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:5e72f489ec4b207c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.37, "target": 1.01, "change": 1.38}, "qed": {"source": 0.39, "target": 0.69, "change": 0.3}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27}, "mutageni... | drd2+plogp+qed | CN(CCO)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.37,
"target": 1.01,
"change": 1.38
},
"qed": {
"source": 0.39,
"target": 0.69,
"change": 0.3
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | 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)c1ccc2[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": 0.56, "change": 0.24}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)c1ccc2[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": 0.56,
"change": 0.24
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.85,
"target": 0.97,
"change": 0.12
},
"mutagen... | 5 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:080ce930479173d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -0.42, "target": 0.79, "change": 1.21}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.18, "target": 0.97, "change": 0.79}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, "... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | {
"plogp": {
"source": -0.42,
"target": 0.79,
"change": 1.21
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.18,
"target": 0.97,
"change": 0.79
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicit... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:f8e3c8634692ecb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -1.4, "target": -0.3, "change": 1.1}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.15, "target": 0.48, "change": 0.33}, "bbbp": {"source": 0.99, "target": 0.97, "change": -0.02}, "mutagenicity": {"s... | drd2+plogp+qed | COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.4,
"target": -0.3,
"change": 1.1
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.15,
"target": 0.48,
"change": 0.33
},
"bbbp": {
"source": 0.99,
"target": 0.97,
"change": -0.02
},
"mutagenicity... | 4 | train | seen | COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:06218e15bd3742a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1", "properties": {"plogp": {"source": 0.75, "target": 1.99, "change": 1.24}, "qed": {"source": 0.43, "target": 0.57, "change": 0.14}, "drd2": {"source": 0.36, "target": 0.6, "change": 0.24}, "bbbp": {"source": 0.87, "target": 0.93, "change": 0.06}, "muta... | drd2+plogp+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1 | {
"plogp": {
"source": 0.75,
"target": 1.99,
"change": 1.24
},
"qed": {
"source": 0.43,
"target": 0.57,
"change": 0.14
},
"drd2": {
"source": 0.36,
"target": 0.6,
"change": 0.24
},
"bbbp": {
"source": 0.87,
"target": 0.93,
"change": 0.06
},
"mutagenicity... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2Cl)CC1 | drd2+plogp+qed |
mumoinstruct:train:ed9a540ce7ce2258 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -20.83, "change": 6.05}, "qed": {"source": 0.26, "target": 0.75, "change": 0.49}, "drd2": {"source": 0.08, "target": 0.87, "change": 0.79}, "bbbp": {"source": 0.75, "target": 0.95, "... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -26.88,
"target": -20.83,
"change": 6.05
},
"qed": {
"source": 0.26,
"target": 0.75,
"change": 0.49
},
"drd2": {
"source": 0.08,
"target": 0.87,
"change": 0.79
},
"bbbp": {
"source": 0.75,
"target": 0.95,
"change": 0.2
},
"mutageni... | 2 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:70ecffb11c4da500 | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.84, "change": 1.86}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.22, "target": 0.99, "change": 0.77}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0.26}, "mutagen... | drd2+plogp+qed | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.84,
"change": 1.86
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.22,
"target": 0.99,
"change": 0.77
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:d673fb85ee306fad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1c(F)ccc(OC(COC(=O)Nc2nnn[nH]2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CN(C)CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 </SMILES> | {"source_smiles": "NC(=O)c1c(F)ccc(OC(COC(=O)Nc2nnn[nH]2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F", "properties": {"plogp": {"source": 0.63, "target": 1.95, "change": 1.32}, "qed": {"source": 0.24, "target": 0.37, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.8, "target": 0... | drd2+plogp+qed | NC(=O)c1c(F)ccc(OC(COC(=O)Nc2nnn[nH]2)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F | CN(C)CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 | {
"plogp": {
"source": 0.63,
"target": 1.95,
"change": 1.32
},
"qed": {
"source": 0.24,
"target": 0.37,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"mutagenicity... | 5 | train | seen | CN(C)CCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 | drd2+plogp+qed |
mumoinstruct:train:b039ac056e6b91ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)c(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(F)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1 </SMILES> | {"source_smiles": "COc1ccc(F)c(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c1", "properties": {"plogp": {"source": 2.1, "target": 3.11, "change": 1.01}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04},... | drd2+plogp+qed | COc1ccc(F)c(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c1 | COc1ccc(F)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1 | {
"plogp": {
"source": 2.1,
"target": 3.11,
"change": 1.01
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 0 | train | seen | COc1ccc(F)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1 | drd2+plogp+qed |
mumoinstruct:train:b823e40ab2bef82a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(CC1CC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.06, "change": 2.08}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.72, "change": 0.44}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2},... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(CC1CC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.06,
"change": 2.08
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.72,
"change": 0.44
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicit... | 2 | train | seen | O=C(CC1CC1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7529638e4f1ceab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC", "properties": {"plogp": {"source": 1.69, "target": 3.08, "change": 1.39}, "qed": {"source": 0.6, "target": 0.83, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.8, "target": 0.98, "change": 0.18}, "muta... | drd2+plogp+qed | COc1ccc(C(=O)NCC(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC | O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.69,
"target": 3.08,
"change": 1.39
},
"qed": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.8,
"target": 0.98,
"change": 0.18
},
"mutagenicity"... | 4 | train | seen | O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:e2cc60f1e0e9121e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC2CC(C1)c1cccc(=O)n1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 </SMILES> | {"source_smiles": "CN1CC2CC(C1)c1cccc(=O)n1C2", "properties": {"plogp": {"source": -8.97, "target": -7.27, "change": 1.7}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.4, "change": 0.35}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source":... | drd2+plogp+qed | CN1CC2CC(C1)c1cccc(=O)n1C2 | Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | {
"plogp": {
"source": -8.97,
"target": -7.27,
"change": 1.7
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.4,
"change": 0.35
