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:ad25be945c42dee0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficien... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -18.04, "change": 9.95}, "qed": {"source": 0.29, "target": 0.44, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.9, "change": 0.87}, "bbbp": {"sour... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.04,
"change": 9.95
},
"qed": {
"source": 0.29,
"target": 0.44,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.9,
"change": 0.87
},
"bbbp": {
"source": 0.72,
"target": 0.95,
"change": 0.23
},
"mutageni... | 5 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccco5)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:f844b4483735abde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES> | {"source_smiles": "CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.36, "target": 1.46, "change": 1.1}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.48, "change": 0.32}, "bbbp": {"source": 0.84, "target": 0.... | drd2+plogp+qed | CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | COc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"plogp": {
"source": 0.36,
"target": 1.46,
"change": 1.1
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"bbbp": {
"source": 0.84,
"target": 0.92,
"change": 0.08
},
"mutagenicity... | 2 | train | seen | COc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0d74b49749fc2db7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC([NH3+])(CC)CN1CCCC([NH+](C)C)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC([NH3+])(CC)CN1CCCC([NH+](C)Cc2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "CCC([NH3+])(CC)CN1CCCC([NH+](C)C)C1", "properties": {"plogp": {"source": -4.46, "target": -2.35, "change": 2.11}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.75, "change": 0.73}, "bbbp": {"source": 0.8, "target": 0.79, "change": -0.01}, "mutagenicity"... | drd2+plogp+qed | CCC([NH3+])(CC)CN1CCCC([NH+](C)C)C1 | CCC([NH3+])(CC)CN1CCCC([NH+](C)Cc2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -4.46,
"target": -2.35,
"change": 2.11
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.75,
"change": 0.73
},
"bbbp": {
"source": 0.8,
"target": 0.79,
"change": -0.01
},
"mutagenic... | 2 | train | seen | CCC([NH3+])(CC)CN1CCCC([NH+](C)Cc2ccc(Cl)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:13e6543f72733036 | 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> C=C(Br)CN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.18, "change": 6.92}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.82, "change": 0.73}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | C=C(Br)CN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": 0.18,
"change": 6.92
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.82,
"change": 0.73
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | C=C(Br)CN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
mumoinstruct:train:cce3a1cfc1be3b96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1", "properties": {"plogp": {"source": -21.98, "target": -20.83, "change": 1.15}, "qed": {"source": 0.53, "target": 0.75, "change": 0.22}, "drd2": {"source": 0.16, "target": 0.87, "change": 0.71}, "bbbp": {"source": 0.94, "target": 0.95, "change"... | drd2+plogp+qed | O=C1NC(=O)C2(CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)N1 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.98,
"target": -20.83,
"change": 1.15
},
"qed": {
"source": 0.53,
"target": 0.75,
"change": 0.22
},
"drd2": {
"source": 0.16,
"target": 0.87,
"change": 0.71
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutagen... | 1 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:70d9f0050f3e9de1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C=C2Oc3ccccc3C2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C1C(=CN2CCN(c3ccccc3)CC2)Oc2ccccc21 </SMILES> | {"source_smiles": "CN1CCN(C=C2Oc3ccccc3C2=O)CC1", "properties": {"plogp": {"source": 0.03, "target": 1.4, "change": 1.37}, "qed": {"source": 0.7, "target": 0.8, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"source":... | drd2+plogp+qed | CN1CCN(C=C2Oc3ccccc3C2=O)CC1 | O=C1C(=CN2CCN(c3ccccc3)CC2)Oc2ccccc21 | {
"plogp": {
"source": 0.03,
"target": 1.4,
"change": 1.37
},
"qed": {
"source": 0.7,
"target": 0.8,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenicity":... | 0 | train | seen | O=C1C(=CN2CCN(c3ccccc3)CC2)Oc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:eb8a04efa8fa84f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -20.73, "target": -19.49, "change": 1.24}, "qed": {"source": 0.43, "target": 0.53, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.29, "change": 0.25}, "bbbp": {"source": 0.8, "target": 0.82, "change... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | COc1ccccc1C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.73,
"target": -19.49,
"change": 1.24
},
"qed": {
"source": 0.43,
"target": 0.53,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.29,
"change": 0.25
},
"bbbp": {
"source": 0.8,
"target": 0.82,
"change": 0.02
},
"mutagenic... | 0 | train | seen | COc1ccccc1C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:558ce11c094c9c3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2", "properties": {"plogp": {"source": -2.79, "target": -1.67, "change": 1.12}, "qed": {"source": 0.53, "target": 0.73, "change": 0.2}, "drd2": {"source": 0.47, "target": 0.94, "change": 0.47}, "bbbp": {"source": 0.74, "target": 0.67, "ch... | drd2+plogp+qed | NC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | {
"plogp": {
"source": -2.79,
"target": -1.67,
"change": 1.12
},
"qed": {
"source": 0.53,
"target": 0.73,
"change": 0.2
},
"drd2": {
"source": 0.47,
"target": 0.94,
"change": 0.47
},
"bbbp": {
"source": 0.74,
"target": 0.67,
"change": -0.07
},
"mutagenic... | 4 | train | seen | O=C(O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | drd2+plogp+qed |
mumoinstruct:train:f697ed3ede2ded8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 </SMILES> | {"source_smiles": "NC(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=NO", "properties": {"plogp": {"source": 0.11, "target": 1.62, "change": 1.51}, "qed": {"source": 0.33, "target": 0.74, "change": 0.41}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.96, "target": 1.0, "change": 0.04}, "mutagenicit... | drd2+plogp+qed | NC(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=NO | CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.62,
"change": 1.51
},
"qed": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.96,
"target": 1,
"change": 0.04
},
"mutagenicity":... | 5 | train | seen | CCCN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:31b134e311cd422f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=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) a... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.09, "change": 1.28}, "qed": {"source": 0.32, "target": 0.47, "change": 0.15}, "drd2": {"source": 0.39, "target": 0.78, "change": 0.39}, "bbbp": {"source": 0.26, "target": 0... | drd2+plogp+qed | NS(=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)c1cc(=O)[nH]c2ccccc12 | {
"plogp": {
"source": -0.19,
"target": 1.09,
"change": 1.28
},
"qed": {
"source": 0.32,
"target": 0.47,
"change": 0.15
},
"drd2": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"bbbp": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"mutagenicit... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cc(=O)[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:044fa26a12f79273 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -1.29, "change": 4.94}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.87, "target": 0.99, "chan... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(Cl)cc1 | {
"plogp": {
"source": -6.23,
"target": -1.29,
