO)c1 | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | {
"plogp": {
"source": -0.7,
"target": 0.58,
"change": 1.28
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | CC(C)(C)c1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1 | bbbp+plogp+qed |
mumoinstruct:train:b3844285c944769b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.76, "change": 2.32}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "muta... | bbbp+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.76,
"change": 2.32
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenici... | 0 | train | seen | CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9441244da5d87403 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NC4CCS(=O)(=O)C4)c3)c(=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> C=C(C)COc1ccc2nc(C)n(-c3cccc(OC)c3)c(=O)c2c1 </SMILES> | {"source_smiles": "C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NC4CCS(=O)(=O)C4)c3)c(=O)c2c1", "properties": {"plogp": {"source": 0.32, "target": 2.07, "change": 1.75}, "qed": {"source": 0.56, "target": 0.67, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.61, "target": 0.88, "change"... | bbbp+plogp+qed | C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NC4CCS(=O)(=O)C4)c3)c(=O)c2c1 | C=C(C)COc1ccc2nc(C)n(-c3cccc(OC)c3)c(=O)c2c1 | {
"plogp": {
"source": 0.32,
"target": 2.07,
"change": 1.75
},
"qed": {
"source": 0.56,
"target": 0.67,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.61,
"target": 0.88,
"change": 0.27
},
"mutagenicity": {
... | 2 | train | seen | C=C(C)COc1ccc2nc(C)n(-c3cccc(OC)c3)c(=O)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:485e854ff7bbc40e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.48, "target": 2.62, "change": 1.14}, "qed": {"source": 0.33, "target": 0.78, "change": 0.45}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.57, "target": 0.99, "change": 0.4... | bbbp+plogp+qed | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1 | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | {
"plogp": {
"source": 1.48,
"target": 2.62,
"change": 1.14
},
"qed": {
"source": 0.33,
"target": 0.78,
"change": 0.45
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicit... | 5 | train | seen | O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:c9c0be3ac8b50e2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)n1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1", "properties": {"plogp": {"source": -3.6, "target": 0.9, "change": 4.5}, "qed": {"source": 0.38, "target": 0.8, "change": 0.42}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.84, "change": 0.43}, ... | bbbp+plogp+qed | O=C(Nc1ccc(C2[NH+]=c3ccccc3=[NH+]2)cc1)c1cccc(-n2cnnc2)n1 | O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)n1 | {
"plogp": {
"source": -3.6,
"target": 0.9,
"change": 4.5
},
"qed": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"mutagenicity": {
"s... | 4 | train | seen | O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:9870698636204703 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1", "properties": {"plogp": {"source": 0.14, "target": 1.36, "change": 1.22}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.3, "target": 0.91, "change": 0.... | bbbp+plogp+qed | CC(=O)NS(=O)(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1 | CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.36,
"change": 1.22
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.3,
"target": 0.91,
"change": 0.61
},
"mutagenicity": ... | 4 | train | seen | CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:fb6ce202c4d30a24 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.24, "change": 1.26}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | bbbp+plogp+qed | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.24,
"change": 1.26
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | bbbp+plogp+qed |
mumoinstruct:train:dd861c1c767b2c97 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NCC(O)COc1ccccc1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CC(C)(C)NCC(O)COc1ccccc1-c1ccccc1 </SMILES> | {"source_smiles": "CC(C)(C)NCC(O)COc1ccccc1CO", "properties": {"plogp": {"source": -0.0, "target": 1.77, "change": 1.77}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.8, "change": 0.22}, "mutagenicity": {"source": 0.... | bbbp+plogp+qed | CC(C)(C)NCC(O)COc1ccccc1CO | CC(C)(C)NCC(O)COc1ccccc1-c1ccccc1 | {
"plogp": {
"source": 0,
"target": 1.77,
"change": 1.77
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"mutagenicity": {
"so... | 0 | train | seen | CC(C)(C)NCC(O)COc1ccccc1-c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:544d2b87cfc235d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C </SMILES> | {"source_smiles": "CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C", "properties": {"plogp": {"source": 0.72, "target": 2.05, "change": 1.33}, "qed": {"source": 0.74, "target": 0.86, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31}, "mutagenicity": {"source"... | bbbp+plogp+qed | CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C | CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C | {
"plogp": {
"source": 0.72,
"target": 2.05,
"change": 1.33
},
"qed": {
"source": 0.74,
"target": 0.86,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity": {
... | 4 | train | seen | CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C | bbbp+plogp+qed |
mumoinstruct:train:8680f9f11ecfe16a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CO", "properties": {"plogp": {"source": -0.47, "target": 0.57, "change": 1.04}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.16, "target": 0.29, "change": 0.13}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42}, "mutagenic... | bbbp+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CO | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -0.47,
"target": 0.57,
"change": 1.04
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.16,
"target": 0.29,
"change": 0.13
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicit... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | bbbp+plogp+qed |
mumoinstruct:train:0d504cf7689f8420 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2nc(N3CCNCC3)cnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Clc1cc2ncc(N3CCNCC3)nc2cc1Cl </SMILES> | {"source_smiles": "Oc1ccc2nc(N3CCNCC3)cnc2c1", "properties": {"plogp": {"source": -0.17, "target": 0.93, "change": 1.1}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.06, "change": -0.08}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutagenicity": {"source"... | bbbp+plogp+qed | Oc1ccc2nc(N3CCNCC3)cnc2c1 | Clc1cc2ncc(N3CCNCC3)nc2cc1Cl | {