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 0 | train | seen | Cc1ccc(CCN2CC3CC(C2)c2cccc(=O)n2C3)cc1 | drd2+plogp+qed |
mumoinstruct:train:21cbf44ea4ce21fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.83, "target": -27.62, "change": 2.21}, "qed": {"source": 0.35, "target": 0.82, "change": 0.47}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.96, "c... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.83,
"target": -27.62,
"change": 2.21
},
"qed": {
"source": 0.35,
"target": 0.82,
"change": 0.47
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagen... | 4 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:7b38b6b67b654e05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.86, "change": 9.97}, "qed": {"source": 0.2, "target": 0.42, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source": 0.63, "target": 0.96,... | drd2+plogp+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.86,
"change": 9.97
},
"qed": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(N3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:4beb71a8b1bd2d96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1", "properties": {"plogp": {"source": 1.94, "target": 3.34, "change": 1.4}, "qed": {"source": 0.33, "target": 0.46, "change": 0.13}, "drd2": {"source": 0.35, "target": 0.73, "change": 0.38}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, ... | drd2+plogp+qed | COc1ccccc1OCC(O)CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 1.94,
"target": 3.34,
"change": 1.4
},
"qed": {
"source": 0.33,
"target": 0.46,
"change": 0.13
},
"drd2": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity"... | 2 | train | seen | Fc1ccc(Cn2c(NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:1ab9ee2bccf4bf40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(N2CC2)C(=O)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccccc1C1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 </SMILES> | {"source_smiles": "O=C1C=C(N2CC2)C(=O)c2ccccc21", "properties": {"plogp": {"source": 0.41, "target": 2.26, "change": 1.85}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mutagenicity": {"source... | drd2+plogp+qed | O=C1C=C(N2CC2)C(=O)c2ccccc21 | Cc1ccccc1C1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 | {
"plogp": {
"source": 0.41,
"target": 2.26,
"change": 1.85
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity":... | 4 | train | seen | Cc1ccccc1C1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:1563b613b5a16f22 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O", "properties": {"plogp": {"source": -1.79, "target": -0.6, "change": 1.19}, "qed": {"source": 0.4, "target": 0.78, "change": 0.38}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.11, "target": 0.69, "change": 0.... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.79,
"target": -0.6,
"change": 1.19
},
"qed": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.11,
"target": 0.69,
"change": 0.58
},
"mutagenicit... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | drd2+plogp+qed |
mumoinstruct:train:d1e98617f2684f43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.86, "target": 0.68, "change": 1.54}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.08, "target": 0.52, "change": 0.44}, "bbbp": {"source": 0.67, "target": 0.85, "change... | drd2+plogp+qed | O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.86,
"target": 0.68,
"change": 1.54
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.08,
"target": 0.52,
"change": 0.44
},
"bbbp": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"mutagenici... | 5 | train | seen | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:778fc9c4960044c2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC12CCC3(CC1CNC(=O)C1CCCN1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES> | {"source_smiles": "COC12CCC3(CC1CNC(=O)C1CCCN1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5", "properties": {"plogp": {"source": -21.14, "target": -19.84, "change": 1.3}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.91, "target": 0.94, ... | drd2+plogp+qed | COC12CCC3(CC1CNC(=O)C1CCCN1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | {
"plogp": {
"source": -21.14,
"target": -19.84,
"change": 1.3
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.91,
"target": 0.94,
"change": 0.03
},
"mutagenici... | 4 | train | seen | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:c8c32d6f6c7a38c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1", "properties": {"plogp": {"source": 0.82, "target": 2.02, "change": 1.2}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.87, "change": 0.45}, "bbbp": {"source": 0.85, "target": 0.98, "change": 0.13}, "mut... | drd2+plogp+qed | NS(=O)(=O)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | {
"plogp": {
"source": 0.82,
"target": 2.02,
"change": 1.2
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.87,
"change": 0.45
},
"bbbp": {
"source": 0.85,
"target": 0.98,
"change": 0.13
},
"mutagenicity... | 0 | train | seen | Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:847e486661ff7cff | 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> CCN1CCN(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": -1.84, "change": 1.57}, "qed": {"source": 0.5, "target": 0.74, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.4, "target": 0.99, "change": 0.59}, ... | drd2+plogp+qed | N#CC=C1c2ccccc2N=C(N2CC[N+]([O-])(CCO)CC2)c2ccccc21 | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -3.41,
"target": -1.84,
"change": 1.57
},
"qed": {
"source": 0.5,
"target": 0.74,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.4,
"target": 0.99,
"change": 0.59
},
"mutagenicit... | 4 | train | seen | CCN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:5eb5ef41e8a5c97c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": -0.07, "target": 1.62, "change": 1.69}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.15, "target": 0.39, "change": 0.24}, "bbbp": {"source": 0.91, "target": 0.93, "c... | drd2+plogp+qed | CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | {
"plogp": {
"source": -0.07,
"target": 1.62,
"change": 1.69
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.15,
"target": 0.39,
"change": 0.24
},
"bbbp": {
"source": 0.91,
"target": 0.93,
"change": 0.02
},
"mutagenicit... | 1 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3cccnc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:252d975ca693222d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccccc1N1CCN(CC(O)CO)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=c1cccccc1N1CCN(CC(O)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=c1cccccc1N1CCN(CC(O)CO)CC1", "properties": {"plogp": {"source": -4.74, "target": -2.91, "change": 1.83}, "qed": {"source": 0.77, "target": 0.93, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.91, "change": 0.18}, "mutagenicity": {"sour... | drd2+plogp+qed | O=c1cccccc1N1CCN(CC(O)CO)CC1 | O=c1cccccc1N1CCN(CC(O)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -4.74,
"target": -2.91,
"change": 1.83
},
"qed": {
"source": 0.77,
"target": 0.93,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"mutagenicity... | 1 | train | seen | O=c1cccccc1N1CCN(CC(O)c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b580880f289f38c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": 0.32, "change": 2.25}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.26, "target": 0.82, "change... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.93,
"target": 0.32,
"change": 2.25
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.26,
"target": 0.82,
"change": 0.56
},