"change": 4.94
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenici... | 4 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:587c47bd69fc1406 | 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)Nc1nn[nH]n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1", "properties": {"plogp": {"source": -1.36, "target": 0.32, "change": 1.68}, "qed": {"source": 0.47, "target": 0.9, "change": 0.43}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.4, "target": 0.82, "change": 0.42... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)Nc1nn[nH]n1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.36,
"target": 0.32,
"change": 1.68
},
"qed": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.4,
"target": 0.82,
"change": 0.42
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:522434e46b825705 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.01, "change": 2.03}, "qed": {"source": 0.64, "target": 0.8, "change": 0.16}, "drd2": {"source": 0.28, "target": 0.93, "change": 0.65}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2}, ... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.01,
"change": 2.03
},
"qed": {
"source": 0.64,
"target": 0.8,
"change": 0.16
},
"drd2": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicity... | 0 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d9e95271504cd0be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.83, "target": 1.3, "change": 20.13}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.25, "target": 0.74, "change": 0.49}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.83,
"target": 1.3,
"change": 20.13
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenic... | 1 | train | seen | CCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:be99fd421e3f2618 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc2ccnc(NC3CCNC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> Cc1cc2ccnc(NC3CCN(C4CC4)CC3)c2[nH]c1=O </SMILES> | {"source_smiles": "Cc1cc2ccnc(NC3CCNC3)c2[nH]c1=O", "properties": {"plogp": {"source": -0.91, "target": 0.64, "change": 1.55}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.12, "target": 0.65, "change": 0.53}, "bbbp": {"source": 0.86, "target": 0.99, "change": 0.13}, "mutagenicity": {"so... | drd2+plogp+qed | Cc1cc2ccnc(NC3CCNC3)c2[nH]c1=O | Cc1cc2ccnc(NC3CCN(C4CC4)CC3)c2[nH]c1=O | {
"plogp": {
"source": -0.91,
"target": 0.64,
"change": 1.55
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.12,
"target": 0.65,
"change": 0.53
},
"bbbp": {
"source": 0.86,
"target": 0.99,
"change": 0.13
},
"mutagenici... | 5 | train | seen | Cc1cc2ccnc(NC3CCN(C4CC4)CC3)c2[nH]c1=O | drd2+plogp+qed |
mumoinstruct:train:172f344a1cfc0006 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.65, "target": 1.75, "change": 1.1}, "qed": {"source": 0.26, "target": 0.37, "change": 0.11}, "drd2": {"source": 0.19, "target": 0.93, "change": 0.74}, "bbbp": {"source": 0.53, "target": 0.63, "cha... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.65,
"target": 1.75,
"change": 1.1
},
"qed": {
"source": 0.26,
"target": 0.37,
"change": 0.11
},
"drd2": {
"source": 0.19,
"target": 0.93,
"change": 0.74
},
"bbbp": {
"source": 0.53,
"target": 0.63,
"change": 0.1
},
"mutagenicity"... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:88960a0cbc95bea0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=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) a... | <SMILES> O=C(O)C1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.12, "target": 1.03, "change": 1.15}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.06, "target": 0.43, "change": 0.37}, "bbbp": {"source": 0.97, "target": 0... | drd2+plogp+qed | CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | O=C(O)C1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | {
"plogp": {
"source": -0.12,
"target": 1.03,
"change": 1.15
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0.06,
"target": 0.43,
"change": 0.37
},
"bbbp": {
"source": 0.97,
"target": 0.86,
"change": -0.11
},
"mutagenic... | 2 | train | seen | O=C(O)C1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8e1a7bb3117c18a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO", "properties": {"plogp": {"source": 1.0, "target": 2.3, "change": 1.3}, "qed": {"source": 0.35, "target": 0.52, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.48, "target": 0.89, "change": 0.41}, "mutag... | drd2+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1,
"target": 2.3,
"change": 1.3
},
"qed": {
"source": 0.35,
"target": 0.52,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"mutagenicity": {... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | drd2+plogp+qed |
mumoinstruct:train:3644510bfcbd5451 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.69, "change": 1.26}, "qed": {"source": 0.35, "target": 0.67, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.56, "target": 0.89, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.69,
"change": 1.26
},
"qed": {
"source": 0.35,
"target": 0.67,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"mutageni... | 4 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:fa429290b39f6216 | 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)NCCC(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O", "properties": {"plogp": {"source": -0.78, "target": 0.32, "change": 1.1}, "qed": {"source": 0.52, "target": 0.9, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.32, "target": 0.82, "change": 0.5}, ... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NCCC(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -0.78,
"target": 0.32,
"change": 1.1
},
"qed": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.32,
"target": 0.82,
"change": 0.5
},
"mutagenicity"... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:4f9adc273c74a295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.03, "change": 1.5}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutagenicity... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.03,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity"... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c4f4ca5037acb8d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cccc(F)c2)cc1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -0.41, "change": 5.82}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.87, "target": 0.99, "chan... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cccc(F)c2)cc1 | {
"plogp": {
"source": -6.23,
"target": -0.41,
"change": 5.82
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenici... | 5 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(-c2cccc(F)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:effbf3c102a9d12e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": 0.32, "target": 1.44, "change": 1.12}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.37, "target": 0.78, "change": 0.41}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07},... | drd2+plogp+qed | CN(C)C(=O)CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.32,
"target": 1.44,
"change": 1.12
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity... | 4 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:07bae3ccc6432406 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.77, "target": -0.14, "change": 1.63}, "qed": {"source": 0.61, "target": 0.84, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutagen... | drd2+plogp+qed | Cc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.77,
"target": -0.14,
"change": 1.63
},
"qed": {
"source": 0.61,
"target": 0.84,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenici... | 1 | train | seen | Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:ffe7f9ab2fad3174 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.57, "change": 1.83}, "qed": {"source": 0.29, "target": 0.61, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.56, "change": 0.54}, "bbbp": {"source": 0.62, "target": 0.77,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.4,