"plogp": {
"source": -0.17,
"target": 0.93,
"change": 1.1
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.06,
"change": -0.08
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 4 | train | seen | Clc1cc2ncc(N3CCNCC3)nc2cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:34700e3aa0573abb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C(C)(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C(C)(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1", "properties": {"plogp": {"source": -3.33, "target": -1.0, "change": 2.33}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.24, "target": 0.92, "change": 0.68}, "muta... | bbbp+plogp+qed | C[NH+](C)C(C)(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 | CC(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 | {
"plogp": {
"source": -3.33,
"target": -1,
"change": 2.33
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.24,
"target": 0.92,
"change": 0.68
},
"mutagenicity":... | 5 | train | seen | CC(C)CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b10ecb14bd677318 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 </SMILES> | {"source_smiles": "O=C([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1", "properties": {"plogp": {"source": -2.31, "target": -0.22, "change": 2.09}, "qed": {"source": 0.73, "target": 0.86, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.81, "change": 0.67}, "m... | bbbp+plogp+qed | O=C([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 | O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 | {
"plogp": {
"source": -2.31,
"target": -0.22,
"change": 2.09
},
"qed": {
"source": 0.73,
"target": 0.86,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.81,
"change": 0.67
},
"mutagenicity": {
... | 4 | train | seen | O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:fb54ab07c780acb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1(C[NH+]2CCCC2CN2CCOCC2)COC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> OCC1(C[NH+]2CCCC2CC2CCCCC2)COC1 </SMILES> | {"source_smiles": "OCC1(C[NH+]2CCCC2CN2CCOCC2)COC1", "properties": {"plogp": {"source": -4.68, "target": -2.82, "change": 1.86}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.14, "target": 0.39, "change": 0.25}, "mutagenicity": {"sou... | bbbp+plogp+qed | OCC1(C[NH+]2CCCC2CN2CCOCC2)COC1 | OCC1(C[NH+]2CCCC2CC2CCCCC2)COC1 | {
"plogp": {
"source": -4.68,
"target": -2.82,
"change": 1.86
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.14,
"target": 0.39,
"change": 0.25
},
"mutagenicity": {
... | 5 | train | seen | OCC1(C[NH+]2CCCC2CC2CCCCC2)COC1 | bbbp+plogp+qed |
mumoinstruct:train:6d17dc3d1d875b29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OCCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C </SMILES> | {"source_smiles": "O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OCCO2", "properties": {"plogp": {"source": 0.79, "target": 1.85, "change": 1.06}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.72, "target": 0.95, "change": 0.23}, "mutagenicity... | bbbp+plogp+qed | O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc2c(c1)OCCO2 | Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C | {
"plogp": {
"source": 0.79,
"target": 1.85,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1C | bbbp+plogp+qed |
mumoinstruct:train:d40d99209b788579 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)NCCn2cc(C(=O)[O-])nn2)CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cc1cccc(NC(=O)c2cn(CCNC(=O)C3(C)CCCO3)nn2)c1 </SMILES> | {"source_smiles": "CC1(C(=O)NCCn2cc(C(=O)[O-])nn2)CCCO1", "properties": {"plogp": {"source": -3.5, "target": -0.42, "change": 3.08}, "qed": {"source": 0.68, "target": 0.82, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.92, "change": 0.25}, "mutagenicity": {... | bbbp+plogp+qed | CC1(C(=O)NCCn2cc(C(=O)[O-])nn2)CCCO1 | Cc1cccc(NC(=O)c2cn(CCNC(=O)C3(C)CCCO3)nn2)c1 | {
"plogp": {
"source": -3.5,
"target": -0.42,
"change": 3.08
},
"qed": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | Cc1cccc(NC(=O)c2cn(CCNC(=O)C3(C)CCCO3)nn2)c1 | bbbp+plogp+qed |
mumoinstruct:train:8d3529dd27ad7dc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(C=C(C(=O)NCC2CC2)n2nnnc2C)c1 </SMILES> | {"source_smiles": "COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1", "properties": {"plogp": {"source": -2.79, "target": 0.1, "change": 2.89}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.35, "target": 0.94, "change": 0.59}, "muta... | bbbp+plogp+qed | COc1cccc(C=C(C(=O)NC2CCC([NH+](C)C)C2)n2nnnc2C)c1 | COc1cccc(C=C(C(=O)NCC2CC2)n2nnnc2C)c1 | {
"plogp": {
"source": -2.79,
"target": 0.1,
"change": 2.89
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.35,
"target": 0.94,
"change": 0.59
},
"mutagenicity": {
... | 4 | train | seen | COc1cccc(C=C(C(=O)NCC2CC2)n2nnnc2C)c1 | bbbp+plogp+qed |
mumoinstruct:train:50ab3971cd1c3d98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.97, "change": 3.21}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.97,
"change": 3.21
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:5a48a7fcb09ceb9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C[NH+](C)C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C)cc1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C[NH+](C)C)cc1", "properties": {"plogp": {"source": -0.45, "target": 2.0, "change": 2.45}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.94, "change": 0.45}, "mutageni... | bbbp+plogp+qed | Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C[NH+](C)C)cc1 | Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C)cc1 | {
"plogp": {
"source": -0.45,
"target": 2,
"change": 2.45
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"mutagenicity": {
"... | 4 | train | seen | Cc1ccc(CNC(=O)Nc2cc(C(N)=O)ccc2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:371901b5adb7e4ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCC3)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1", "properties": {"plogp": {"source": 0.68, "target": 1.89, "change": 1.21}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.39, "target": 0.86, "change": 0.47}, "muta... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCC3)cc1 | {
"plogp": {
"source": 0.68,
"target": 1.89,
"change": 1.21
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.39,
"target": 0.86,
"change": 0.47
},
"mutagenicity":... | 4 | train | seen | Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCC3)cc1 | bbbp+plogp+qed |
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