"mutagenicit... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:f7ef152d65814f32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2cccn2-c2ccccc2-c2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 3.37, "change": 3.68}, "qed": {"source": 0.3, "target": 0.41, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.77, "change": 0.57}, "bbbp": {"source": 0.98, "target": 0.95, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2cccn2-c2ccccc2-c2ccccc2)CC1 | {
"plogp": {
"source": -0.31,
"target": 3.37,
"change": 3.68
},
"qed": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.77,
"change": 0.57
},
"bbbp": {
"source": 0.98,
"target": 0.95,
"change": -0.03
},
"mutagenicit... | 2 | train | seen | COc1ccccc1N1CCN(Cc2cccn2-c2ccccc2-c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e04dd3fc0ffd4638 | 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(Cc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.14, "change": 1.94}, "qed": {"source": 0.42, "target": 0.9, "change": 0.48}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.14,
"change": 1.94
},
"qed": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 5 | train | seen | O=C(Cc1cc(F)ccc1F)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b19bac8e1e80f9d0 | 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)cn3-c2ccccc2F)CC1NC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC", "properties": {"plogp": {"source": -0.72, "target": 1.17, "change": 1.89}, "qed": {"source": 0.58, "target": 0.73, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.37, "change": 0.29}, "bbbp": {"source": 0.16, "target": 0.38, "change": 0.22}... | drd2+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 1.17,
"change": 1.89
},
"qed": {
"source": 0.58,
"target": 0.73,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.37,
"change": 0.29
},
"bbbp": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:f4745d68dc588674 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.39, "change": 1.91}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.54, "change": 0.23}, "mutagenici... | drd2+plogp+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.39,
"change": 1.91
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"mutagenicit... | 2 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:9d3db7811c35eb8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1", "properties": {"plogp": {"source": 0.84, "target": 1.95, "change": 1.11}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.27, "target": 0.94, "change": 0.67}, "bbbp": {"source": 0.23, "target": 0.57, "chan... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.84,
"target": 1.95,
"change": 1.11
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.27,
"target": 0.94,
"change": 0.67
},
"bbbp": {
"source": 0.23,
"target": 0.57,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:70b03855ef12db60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N", "properties": {"plogp": {"source": -1.65, "target": 0.04, "change": 1.69}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.42, "target": 0.37, "change": -0.... | drd2+plogp+qed | CON=C1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1N | CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": -1.65,
"target": 0.04,
"change": 1.69
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.42,
"target": 0.37,
"change": -0.05
},
"mutagenic... | 0 | train | seen | CN1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:e10d815b11b150a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1", "properties": {"plogp": {"source": 1.69, "target": 3.03, "change": 1.34}, "qed": {"source": 0.53, "target": 0.64, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.96, "target": 0.95, "change": -0.01}, "mutagen... | drd2+plogp+qed | CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 1.69,
"target": 3.03,
"change": 1.34
},
"qed": {
"source": 0.53,
"target": 0.64,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.96,
"target": 0.95,
"change": -0.01
},
"mutagenici... | 4 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e0569a00c742e781 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNCC(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": -0.73, "target": 0.9, "change": 1.63}, "qed": {"source": 0.44, "target": 0.91, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.55, "chan... | drd2+plogp+qed | CNCC(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.73,
"target": 0.9,
"change": 1.63
},
"qed": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"mutagenicit... | 0 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:86288a198ab5418b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.39, "change": 1.27}, "qed": {"source": 0.32, "target": 0.43, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.35, "target": 0.46, "change": 0.11}, "mutag... | drd2+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.39,
"change": 1.27
},
"qed": {
"source": 0.32,
"target": 0.43,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.35,
"target": 0.46,
"change": 0.11
},
"mutagenici... | 0 | train | seen | COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:c2c4a21f31f4998e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 </SMILES> | {"source_smiles": "Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1", "properties": {"plogp": {"source": 0.03, "target": 1.69, "change": 1.66}, "qed": {"source": 0.6, "target": 0.75, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.58, "target": 0.87, "change": 0.29}, "m... | drd2+plogp+qed | Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1 | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | {
"plogp": {
"source": 0.03,
"target": 1.69,
"change": 1.66
},
"qed": {
"source": 0.6,
"target": 0.75,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"mutagenicity... | 2 | train | seen | COc1ccccc1N1CCN(CC(O)COc2ccc(C)cc2C(C)(C)C)CC1 | drd2+plogp+qed |
mumoinstruct:train:6b9968363d135bcd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 2.27, "change": 12.34}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.43, "change": 0.38}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "m... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 2.27,
"change": 12.34
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.43,
"change": 0.38
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicit... | 5 | train | seen | Clc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | 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(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.38, "change": 2.18}, "qed": {"source": 0.42, "target": 0.94, "change": 0.52}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.92, "target": 1.0, "change": 0.08}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F | {
"plogp": {
"source": 0.2,
"target": 2.38,
"change": 2.18
},
"qed": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.92,
"target": 1,
"change": 0.08
},
"mutagenicity": ... | 4 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F | drd2+plogp+qed |
mumoinstruct:train:14ddfc4e86632c45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.64, "change": 1.06}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.64,
"change": 1.06
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ba55433b5a63f1e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 </SMILES> | {"source_smiles": "CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.76, "change": 1.17}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.53, "change": 0.41}, "bbbp": {"source": 0.94, "target": 0.95,... | drd2+plogp+qed | CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | {
"plogp": {
"source": -0.41,
"target": 0.76,
"change": 1.17
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.53,
"change": 0.41