"target": -19.57,
"change": 1.83
},
"qed": {
"source": 0.29,
"target": 0.61,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.56,
"change": 0.54
},
"bbbp": {
"source": 0.62,
"target": 0.77,
"change": 0.15
},
"mutageni... | 2 | train | seen | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:11cdf3a9f13cd0a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.1, "change": 9.71}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.79, "change": 0.75}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.1,
"change": 9.71
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.79,
"change": 0.75
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutageni... | 5 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:9e9a7eefaf9450e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -1.16, "target": 0.02, "change": 1.18}, "qed": {"source": 0.49, "target": 0.79, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagen... | drd2+plogp+qed | COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.16,
"target": 0.02,
"change": 1.18
},
"qed": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 2 | train | seen | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:5a984c9ee9e3f012 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1", "properties": {"plogp": {"source": 0.11, "target": 1.43, "change": 1.32}, "qed": {"source": 0.49, "target": 0.66, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.42, "change": 0.22}, "bbbp": {"source": 0.14, "target": 0.54, "change": 0.4}, "mutagenicity": ... | drd2+plogp+qed | COc1ccc(CCNCC(O)COc2ccc(O)c(CO)c2)cc1 | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | {
"plogp": {
"source": 0.11,
"target": 1.43,
"change": 1.32
},
"qed": {
"source": 0.49,
"target": 0.66,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.42,
"change": 0.22
},
"bbbp": {
"source": 0.14,
"target": 0.54,
"change": 0.4
},
"mutagenicity"... | 4 | train | seen | COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:281b3354f87d36fa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.05, "change": 1.83}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.46, "target": 0.8, "change": 0.34}, ... | drd2+plogp+qed | CN(C(=O)CNc1ccccc1CNS(C)(=O)=O)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.05,
"change": 1.83
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"mutagenicity": ... | 1 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:773ccbe48a0b1325 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.62, "change": 2.21}, "qed": {"source": 0.22, "target": 0.49, "change": 0.27}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.19, "target"... | drd2+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.62,
"change": 2.21
},
"qed": {
"source": 0.22,
"target": 0.49,
"change": 0.27
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"mutagenici... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:7d485f78ca3143e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 2.37, "change": 2.31}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.7, "target"... | drd2+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.37,
"change": 2.31
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity"... | 2 | train | seen | CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6058c2912fa14783 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": 0.45, "target": 1.98, "change": 1.53}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.58, "change": 0.51}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.45,
"target": 1.98,
"change": 1.53
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.58,
"change": 0.51
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity... | 2 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.01, "change": 1.03}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.55, "change": 0.27}, "bbbp": {"source": 0.76, "target": 0.93, "change": 0.17}... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 | {
"plogp": {
"source": -1.02,
"target": 0.01,
"change": 1.03
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.55,
"change": 0.27
},
"bbbp": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"mutagenici... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCCO1 | drd2+plogp+qed |
mumoinstruct:train:1d8ecde595592b61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21 </SMILES> | {"source_smiles": "c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1", "properties": {"plogp": {"source": -0.73, "target": 2.1, "change": 2.83}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.66, "change": 0.28}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"... | drd2+plogp+qed | c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1 | O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21 | {
"plogp": {
"source": -0.73,
"target": 2.1,
"change": 2.83
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 4 | train | seen | O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:80fd4f6903547682 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NCCCN1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1 </SMILES> | {"source_smiles": "O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -0.24, "target": 0.9, "change": 1.14}, "qed": {"source": 0.53, "target": 0.76, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.91, "target": 0.97, "change": 0.0... | drd2+plogp+qed | O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)N2CCOCC2)CC1 | O=C(NCCCN1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1 | {
"plogp": {
"source": -0.24,
"target": 0.9,
"change": 1.14
},
"qed": {
"source": 0.53,
"target": 0.76,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.91,
"target": 0.97,
"change": 0.06
},
"mutagenicit... | 2 | train | seen | O=C(NCCCN1CCN(c2ccccc2F)CC1)C1COc2ccccc2C1 | 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> COc1ccc2[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": -19.01, "change": 5.55}, "qed": {"source": 0.32, "target": 0.58, "change": 0.26}, "drd2": {"source": 0.49, "target": 0.94, "change": 0.45}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.01,
"change": 5.55
},
"qed": {
"source": 0.32,
"target": 0.58,
"change": 0.26
},
"drd2": {
"source": 0.49,
"target": 0.94,
"change": 0.45
},
"bbbp": {
"source": 0.85,
"target": 0.92,
"change": 0.07
},
"mutagen... | 5 | train | seen | COc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:740b5e0fc15ae144 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O", "properties": {"plogp": {"source": 0.06, "target": 1.37, "change": 1.31}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicit... | drd2+plogp+qed | NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.06,
"target": 1.37,
"change": 1.31
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | 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(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.26, "change": 2.06}, "qed": {"source": 0.42, "target": 0.74, "change": 0.32}, "drd2": {"source": 0.01, "target": 0.79, "change": 0.78}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.26,
"change": 2.06
},
"qed": {
"source": 0.42,
"target": 0.74,
"change": 0.32
},
"drd2": {
"source": 0.01,
"target": 0.79,
"change": 0.78
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 5 | train | seen | O=C(Cc1c[nH]c2ccccc12)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7ac87e9a751cd031 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -18.82, "change": 1.67}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.74, "target":... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -18.82,
"change": 1.67