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutagenicit... | 0 | train | seen | O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:623af3397f43729e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC=C(c2csc(N)n2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> Nc1nc(C2=CCCN(CCc3ccccc3)C2)cs1 </SMILES> | {"source_smiles": "CCN1CCC=C(c2csc(N)n2)C1", "properties": {"plogp": {"source": -0.03, "target": 1.33, "change": 1.36}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicity": {"source": ... | drd2+plogp+qed | CCN1CCC=C(c2csc(N)n2)C1 | Nc1nc(C2=CCCN(CCc3ccccc3)C2)cs1 | {
"plogp": {
"source": -0.03,
"target": 1.33,
"change": 1.36
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenici... | 4 | train | seen | Nc1nc(C2=CCCN(CCc3ccccc3)C2)cs1 | drd2+plogp+qed |
mumoinstruct:train:1c93b91b1efff32b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(Cl)cc1CNCCNCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(Cl)cc1CNCCNCCO", "properties": {"plogp": {"source": 0.66, "target": 2.96, "change": 2.3}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "mutagenicity": {"source": 0.23... | drd2+plogp+qed | CCOc1ccc(Cl)cc1CNCCNCCO | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | {
"plogp": {
"source": 0.66,
"target": 2.96,
"change": 2.3
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity":... | 4 | train | seen | CCOc1ccc(Cl)cc1CNCCc1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:4b91c0d58e068ed3 | 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> Nc1ccc2[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": -19.42, "change": 5.14}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.49, "target": 0.98, "change": 0.49}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.42,
"change": 5.14
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"bbbp": {
"source": 0.85,
"target": 0.95,
"change": 0.1
},
"mutageni... | 1 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:16bd7db2c54720a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc2c3c1OC1C(O)C(C)CC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314", "properties": {"plogp": {"source": -28.84, "target": -27.34, "change": 1.5}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, ... | drd2+plogp+qed | COc1ccc2c3c1OC1C(O)C(CO)(CO)C(C)C4C(C2)N(C)CCC314 | COc1ccc2c3c1OC1C(O)C(C)CC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -28.84,
"target": -27.34,
"change": 1.5
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenic... | 0 | train | seen | COc1ccc2c3c1OC1C(O)C(C)CC4C(C2)N(C)CCC341 | drd2+plogp+qed |
mumoinstruct:train:b35b0aa0d9a4e52d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCn2nc3ccccc3n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> COc1ccccc1N1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCn2nc3ccccc3n2)CC1", "properties": {"plogp": {"source": 1.12, "target": 2.33, "change": 1.21}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {... | drd2+plogp+qed | COc1ccccc1N1CCN(CCn2nc3ccccc3n2)CC1 | COc1ccccc1N1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": 1.12,
"target": 2.33,
"change": 1.21
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 4 | train | seen | COc1ccccc1N1CCN(CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f1b5a1120cce4e4d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CC(=NOC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CNC1CC(=NOC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1", "properties": {"plogp": {"source": -0.8, "target": 0.75, "change": 1.55}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.62, "target": 0.67, "change": 0.... | drd2+plogp+qed | CNC1CC(=NOC)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.8,
"target": 0.75,
"change": 1.55
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.62,
"target": 0.67,
"change": 0.05
},
"mutagenicit... | 2 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:05dbb71aebb8adbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.54, "change": 2.43}, "qed": {"source": 0.27, "target": 0.62, "change": 0.35}, "drd2": {"source": 0.04, "target": 0.88, "change": 0.84}, "bbbp": {"source": 0.55, ... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.54,
"change": 2.43
},
"qed": {
"source": 0.27,
"target": 0.62,
"change": 0.35
},
"drd2": {
"source": 0.04,
"target": 0.88,
"change": 0.84
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagen... | 5 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2C)CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:b5bde986c4f348d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.31, "change": 1.58}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | drd2+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.31,
"change": 1.58
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenici... | 2 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:86288a198ab5418b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.95, "change": 1.83}, "qed": {"source": 0.32, "target": 0.66, "change": 0.34}, "drd2": {"source": 0.08, "target": 0.71, "change": 0.63}, "bbbp": {"source": 0.35, "target": 0.41, "change": 0.06}, "mutag... | drd2+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.95,
"change": 1.83
},
"qed": {
"source": 0.32,
"target": 0.66,
"change": 0.34
},
"drd2": {
"source": 0.08,
"target": 0.71,
"change": 0.63
},
"bbbp": {
"source": 0.35,
"target": 0.41,
"change": 0.06
},
"mutagenici... | 0 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3742d77c5d3463e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.6, "change": 1.37}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.15, "target": 0.49, "change": 0.34}, "bbbp": {"source": 0.93, "target": 0.93, "chang... | drd2+plogp+qed | CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": 0.23,
"target": 1.6,
"change": 1.37
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.15,
"target": 0.49,
"change": 0.34
},
"bbbp": {
"source": 0.93,
"target": 0.93,
"change": 0
},
"mutagenicity": ... | 1 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:699ed5e215930452 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1nccc(C2CCN(CCO)C2)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> Nc1nccc(C2CCN(CC3CC3)C2)n1 </SMILES> | {"source_smiles": "Nc1nccc(C2CCN(CCO)C2)n1", "properties": {"plogp": {"source": -1.51, "target": -0.5, "change": 1.01}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, "mutagenicity": {"source": ... | drd2+plogp+qed | Nc1nccc(C2CCN(CCO)C2)n1 | Nc1nccc(C2CCN(CC3CC3)C2)n1 | {
"plogp": {
"source": -1.51,
"target": -0.5,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 4 | train | seen | Nc1nccc(C2CCN(CC3CC3)C2)n1 | drd2+plogp+qed |
mumoinstruct:train:dc4ecefed9d9624d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.08, "target": 1.43, "change": 1.51}, "qed": {"source": 0.4, "target": 0.52, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.36, "change": 0.23}, "bbbp": {"source": 0.52, "target": 0.... | drd2+plogp+qed | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.08,
"target": 1.43,
"change": 1.51
},
"qed": {
"source": 0.4,
"target": 0.52,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.36,
"change": 0.23
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:27fc0e71fb3ed57a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 0.56, "change": 1.88}, "qed": {"source": 0.58, "target": 0.76, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.03, "target": 0.6, "change": 0.57}... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 0.56,
"change": 1.88
},
"qed": {
"source": 0.58,
"target": 0.76,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"mutagenicity... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:b628a163e5471aa3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCC(=O)N(C)CC1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCNCC1)c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCC(=O)N(C)CC1)c1ccccc1", "properties": {"plogp": {"source": -3.61, "target": -0.21, "change": 3.4}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.73, "change": 0.53}, "bbbp": {"source": 0.94, "target": 0.96, "change": ... | drd2+plogp+qed | CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCC(=O)N(C)CC1)c1ccccc1 | CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCNCC1)c1ccccc1 | {
"plogp": {
"source": -3.61,
"target": -0.21,
"change": 3.4
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.73,
"change": 0.53
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicit... | 1 | train | seen | CC(=O)C1=NN2c3cc(F)ccc3OCC2C1(CCCN1CCNCC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:a7f6c64f30341f5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN", "properties": {"plogp": {"source": -1.26, "target": 0.57, "change": 1.83}, "qed": {"source": 0.35, "target": 0.91, "change": 0.56}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.28, "target": 0.82, "change": 0.54}, "mut... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NN | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | {
"plogp": {
"source": -1.26,
"target": 0.57,
"change": 1.83
},
"qed": {
"source": 0.35,
"target": 0.91,
"change": 0.56
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.28,
"target": 0.82,
"change": 0.54
},
"mutagenici... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1CCc2ccccc2C1 | drd2+plogp+qed |
mumoinstruct:train:89fa4dab8acd808f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(CSc1ncccn1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.36, "change": 1.16}, "qed": {"source": 0.42, "target": 0.64, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "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(CSc1ncccn1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.36,
"change": 1.16
},
"qed": {
"source": 0.42,
"target": 0.64,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity... | 0 | train | seen | O=C(CSc1ncccn1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4cc56bbda41d6ec0 | 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(CC4c4cccc(N)c4)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": -27.26, "change": 2.03}, "qed": {"source": 0.43, "target": 0.59, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.56, "change": 0.55}, "bbbp": {"source": 0.89, "targ... | 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(CC4c4cccc(N)c4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.29,
"target": -27.26,
"change": 2.03
},
"qed": {
"source": 0.43,
"target": 0.59,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.56,
"change": 0.55
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutageni... | 0 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4cccc(N)c4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:638e341ee5623b46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES> | {"source_smiles": "CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2", "properties": {"plogp": {"source": -1.48, "target": 2.68, "change": 4.16}, "qed": {"source": 0.42, "target": 0.64, "change": 0.22}, "drd2": {"source": 0.25, "target": 0.53, "change": 0.28}, "bbbp": {"source": 0.9, "target": 0.96, "chang... | drd2+plogp+qed | CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 | COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | {
"plogp": {
"source": -1.48,
"target": 2.68,
"change": 4.16
},
"qed": {
"source": 0.42,
"target": 0.64,
"change": 0.22
},
"drd2": {
"source": 0.25,
"target": 0.53,
"change": 0.28
},
"bbbp": {
"source": 0.9,
"target": 0.96,
"change": 0.06
},
"mutagenicit... | 0 | train | seen | COc1ccc2c(c1)CN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | drd2+plogp+qed |
mumoinstruct:train:0692fbe40a4d433e | 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> C[N+](C)(C)c1ccc2[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": -19.37, "change": 5.19}, "qed": {"source": 0.32, "target": 0.51, "change": 0.19}, "drd2": {"source": 0.49, "target": 0.8, "change": 0.31}, "bbbp": {"source": 0.85, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.37,
"change": 5.19
},
"qed": {
"source": 0.32,
"target": 0.51,
"change": 0.19
},
"drd2": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"bbbp": {
"source": 0.85,
"target": 0.84,
"change": -0.01
},
"mutagen... | 2 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:ee03b64c93921eda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.01, "change": 1.07}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.37, "target": 0.91, "change": 0.54}, "bbbp": {"source": 0.21, "target": 0... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | {
"plogp": {
"source": -0.06,
"target": 1.01,
"change": 1.07
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.37,
"target": 0.91,
"change": 0.54
},
"bbbp": {
"source": 0.21,
"target": 0.6,
"change": 0.39
},
"mutagenicity... | 2 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12 | drd2+plogp+qed |
mumoinstruct:train:f1b10e9ecb700439 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.55, "target": 1.03, "change": 1.58}, "qed": {"source": 0.18, "target": 0.7, "change": 0.52}, "drd2": {"source": 0.32, "target": 0.85, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.8, "change": 0.47}, "mutagenicity"... | drd2+plogp+qed | NNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.55,
"target": 1.03,
"change": 1.58
},
"qed": {
"source": 0.18,
"target": 0.7,
"change": 0.52
},
"drd2": {
"source": 0.32,
"target": 0.85,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.8,
"change": 0.47
},
"mutagenicity... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:024ab57b789eaad7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.66, "change": 1.87}, "qed": {"source": 0.22, "target": 0.38, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.6, "change": 0.53}, "bbbp": {"source": 0.95, "target": 0.89, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.66,
"change": 1.87
},
"qed": {
"source": 0.22,
"target": 0.38,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.6,
"change": 0.53
},
"bbbp": {
"source": 0.95,
"target": 0.89,
"change": -0.06
},
"mutagenicit... | 5 | train | seen | O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:9c1290d8a5de714b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1", "properties": {"plogp": {"source": 2.47, "target": 3.53, "change": 1.06}, "qed": {"source": 0.27, "target": 0.38, "change": 0.11}, "drd2": {"source": 0.45, "target": 0.91, "change": 0.46}, "bbbp": {"source": 0.85, "target": 0.96,... | drd2+plogp+qed | O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 | Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.53,
"change": 1.06
},
"qed": {
"source": 0.27,
"target": 0.38,
"change": 0.11
},
"drd2": {
"source": 0.45,
"target": 0.91,
"change": 0.46
},
"bbbp": {
"source": 0.85,
"target": 0.96,
"change": 0.11
},
"mutagenicit... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:90adce984449f68b | 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(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.53, "target": 1.67, "change": 1.14}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.21, "target": 0.56, "change... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.53,
"target": 1.67,
"change": 1.14
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"mutagenicity": ... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:f4f64a78a8d7d919 | 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)CCN2CC1CC1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.12, "change": 6.86}, "qed": {"source": 0.63, "target": 0.9, "change": 0.27}, "drd2": {"source": 0.09, "target": 0.95, "change": 0.86}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CC1 | {
"plogp": {
"source": -6.74,
"target": 0.12,
"change": 6.86
},
"qed": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"drd2": {
"source": 0.09,
"target": 0.95,
"change": 0.86