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 1 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:f7804d8f7f6b1b83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.32, "target": 1.53, "change": 1.21}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.53,
"change": 1.21
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c1c1343575afd469 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2", "properties": {"plogp": {"source": -1.97, "target": 0.26, "change": 2.23}, "qed": {"source": 0.67, "target": 0.91, "change": 0.24}, "drd2": {"source": 0.11, "target": 0.92, "change": 0.81}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2 | {
"plogp": {
"source": -1.97,
"target": 0.26,
"change": 2.23
},
"qed": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"drd2": {
"source": 0.11,
"target": 0.92,
"change": 0.81
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 5 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2 | drd2+plogp+qed |
mumoinstruct:train:e3dfac6ed5f05abe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC(C)N1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -2.96, "target": -1.36, "change": 1.6}, "qed": {"source": 0.58, "target": 0.75, "change": 0.17}, "drd2": {"source": 0.18, "target": 0.49, "change": 0.31}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, "mut... | drd2+plogp+qed | N#CC(Cc1ccc(OCCN2CCNCC2)cc1F)NC(=O)C1NC2CCC1C2 | CC(C)N1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.96,
"target": -1.36,
"change": 1.6
},
"qed": {
"source": 0.58,
"target": 0.75,
"change": 0.17
},
"drd2": {
"source": 0.18,
"target": 0.49,
"change": 0.31
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 1 | train | seen | CC(C)N1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:1a91cac4507b4f30 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1", "properties": {"plogp": {"source": -0.02, "target": 1.52, "change": 1.54}, "qed": {"source": 0.33, "target": 0.44, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.46, "change": 0.3}, "bbbp": {"source": 0.58, "target": 0.79... | drd2+plogp+qed | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.02,
"target": 1.52,
"change": 1.54
},
"qed": {
"source": 0.33,
"target": 0.44,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:f13a814d4ef9614c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 </SMILES> | {"source_smiles": "CN(C)CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1", "properties": {"plogp": {"source": 1.21, "target": 2.24, "change": 1.03}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.81, "target": 0.91, "change... | drd2+plogp+qed | CN(C)CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1 | CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | {
"plogp": {
"source": 1.21,
"target": 2.24,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.81,
"target": 0.91,
"change": 0.1
},
"mutagenicity... | 2 | train | seen | CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | drd2+plogp+qed |
mumoinstruct:train:7af49a6d1e1b4171 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2", "properties": {"plogp": {"source": -19.77, "target": 3.02, "change": 22.79}, "qed": {"source": 0.42, "target": 0.71, "change": 0.29}, "drd2": {"source": 0.29, "target": 1.0, "change": 0.71}, "bbbp": {"source": 0.9, "target": 0.95, "change": ... | drd2+plogp+qed | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": -19.77,
"target": 3.02,
"change": 22.79
},
"qed": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"drd2": {
"source": 0.29,
"target": 1,
"change": 0.71
},
"bbbp": {
"source": 0.9,
"target": 0.95,
"change": 0.05
},
"mutagenicity... | 4 | train | seen | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:3013e53733a8e5ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.09, "change": 1.59}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.78, "change": 0.75}, "bbbp": {"source": 0.76, "target": 0.8, "c... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | {
"plogp": {
"source": -21.68,
"target": -20.09,
"change": 1.59
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.78,
"change": 0.75
},
"bbbp": {
"source": 0.76,
"target": 0.8,
"change": 0.04
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccnc1 | drd2+plogp+qed |
mumoinstruct:train:6e3365ad5d32634b | 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(CC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 2.9, "change": 7.6}, "qed": {"source": 0.48, "target": 0.64, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.94, "target": 0.99, "change":... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(CC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.9,
"change": 7.6
},
"qed": {
"source": 0.48,
"target": 0.64,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity"... | 4 | train | seen | O=C(CC(F)(F)F)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:1503dd5f48712518 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO </SMILES> | {"source_smiles": "Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": -2.99, "target": -1.88, "change": 1.11}, "qed": {"source": 0.58, "target": 0.77, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.49, "target": 0.51, "change": 0.02}, "mutagenicity": ... | drd2+plogp+qed | Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | {
"plogp": {
"source": -2.99,
"target": -1.88,
"change": 1.11
},
"qed": {
"source": 0.58,
"target": 0.77,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.49,
"target": 0.51,
"change": 0.02
},
"mutagenicity... | 0 | train | seen | CCCN(CCC)C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | drd2+plogp+qed |
mumoinstruct:train:09a3a3cc9c69573c | 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(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <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(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21", "properties": {"plogp": {"source": -0.78, "target": 1.67, "change": 2.45}, "qed": {"source": 0.44, "target": 0.7, "change": 0.26}, "drd2": {"source": 0.05, "target": 0.68, "change": 0.63}, "bbbp": {"source": 0.15, "target... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCN(C)CC5)nc(N5CCN(C)CC5)n4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.78,
"target": 1.67,
"change": 2.45
},
"qed": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"drd2": {
"source": 0.05,
"target": 0.68,
"change": 0.63
},
"bbbp": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:613d46dc37790930 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.27, "change": 1.51}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 | {
"plogp": {
"source": 0.76,
"target": 2.27,
"change": 1.51
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:d84dd05aa06e5a86 | 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(CN4C(=O)c5ccccc5C4=O)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(CN4C(=O)c5ccccc5C4=O)CC3)cc21", "properties": {"plogp": {"source": 0.62, "target": 1.67, "change": 1.05}, "qed": {"source": 0.56, "target": 0.7, "change": 0.14}, "drd2": {"source": 0.08, "target": 0.68, "change": 0.6}, "bbbp": {"source": 0.4, "target": 0.56, "change"... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)c5ccccc5C4=O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.62,
"target": 1.67,
"change": 1.05
},
"qed": {
"source": 0.56,
"target": 0.7,
"change": 0.14
},
"drd2": {
"source": 0.08,
"target": 0.68,
"change": 0.6
},
"bbbp": {
"source": 0.4,
"target": 0.56,
"change": 0.16
},
"mutagenicity":... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:8537dd3541ceca16 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccc(Cl)c(Cl)c1)C2 </SMILES> | {"source_smiles": "Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2", "properties": {"plogp": {"source": 2.55, "target": 3.58, "change": 1.03}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.36, "change": 0.31}, "bbbp": {"source": 0.93, "target": 0.95, "change":... | drd2+plogp+qed | Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2 | Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccc(Cl)c(Cl)c1)C2 | {