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:c9439595c6e2cce0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.5, "change": 1.03}, "qed": {"source": 0.21, "target": 0.4, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.77, "change": 0.57}, "bbbp": {"source": 0.51, "target": 0.74, "chan... | drd2+plogp+qed | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.5,
"change": 1.03
},
"qed": {
"source": 0.21,
"target": 0.4,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.77,
"change": 0.57
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity":... | 4 | train | seen | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f6d4fb2bbcdb94ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr", "properties": {"plogp": {"source": 0.54, "target": 2.02, "change": 1.48}, "qed": {"source": 0.39, "target": 0.57, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.8, "target": 0.54, "change": -0.26}, "mutagen... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl | {
"plogp": {
"source": 0.54,
"target": 2.02,
"change": 1.48
},
"qed": {
"source": 0.39,
"target": 0.57,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.8,
"target": 0.54,
"change": -0.26
},
"mutagenicity... | 5 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1c(Cl)cccc1Cl | drd2+plogp+qed |
mumoinstruct:train:ab3d8370d4e9a871 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnc(N3CCOCC3)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnc(N3CCOCC3)n2)CC1", "properties": {"plogp": {"source": -0.51, "target": 1.15, "change": 1.66}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02},... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnc(N3CCOCC3)n2)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -0.51,
"target": 1.15,
"change": 1.66
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5c7250e35d7f3d89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -1.4, "target": 0.02, "change": 1.42}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.15, "target": 0.38, "change": 0.23}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"s... | drd2+plogp+qed | COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.4,
"target": 0.02,
"change": 1.42
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.15,
"target": 0.38,
"change": 0.23
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 0 | train | seen | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:54b6e0007c084aae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 2.41, "target": 3.5, "change": 1.09}, "qed": {"source": 0.42, "target": 0.52, "change": 0.1}, "drd2": {"source": 0.15, "target": 0.88, "change": 0.73}, "bbbp": {"source": 0.93, "target": 0.97, "ch... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 2.41,
"target": 3.5,
"change": 1.09
},
"qed": {
"source": 0.42,
"target": 0.52,
"change": 0.1
},
"drd2": {
"source": 0.15,
"target": 0.88,
"change": 0.73
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity"... | 1 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:829f7276736cd135 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(Cc2cc(Cl)ccc2N)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Cc1ccc(C=C[NH+]2CCN(Cc3cc(Cl)ccc3N)CC2)cc1 </SMILES> | {"source_smiles": "C[NH+]1CCN(Cc2cc(Cl)ccc2N)CC1", "properties": {"plogp": {"source": -1.98, "target": -0.03, "change": 1.95}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.87, "target": 0.88, "change": 0.01}, "mutagenicity": {"so... | drd2+plogp+qed | C[NH+]1CCN(Cc2cc(Cl)ccc2N)CC1 | Cc1ccc(C=C[NH+]2CCN(Cc3cc(Cl)ccc3N)CC2)cc1 | {
"plogp": {
"source": -1.98,
"target": -0.03,
"change": 1.95
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.87,
"target": 0.88,
"change": 0.01
},
"mutagenic... | 5 | train | seen | Cc1ccc(C=C[NH+]2CCN(Cc3cc(Cl)ccc3N)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:4ceda3b573c4d29b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.62, "target": 1.95, "change": 1.33}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.3... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.62,
"target": 1.95,
"change": 1.33
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:9773187b4813945f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O </SMILES> | {"source_smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O", "properties": {"plogp": {"source": 0.46, "target": 2.92, "change": 2.46}, "qed": {"source": 0.16, "target": 0.28, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.75, "change": 0.66}, "bbbp": {"source": 0.72, "ta... | drd2+plogp+qed | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O | {
"plogp": {
"source": 0.46,
"target": 2.92,
"change": 2.46
},
"qed": {
"source": 0.16,
"target": 0.28,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.75,
"change": 0.66
},
"bbbp": {
"source": 0.72,
"target": 0.79,
"change": 0.07
},
"mutagenicit... | 4 | train | seen | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O | drd2+plogp+qed |
mumoinstruct:train:3524f21bb8c6ca05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "[N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.6, "change": 1.61}, "qed": {"source": 0.29, "target": 0.55, "change": 0.26}, "drd2": {"source": 0.23, "target": 0.49, "change": 0.26}, "bbbp": {"source": 0.8, "target": 0.93, "ch... | drd2+plogp+qed | [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": -0.01,
"target": 1.6,
"change": 1.61
},
"qed": {
"source": 0.29,
"target": 0.55,
"change": 0.26
},
"drd2": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"bbbp": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"mutagenicity... | 2 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.16, "change": 1.96}, "qed": {"source": 0.42, "target": 0.9, "change": 0.48}, "drd2": {"source": 0.01, "target": 0.77, "change": 0.76}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.16,
"change": 1.96
},
"qed": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"drd2": {
"source": 0.01,
"target": 0.77,
"change": 0.76
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 2 | train | seen | O=C(Cc1ccc(F)cc1F)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:884c40429925ff8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.56, "target": -19.08, "change": 1.48}, "qed": {"source": 0.53, "target": 0.73, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.95, "target": 0.95, "change... | drd2+plogp+qed | COC(=O)C=CC(=O)OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | {
"plogp": {
"source": -20.56,
"target": -19.08,
"change": 1.48
},
"qed": {
"source": 0.53,
"target": 0.73,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity... | 2 | train | seen | O=C(OC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:111afda53a50be52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 1.91, "change": 3.75}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.31, "change": 0.2}, "bbbp": {"source": 0.64, "target"... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1 | {
"plogp": {
"source": -1.84,
"target": 1.91,
"change": 3.75
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.31,
"change": 0.2
},
"bbbp": {
"source": 0.64,
"target": 0.72,
"change": 0.08
},
"mutagenicit... | 5 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccnc2)n1 | drd2+plogp+qed |
mumoinstruct:train:1bb796c9859ea7cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1c(O)noc1C1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> Oc1noc(C2CCNCC2)c1CCc1ccccc1 </SMILES> | {"source_smiles": "CCc1c(O)noc1C1CCNCC1", "properties": {"plogp": {"source": -0.56, "target": 0.81, "change": 1.37}, "qed": {"source": 0.75, "target": 0.9, "change": 0.15}, "drd2": {"source": 0.11, "target": 0.55, "change": 0.44}, "bbbp": {"source": 0.92, "target": 0.94, "change": 0.02}, "mutagenicity": {"source": 0.14... | drd2+plogp+qed | CCc1c(O)noc1C1CCNCC1 | Oc1noc(C2CCNCC2)c1CCc1ccccc1 | {