"plogp": {
"source": 2.55,
"target": 3.58,
"change": 1.03
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.36,
"change": 0.31
},
"bbbp": {
"source": 0.93,
"target": 0.95,
"change": 0.02
},
"mutagenicit... | 1 | train | seen | Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(Cc1ccc(Cl)c(Cl)c1)C2 | drd2+plogp+qed |
mumoinstruct:train:d9c7af1a9c0f0857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1", "properties": {"plogp": {"source": -0.4, "target": 0.84, "change": 1.24}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.13, "target": 0.2, "chang... | drd2+plogp+qed | Cn1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c([N+](=O)[O-])c1 | O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.4,
"target": 0.84,
"change": 1.24
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.13,
"target": 0.2,
"change": 0.07
},
"mutagenicity"... | 2 | train | seen | O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:e156c0f10aa0fcee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1", "properties": {"plogp": {"source": -0.29, "target": 0.76, "change": 1.05}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.18, "target": 0.9, "change": 0.72}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}... | drd2+plogp+qed | CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1 | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | {
"plogp": {
"source": -0.29,
"target": 0.76,
"change": 1.05
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.18,
"target": 0.9,
"change": 0.72
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21 | drd2+plogp+qed |
mumoinstruct:train:61705191397e6c7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(N)c4)c3c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3c2)CC1", "properties": {"plogp": {"source": 0.92, "target": 2.11, "change": 1.19}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.08, "target": 0.39, "change": 0.31}, "bbbp": {"source": 0.91, "target": 0.92, "change": 0.01},... | drd2+plogp+qed | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3c2)CC1 | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(N)c4)c3c2)CC1 | {
"plogp": {
"source": 0.92,
"target": 2.11,
"change": 1.19
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.08,
"target": 0.39,
"change": 0.31
},
"bbbp": {
"source": 0.91,
"target": 0.92,
"change": 0.01
},
"mutagenicit... | 1 | train | seen | CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(N)c4)c3c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a8906f9f2e42c133 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 1.99, "change": 2.37}, "qed": {"source": 0.4, "target": 0.75, "change": 0.35}, "drd2": {"source": 0.08, "target": 0.79, "change": 0.71}, "bbbp": {"source": 0.67, "target": 0.97, "cha... | drd2+plogp+qed | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 1.99,
"change": 2.37
},
"qed": {
"source": 0.4,
"target": 0.75,
"change": 0.35
},
"drd2": {
"source": 0.08,
"target": 0.79,
"change": 0.71
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccn4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:63686ba14dd19b43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.47, "change": 1.03}, "qed": {"source": 0.48, "target": 0.73, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.66,... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.47,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:e3ba320f40b8599c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3 </SMILES> | {"source_smiles": "COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1", "properties": {"plogp": {"source": -7.17, "target": -0.63, "change": 6.54}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.46, "change": 0.43}, "bbbp": {"source": 0.97, "target": 1.0, "change": 0.03}... | drd2+plogp+qed | COc1ccc(CN2CC3C4Cc5ccc(OC)cc5C3(CCN4CC3CC3)CC2=O)cc1 | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3 | {
"plogp": {
"source": -7.17,
"target": -0.63,
"change": 6.54
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.46,
"change": 0.43
},
"bbbp": {
"source": 0.97,
"target": 1,
"change": 0.03
},
"mutagenicity... | 2 | train | seen | COc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C1CCC(=O)C3 | drd2+plogp+qed |
mumoinstruct:train:46a80dbd2828c80f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -27.13, "change": 1.48}, "qed": {"source": 0.29, "target": 0.77, "change": 0.48}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -27.13,
"change": 1.48
},
"qed": {
"source": 0.29,
"target": 0.77,
"change": 0.48
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutagen... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:9f136d732fd01534 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC", "properties": {"plogp": {"source": -0.5, "target": 0.75, "change": 1.25}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.68, "target": 0.67, "change": -0.... | drd2+plogp+qed | CCON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CCC1NC | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.5,
"target": 0.75,
"change": 1.25
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.68,
"target": 0.67,
"change": -0.01
},
"mutagenici... | 1 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:307a73ac60c62f10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1ccccc1N1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> Cc1ccccc1Sc1ccccc1N1CCNCC1 </SMILES> | {"source_smiles": "CSc1ccccc1N1CCNCC1", "properties": {"plogp": {"source": 0.84, "target": 2.06, "change": 1.22}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.57, "change": 0.54}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.16, "... | drd2+plogp+qed | CSc1ccccc1N1CCNCC1 | Cc1ccccc1Sc1ccccc1N1CCNCC1 | {
"plogp": {
"source": 0.84,
"target": 2.06,
"change": 1.22
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.57,
"change": 0.54
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 4 | train | seen | Cc1ccccc1Sc1ccccc1N1CCNCC1 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.22, "change": 2.38}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.87, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | {
"plogp": {
"source": -21.6,
"target": -19.22,
"change": 2.38
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | drd2+plogp+qed |
mumoinstruct:train:fbfeeb6e957df5da | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.88, "target": 2.88, "change": 1.0}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "muta... | drd2+plogp+qed | O=C(Cc1cccc([N+](=O)[O-])c1)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.88,
"target": 2.88,
"change": 1
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity": ... | 4 | train | seen | O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2fe9aed95e7b012b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)CNC(=O)NCCCN1CCN(c2ncccn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccccn1 </SMILES> | {"source_smiles": "CC(O)CNC(=O)NCCCN1CCN(c2ncccn2)CC1", "properties": {"plogp": {"source": -1.3, "target": 0.38, "change": 1.68}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.3, "target": 0.63, "change": 0.33}, "bbbp": {"source": 0.82, "target": 0.91, "change": 0.09}, "mutagenicity": {"s... | drd2+plogp+qed | CC(O)CNC(=O)NCCCN1CCN(c2ncccn2)CC1 | O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccccn1 | {
"plogp": {
"source": -1.3,
"target": 0.38,
"change": 1.68
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.3,
"target": 0.63,
"change": 0.33
},
"bbbp": {
"source": 0.82,
"target": 0.91,
"change": 0.09
},
"mutagenicity"... | 1 | train | seen | O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccccn1 | drd2+plogp+qed |
mumoinstruct:train:124452a7e47aed92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(O)(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CN1CCC(O)(c2ccc(Cc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCC(O)(c2ccccc2)CC1", "properties": {"plogp": {"source": 0.85, "target": 1.97, "change": 1.12}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.22, "target": 0.75, "change": 0.53}, "bbbp": {"source": 0.97, "target": 0.95, "change": -0.02}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CCC(O)(c2ccccc2)CC1 | CN1CCC(O)(c2ccc(Cc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 0.85,
"target": 1.97,
"change": 1.12
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0.22,
"target": 0.75,
"change": 0.53
},
"bbbp": {
"source": 0.97,
"target": 0.95,
"change": -0.02
},
"mutagenicit... | 4 | train | seen | CN1CCC(O)(c2ccc(Cc3ccccc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:13764cc8d0b68642 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.81, "target": 1.98, "change": 1.17}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.58, "change": 0.42}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, ... | drd2+plogp+qed | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.81,
"target": 1.98,
"change": 1.17
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:443e9ff227046926 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> FC(F)(F)c1cccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)c1 </SMILES> | {"source_smiles": "O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O", "properties": {"plogp": {"source": 1.11, "target": 2.15, "change": 1.04}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.47, "target": 0.9, "change": 0.43}, "bbbp": {"source": 0.88, "target": 0.96, "change": 0.0... | drd2+plogp+qed | O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O | FC(F)(F)c1cccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)c1 | {
"plogp": {
"source": 1.11,
"target": 2.15,
"change": 1.04
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"bbbp": {
"source": 0.88,
"target": 0.96,
"change": 0.08
},
"mutagenicity... | 5 | train | seen | FC(F)(F)c1cccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:d5ee189d39793cb2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(C)CC2c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN1CCN(C(=O)NC2CC[NH+](c3ccc(F)cc3)CC2)C(c2ccccc2)C1 </SMILES> | {"source_smiles": "CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(C)CC2c2ccccc2)CC1", "properties": {"plogp": {"source": -2.86, "target": -0.87, "change": 1.99}, "qed": {"source": 0.66, "target": 0.83, "change": 0.17}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.56, "target": 0.49, "change": -0.07}, "... | drd2+plogp+qed | CNC(=O)C[NH+]1CCC(NC(=O)N2CCN(C)CC2c2ccccc2)CC1 | CN1CCN(C(=O)NC2CC[NH+](c3ccc(F)cc3)CC2)C(c2ccccc2)C1 | {
"plogp": {
"source": -2.86,
"target": -0.87,
"change": 1.99
},
"qed": {
"source": 0.66,
"target": 0.83,
"change": 0.17
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.56,
"target": 0.49,
"change": -0.07
},
"mutageni... | 4 | train | seen | CN1CCN(C(=O)NC2CC[NH+](c3ccc(F)cc3)CC2)C(c2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:9a8197010e3fc439 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -0.21, "target": 1.47, "change": 1.68}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.87, "change": 0.7}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": -0.21,
"target": 1.47,
"change": 1.68
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.87,
"change": 0.7
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:80d35b143a147662 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2 </SMILES> | {"source_smiles": "O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2", "properties": {"plogp": {"source": -18.39, "target": -0.84, "change": 17.55}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.11, "target": 0.65, "change": 0.54}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.... | drd2+plogp+qed | O=C(CCC1CCN(Cc2ccccc2)CC1)c1cc2c3c(c1)CCN3C(=O)CCC2 | O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2 | {
"plogp": {
"source": -18.39,
"target": -0.84,
"change": 17.55
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.11,
"target": 0.65,
"change": 0.54
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutage... | 1 | train | seen | O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2 | drd2+plogp+qed |
mumoinstruct:train:0f6cbc31023d0fde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.7, "target": 0.97, "change": 1.67}, "qed": {"source": 0.37, "target": 0.81, "change": 0.44}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.81, "target": 0.9, "change": 0.09}, "mutagenicity": {... | drd2+plogp+qed | COCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.7,
"target": 0.97,
"change": 1.67
},
"qed": {
"source": 0.37,
"target": 0.81,
"change": 0.44
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.81,
"target": 0.9,
"change": 0.09
},
"mutagenicity... | 2 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:4b4fee1960dbb9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.37, "change": 9.44}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.37,
"change": 9.44
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutageni... | 4 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:ca7497586cdf5815 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": -0.02, "change": 1.09}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.... | drd2+plogp+qed | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -1.11,
"target": -0.02,
"change": 1.09
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenici... | 1 | train | seen | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | drd2+plogp+qed |
mumoinstruct:train:aeaea1b5c656733c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(CC(F)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(CC(F)(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.87, "target": 2.39, "change": 8.26}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.12, "target": 0.42, "change": 0.3}, "bbbp": {"source": 0.88, "tar... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(CC(F)(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": -5.87,
"target": 2.39,
"change": 8.26
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.12,
"target": 0.42,
"change": 0.3
},
"bbbp": {
"source": 0.88,
"target": 0.86,
"change": -0.02
},
"mutagenicit... | 0 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:40dfe1ad568c35ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.76, "change": 1.84}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.84, "change": 0.78}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | {
"plogp": {
"source": -21.6,
"target": -19.76,
"change": 1.84
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.84,
"change": 0.78
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1Cl | drd2+plogp+qed |
mumoinstruct:train:5fb589bb183677f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 </SMILES> | {"source_smiles": "CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.93, "target": -2.28, "change": 3.65}, "qed": {"source": 0.45, "target": 0.93, "change": 0.48}, "drd2": {"source": 0.04, "target": 0.58, "change": 0.54}, "bbbp": {"source": 0.32, "target": 0.99, "change": 0... | drd2+plogp+qed | CN(CCC=C1c2ccccc2CC(O)c2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | {
"plogp": {
"source": -5.93,
"target": -2.28,
"change": 3.65
},
"qed": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"drd2": {
"source": 0.04,
"target": 0.58,
"change": 0.54
},
"bbbp": {
"source": 0.32,
"target": 0.99,
"change": 0.67
},