"plogp": {
"source": -0.56,
"target": 0.81,
"change": 1.37
},
"qed": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"drd2": {
"source": 0.11,
"target": 0.55,
"change": 0.44
},
"bbbp": {
"source": 0.92,
"target": 0.94,
"change": 0.02
},
"mutagenicit... | 4 | train | seen | Oc1noc(C2CCNCC2)c1CCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:cf3bbd9dd64495ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CC5CCC4C5)no3)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1 </SMILES> | {"source_smiles": "CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CC5CCC4C5)no3)cc12", "properties": {"plogp": {"source": 0.11, "target": 1.37, "change": 1.26}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.19, "target": 0.52, "change": 0.33}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mu... | drd2+plogp+qed | CN(C)CCc1cccc2[nH]c(-c3nc(CCC4CC5CCC4C5)no3)cc12 | CCCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1 | {
"plogp": {
"source": 0.11,
"target": 1.37,
"change": 1.26
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 5 | train | seen | CCCc1noc(-c2cc3c(CCN(C)C)cccc3[nH]2)n1 | drd2+plogp+qed |
mumoinstruct:train:dc1edcb3d0639fbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.33, "target": -27.85, "change": 1.48}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.64, "target": 0.96, "change"... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)=CC(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.33,
"target": -27.85,
"change": 1.48
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.64,
"target": 0.96,
"change": 0.32
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:1651ab37d6d0f790 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)N(C)C)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21 </SMILES> | {"source_smiles": "COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)N(C)C)cc21", "properties": {"plogp": {"source": -1.74, "target": -0.65, "change": 1.09}, "qed": {"source": 0.71, "target": 0.89, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.9, "target": 0.99, "change": 0.... | drd2+plogp+qed | COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(S(=O)(=O)N(C)C)cc21 | COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21 | {
"plogp": {
"source": -1.74,
"target": -0.65,
"change": 1.09
},
"qed": {
"source": 0.71,
"target": 0.89,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenici... | 5 | train | seen | COCC1CNC(C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21 | drd2+plogp+qed |
mumoinstruct:train:ced1594745871f16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -4.84, "target": 2.39, "change": 7.23}, "qed": {"source": 0.31, "target": 0.57, "change": 0.26}, "drd2": {"source": 0.07, "target": 0.42, "change": 0.35}, "bbbp": {"source": 0.88, "targ... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -4.84,
"target": 2.39,
"change": 7.23
},
"qed": {
"source": 0.31,
"target": 0.57,
"change": 0.26
},
"drd2": {
"source": 0.07,
"target": 0.42,
"change": 0.35
},
"bbbp": {
"source": 0.88,
"target": 0.86,
"change": -0.02
},
"mutagenic... | 4 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:182efd1ab2332f30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -18.73, "change": 6.1}, "qed": {"source": 0.24, "target": 0.64, "change": 0.4}, "drd2": {"source": 0.34, "target": 0.9, "change": 0.56}, "bbbp": {"source": 0.93, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.83,
"target": -18.73,
"change": 6.1
},
"qed": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"drd2": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenici... | 5 | train | seen | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:179e74222b74d417 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.46, "target": 0.73, "change": 1.19}, "qed": {"source": 0.48, "target": 0.87, "change": 0.39}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.8, "target": 0.92, "change": 0.12}, "mutag... | drd2+plogp+qed | CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.46,
"target": 0.73,
"change": 1.19
},
"qed": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.8,
"target": 0.92,
"change": 0.12
},
"mutagenicit... | 0 | train | seen | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:949d2c0389215912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc3c(c4c2C1Cc1ccc2c(c1-4)OCO2)OCO3 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3 </SMILES> | {"source_smiles": "CN1CCc2cc3c(c4c2C1Cc1ccc2c(c1-4)OCO2)OCO3", "properties": {"plogp": {"source": -20.88, "target": 0.22, "change": 21.1}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.81, "change": 0.71}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutageni... | drd2+plogp+qed | CN1CCc2cc3c(c4c2C1Cc1ccc2c(c1-4)OCO2)OCO3 | COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3 | {
"plogp": {
"source": -20.88,
"target": 0.22,
"change": 21.1
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.81,
"change": 0.71
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity... | 5 | train | seen | COc1ccc2c(c1O)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3 | drd2+plogp+qed |
mumoinstruct:train:ed4bdbb8423949f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1", "properties": {"plogp": {"source": -3.09, "target": -1.89, "change": 1.2}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.91, "target": 0.98, "change": ... | drd2+plogp+qed | CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.09,
"target": -1.89,
"change": 1.2
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenici... | 5 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:635c1f904ea27f5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(O)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -27.08, "change": 1.18}, "qed": {"source": 0.36, "target": 0.54, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.82, "target": 0.75, "change"... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(O)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -27.08,
"change": 1.18
},
"qed": {
"source": 0.36,
"target": 0.54,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.82,
"target": 0.75,
"change": -0.07
},
"mutage... | 1 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(O)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:e3f47e91de66d2d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F", "properties": {"plogp": {"source": 0.67, "target": 2.4, "change": 1.73}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.12, "target": 0.42, "change": 0.3}, "bbbp": {"source": 0.79, "target": 0.84, "change":... | drd2+plogp+qed | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F | {
"plogp": {
"source": 0.67,
"target": 2.4,
"change": 1.73
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 0.42,
"change": 0.3
},
"bbbp": {
"source": 0.79,
"target": 0.84,
"change": 0.05
},
"mutagenicity"... | 1 | train | seen | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F | 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> CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.86, "change": 1.88}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.28, "target": 0.94, "change": 0.66}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.86,
"change": 1.88
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.28,
"target": 0.94,
"change": 0.66
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:542d97ae3cd93b3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C1C(=Cc2ccccc2F)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5", "properties": {"plogp": {"source": -20.83, "target": -19.28, "change": 1.55}, "qed": {"source": 0.59, "target": 0.71, "change": 0.12}, "drd2": {"source": 0.19, "target": 0.79, "change": 0.6}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0... | drd2+plogp+qed | C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | O=C1C(=Cc2ccccc2F)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.83,
"target": -19.28,
"change": 1.55
},
"qed": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"drd2": {
"source": 0.19,
"target": 0.79,
"change": 0.6
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutageni... | 1 | train | seen | O=C1C(=Cc2ccccc2F)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:ff26a85cf3dee28f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 </SMILES> | {"source_smiles": "CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2", "properties": {"plogp": {"source": -3.39, "target": -0.59, "change": 2.8}, "qed": {"source": 0.17, "target": 0.43, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.52, "change": 0.48}, "bbbp": {"source": 0.21, "targe... | drd2+plogp+qed | CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c3[nH]c(=O)ccc13)C2 | CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | {
"plogp": {
"source": -3.39,
"target": -0.59,
"change": 2.8
},
"qed": {
"source": 0.17,
"target": 0.43,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.52,
"change": 0.48
},
"bbbp": {
"source": 0.21,
"target": 0.29,
"change": 0.08
},
"mutagenici... | 2 | train | seen | CCc1cc2c(cc1C(C)O)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2 | drd2+plogp+qed |
mumoinstruct:train:92b4a2b1e8fd0889 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1", "properties": {"plogp": {"source": 0.23, "target": 1.35, "change": 1.12}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.21, "target": 0.61, "change": 0.4}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31... | drd2+plogp+qed | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccc(S(N)(=O)=O)cc2)C3=O)CC1 | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | {
"plogp": {
"source": 0.23,
"target": 1.35,
"change": 1.12
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.21,
"target": 0.61,
"change": 0.4
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicity"... | 5 | train | seen | CN1CCC(c2c(O)cc(O)c3c2OC(=Cc2ccccc2)C3=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:ee3f23a70c2a02cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": -0.74, "target": 0.97, "change": 1.71}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.88, "change": 0.29}, "mutagenicity": {"s... | drd2+plogp+qed | COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | {
"plogp": {
"source": -0.74,
"target": 0.97,
"change": 1.71
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity"... | 2 | train | seen | COc1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCOCC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.57, "change": 7.27}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.94, "target": 0.97, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCOCC1 | {
"plogp": {
"source": -4.7,
"target": 2.57,
"change": 7.27
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity... | 0 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1CCOCC1 | 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> Oc1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.91, "change": 2.12}, "qed": {"source": 0.22, "target": 0.42, "change": 0.2}, "drd2": {"source": 0.07, "target": 0.91, "change": 0.84}, "bbbp": {"source": 0.95, "target": 0.85, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Oc1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1 | {
"plogp": {
"source": 0.79,
"target": 2.91,
"change": 2.12
},
"qed": {
"source": 0.22,
"target": 0.42,
"change": 0.2
},
"drd2": {
"source": 0.07,
"target": 0.91,
"change": 0.84
},
"bbbp": {
"source": 0.95,
"target": 0.85,
"change": -0.1
},
"mutagenicity... | 0 | train | seen | Oc1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:97d55c4115b441f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.36, "target": 1.51, "change": 1.15}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.92, "target": 0.96, "change": 0.04}, "mutageni... | drd2+plogp+qed | COc1ccc(-n2nnnc2C2CC2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.36,
"target": 1.51,
"change": 1.15
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.92,
"target": 0.96,
"change": 0.04
},
"mutagenicity... | 5 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:a4db6fd3c97a9947 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": -0.6, "change": 1.0}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mutagenic... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | COc1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | {
"plogp": {
"source": -1.6,
"target": -0.6,
"change": 1
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity": {
... | 5 | train | seen | COc1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | drd2+plogp+qed |
mumoinstruct:train:4c59e6c6ee848e60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)OCCO)CC2c3cccc4c3c(cn4Cc3ccccc3)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN1CC(C(=O)OCCO)CC2c3cccc4[nH]cc(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)OCCO)CC2c3cccc4c3c(cn4Cc3ccccc3)CC21", "properties": {"plogp": {"source": -17.35, "target": -1.06, "change": 16.29}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.96, "target": 0.97, "change": 0.01}, ... | drd2+plogp+qed | CN1CC(C(=O)OCCO)CC2c3cccc4c3c(cn4Cc3ccccc3)CC21 | CN1CC(C(=O)OCCO)CC2c3cccc4[nH]cc(c34)CC21 | {
"plogp": {
"source": -17.35,
"target": -1.06,
"change": 16.29
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.96,
"target": 0.97,
"change": 0.01
},
"mutagen... | 2 | train | seen | CN1CC(C(=O)OCCO)CC2c3cccc4[nH]cc(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:505ad1e54174d88d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(N2CCCCC2C[NH3+])CS1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC1CC(N2CCCCC2Cc2ccc([NH3+])cc2)CS1 </SMILES> | {"source_smiles": "CC1CC(N2CCCCC2C[NH3+])CS1", "properties": {"plogp": {"source": -2.86, "target": -1.15, "change": 1.71}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutagenicity": {"source... | drd2+plogp+qed | CC1CC(N2CCCCC2C[NH3+])CS1 | CC1CC(N2CCCCC2Cc2ccc([NH3+])cc2)CS1 | {
"plogp": {
"source": -2.86,
"target": -1.15,
"change": 1.71
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenic... | 2 | train | seen | CC1CC(N2CCCCC2Cc2ccc([NH3+])cc2)CS1 | 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(CC=Cc4ccco4)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": 0.28, "change": 1.8}, "qed": {"source": 0.3, "target": 0.71, "change": 0.41}, "drd2": {"source": 0.07, "target": 0.48, "change": 0.41}, "bbbp": {"source": 0.5, "target": 0.68, "change": 0.18}, "... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 0.28,
"change": 1.8
},
"qed": {
"source": 0.3,
"target": 0.71,
"change": 0.41
},
"drd2": {
"source": 0.07,
"target": 0.48,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"mutagenicity"... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:024ab57b789eaad7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 2.85, "change": 2.06}, "qed": {"source": 0.22, "target": 0.4, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.86, "change": 0.79}, "bbbp": {"source": 0.95, "target": 0.92, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.79,
"target": 2.85,
"change": 2.06
},
"qed": {
"source": 0.22,
"target": 0.4,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.86,
"change": 0.79
},
"bbbp": {
"source": 0.95,
"target": 0.92,
"change": -0.03
},
"mutagenicit... | 5 | train | seen | Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.04, "change": 1.56}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.04,
"change": 1.56
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 4 | train | seen | O=C(C=Cc1ccoc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
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