"mutagenic... | 4 | train | seen | CN(C)CCC=C1c2ccccc2CC(O)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:101f09e185394848 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C=C1C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 </SMILES> | {"source_smiles": "CN(C)C=C1C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21", "properties": {"plogp": {"source": 1.52, "target": 2.56, "change": 1.04}, "qed": {"source": 0.5, "target": 0.75, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "muta... | drd2+plogp+qed | CN(C)C=C1C(=O)N(c2cccc([N+](=O)[O-])c2)c2ccccc21 | CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 | {
"plogp": {
"source": 1.52,
"target": 2.56,
"change": 1.04
},
"qed": {
"source": 0.5,
"target": 0.75,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity": ... | 5 | train | seen | CN(C)C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:98e639d70ffde9a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -4.59, "target": 2.56, "change": 7.15}, "qed": {"source": 0.28, "target": 0.52, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.87, "tar... | drd2+plogp+qed | O=C(NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -4.59,
"target": 2.56,
"change": 7.15
},
"qed": {
"source": 0.28,
"target": 0.52,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.87,
"target": 0.83,
"change": -0.04
},
"mutagenic... | 1 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:c9c104704a2b84d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.58, "change": 0.23}, "drd2": {"source": 0.04, "target": 1.0, "change": 0.96}, "bbbp": {"source": 0.73,... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 1,
"change": 0.96
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenici... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccc(F)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:4968e8fe8bfb4c40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2CC=CCC2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O </SMILES> | {"source_smiles": "O=C1C2CC=CCC2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1", "properties": {"plogp": {"source": -0.78, "target": 0.8, "change": 1.58}, "qed": {"source": 0.57, "target": 0.72, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutag... | drd2+plogp+qed | O=C1C2CC=CCC2C(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1 | Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O | {
"plogp": {
"source": -0.78,
"target": 0.8,
"change": 1.58
},
"qed": {
"source": 0.57,
"target": 0.72,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 5 | train | seen | Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O | drd2+plogp+qed |
mumoinstruct:train:99681294694190d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "NN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.39, "target": 0.88, "change": 1.27}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.8, "target": 0.9, "change": 0.1}, "mutagenicity": {... | drd2+plogp+qed | NN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.39,
"target": 0.88,
"change": 1.27
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.8,
"target": 0.9,
"change": 0.1
},
"mutagenicity": {
... | 4 | train | seen | CCCN(Cc1ccccc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | drd2+plogp+qed |
mumoinstruct:train:2717c5ac5e1b71b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CCC2(CC1)CNc1c[nH+]ccc1N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> Fc1ccc(CCC2CCC3(CC2)CNc2c[nH+]ccc2N3)cc1 </SMILES> | {"source_smiles": "CCC1CCC2(CC1)CNc1c[nH+]ccc1N2", "properties": {"plogp": {"source": -1.64, "target": 0.09, "change": 1.73}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.5, "change": 0.35}, "bbbp": {"source": 0.94, "target": 0.93, "change": -0.01}, "mutagenicity": {"sou... | drd2+plogp+qed | CCC1CCC2(CC1)CNc1c[nH+]ccc1N2 | Fc1ccc(CCC2CCC3(CC2)CNc2c[nH+]ccc2N3)cc1 | {
"plogp": {
"source": -1.64,
"target": 0.09,
"change": 1.73
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.5,
"change": 0.35
},
"bbbp": {
"source": 0.94,
"target": 0.93,
"change": -0.01
},
"mutagenici... | 5 | train | seen | Fc1ccc(CCC2CCC3(CC2)CNc2c[nH+]ccc2N3)cc1 | drd2+plogp+qed |
mumoinstruct:train:3c2d114d3e9941f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 </SMILES> | {"source_smiles": "COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12", "properties": {"plogp": {"source": 0.76, "target": 2.06, "change": 1.3}, "qed": {"source": 0.51, "target": 0.78, "change": 0.27}, "drd2": {"source": 0.3, "target": 0.93, "change": 0.63}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "m... | drd2+plogp+qed | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | {
"plogp": {
"source": 0.76,
"target": 2.06,
"change": 1.3
},
"qed": {
"source": 0.51,
"target": 0.78,
"change": 0.27
},
"drd2": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity":... | 5 | train | seen | COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12 | drd2+plogp+qed |
mumoinstruct:train:a3c794ed9c2c654b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)NCCNCC(O)COc1ccc(O)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)NCCNCC(O)COc1ccc(O)cc1", "properties": {"plogp": {"source": -1.37, "target": 0.64, "change": 2.01}, "qed": {"source": 0.4, "target": 0.62, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.52, "target": 0.18, "change": -0.34}, "mutagenicity": {"sourc... | drd2+plogp+qed | NC(=O)NCCNCC(O)COc1ccc(O)cc1 | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | {
"plogp": {
"source": -1.37,
"target": 0.64,
"change": 2.01
},
"qed": {
"source": 0.4,
"target": 0.62,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.52,
"target": 0.18,
"change": -0.34
},
"mutagenicit... | 4 | train | seen | Oc1ccc(OCC(O)CNCCOc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:01f91cabb86bd25b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.57, "change": 2.03}, "qed": {"source": 0.34, "target": 0.61, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.77, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.6,
"target": -19.57,
"change": 2.03
},
"qed": {
"source": 0.34,
"target": 0.61,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.77,
"change": 0.25
},
"mutagenic... | 5 | train | seen | COc1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | drd2+plogp+qed |
mumoinstruct:train:8a7c95e663cb7478 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> OC(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.4, "target": 2.41, "change": 1.01}, "qed": {"source": 0.61, "target": 0.77, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.92, "change": 0.9}, "bbbp": {"source": 0.79, "target": 0.94, "change": 0.15}, "mut... | drd2+plogp+qed | O=[N+]([O-])c1ccc(N2CCN(CC(O)c3ccc(Br)cc3)CC2)cc1 | OC(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.4,
"target": 2.41,
"change": 1.01
},
"qed": {
"source": 0.61,
"target": 0.77,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.92,
"change": 0.9
},
"bbbp": {
"source": 0.79,
"target": 0.94,
"change": 0.15
},
"mutagenicity"... | 5 | train | seen | OC(CN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:02d8ad655bb33bd0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.56, "target": 0.58, "change": 1.14}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.4, "target": 0.71,... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])[nH]4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.56,
"target": 0.58,
"change": 1.14
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:a5544366bf4dea3b | 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)CC3)cccc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <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)CC3)cccc2c1=O", "properties": {"plogp": {"source": 1.4, "target": 2.92, "change": 1.52}, "qed": {"source": 0.18, "target": 0.28, "change": 0.1}, "drd2": {"source": 0.15, "target": 0.75, "change": 0.6}, "bbbp": {"source": 0.74, "target": 0... | drd2+plogp+qed | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C)CC3)cccc2c1=O | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O | {
"plogp": {
"source": 1.4,
"target": 2.92,
"change": 1.52
},
"qed": {
"source": 0.18,
"target": 0.28,
"change": 0.1
},
"drd2": {
"source": 0.15,
"target": 0.75,
"change": 0.6
},
"bbbp": {
"source": 0.74,
"target": 0.79,
"change": 0.05
},
"mutagenicity":... | 0 | train | seen | Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OC(C)C)CC3)cccc2c1=O | drd2+plogp+qed |
mumoinstruct:train:04d0a961c4c87419 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC </SMILES> | {"source_smiles": "COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC", "properties": {"plogp": {"source": 0.35, "target": 2.38, "change": 2.03}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.98, "change": 0.42},... | drd2+plogp+qed | COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3)CC2)c(OC)c1OC | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | {
"plogp": {
"source": 0.35,
"target": 2.38,
"change": 2.03
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.98,
"change": 0.42
},
"mutagenicit... | 0 | train | seen | COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC | drd2+plogp+qed |
mumoinstruct:train:2fe795f9957f5891 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.94, "change": 1.26}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.49, "target": 0.82, "chan... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.94,
"change": 1.26
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.49,
"target": 0.82,
"change": 0.33
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:5ba27db52c830d5c | 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(c4ccccc4n2CCCF)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": -26.14, "change": 2.83}, "qed": {"source": 0.27, "target": 0.66, "change": 0.39}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "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(c4ccccc4n2CCCF)CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.14,
"change": 2.83
},
"qed": {
"source": 0.27,
"target": 0.66,
"change": 0.39
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.55,
"target": 0.99,
"change": 0.44
},
"mutagen... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2c(c4ccccc4n2CCCF)CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:3352498baedfe1fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)NC12CC3CC(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)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.38, "target": 2.39, "change": 7.77}, "qed": {"source": 0.33, "target": 0.57, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.42, "change": 0.34}, "bbbp": {"source": 0.79, "targ... | drd2+plogp+qed | O=C(NS(=O)(=O)NC12CC3CC(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": -5.38,
"target": 2.39,
"change": 7.77
},
"qed": {
"source": 0.33,
"target": 0.57,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.42,
"change": 0.34
},
"bbbp": {
"source": 0.79,
"target": 0.86,
"change": 0.07
},
"mutagenici... | 4 | train | seen | CS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:db2b5fc55462acb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1", "properties": {"plogp": {"source": -5.14, "target": -3.05, "change": 2.09}, "qed": {"source": 0.46, "target": 0.78, "change": 0.32}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.76, "change": 0.32}, "mutageni... | drd2+plogp+qed | CC1C[NH+]2CCCC2CN1Cc1cccc(C(N)=[NH2+])c1 | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | {
"plogp": {
"source": -5.14,
"target": -3.05,
"change": 2.09
},
"qed": {
"source": 0.46,
"target": 0.78,
"change": 0.32
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.76,
"change": 0.32
},
"mutagenic... | 2 | train | seen | CC1C[NH+]2CCCC2CN1CCc1cccc(N)c1 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.64, "change": 3.39}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.77, "change": 0.74}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.64,
"change": 3.39
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.77,
"change": 0.74
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4c(c5c(Br)ccc6c5n4CCC6)CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:680acbf0dd58e011 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.68, "change": 1.09}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.4, "target": 0.96, "change": 0.56}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "... | drd2+plogp+qed | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.68,
"change": 1.09
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicity"... | 5 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f77abca96e7bad64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.31, "target": 1.19, "change": 1.5}, "qed": {"source": 0.37, "target": 0.5, "change": 0.13}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.44, "target": 0.51, "change": 0... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.31,
"target": 1.19,
"change": 1.5
},
"qed": {
"source": 0.37,
"target": 0.5,
"change": 0.13
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.44,
"target": 0.51,
"change": 0.07
},
"mutagenicity... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(Cl)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:9c12c37546b5ba82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.24, "change": 1.08}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.18, "target": 0.92, "change": 0.74}, "bbbp": {"source": 0.67, "target": 0.91, "change... | drd2+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.84,
"target": 0.24,
"change": 1.08
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.18,
"target": 0.92,
"change": 0.74
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 2 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:0d1ea4171af10ab2 | 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> c1cncc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.26, "change": 11.33}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, "mu... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | c1cncc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 | {
"plogp": {
"source": -10.07,
"target": 1.26,
"change": 11.33
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity... | 1 | train | seen | c1cncc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:44f21f0926d9583e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.37, "change": 1.12}, "qed": {"source": 0.21, "target": 0.51, "change": 0.3}, "drd2": {"source": 0.49, "target": 0.8, "change": 0.31}, "bbbp": {"source": 0.74, "target": 0... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.37,
"change": 1.12
},
"qed": {
"source": 0.21,
"target": 0.51,
"change": 0.3
},
"drd2": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"bbbp": {
"source": 0.74,
"target": 0.84,
"change": 0.1
},
"mutagenici... | 4 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:833cd2423373c2f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCNC2)c2ncccc12 </SMILES> | {"source_smiles": "O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12", "properties": {"plogp": {"source": -0.24, "target": 0.76, "change": 1.0}, "qed": {"source": 0.56, "target": 0.78, "change": 0.22}, "drd2": {"source": 0.1, "target": 0.57, "change": 0.47}, "bbbp": {"source": 0.43, "target": 0.62, "change": 0.19}, "muta... | drd2+plogp+qed | O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12 | O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCNC2)c2ncccc12 | {
"plogp": {
"source": -0.24,
"target": 0.76,
"change": 1
},
"qed": {
"source": 0.56,
"target": 0.78,
"change": 0.22
},
"drd2": {
"source": 0.1,
"target": 0.57,
"change": 0.47
},
"bbbp": {
"source": 0.43,
"target": 0.62,
"change": 0.19
},
"mutagenicity":... | 5 | train | seen | O=S(=O)(c1ccc(Cl)cc1)c1cn(C2CCNC2)c2ncccc12 | drd2+plogp+qed |
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