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:c6b18d32b2a9fe1d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CC2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCC(Cc6ccccc6)CC5)ccc43)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(CC2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCC(Cc6ccccc6)CC5)ccc43)CC2)cc1", "properties": {"plogp": {"source": -4.61, "target": 2.56, "change": 7.17}, "qed": {"source": 0.16, "target": 0.88, "change": 0.72}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.89, "target"... | drd2+plogp+qed | c1ccc(CC2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCC(Cc6ccccc6)CC5)ccc43)CC2)cc1 | Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": -4.61,
"target": 2.56,
"change": 7.17
},
"qed": {
"source": 0.16,
"target": 0.88,
"change": 0.72
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenici... | 4 | train | seen | Oc1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:1f720dd71b1dc3b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1c(O)noc1C1CCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> Oc1noc(C2CCNCC2)c1Cc1ccccc1 </SMILES> | {"source_smiles": "CCc1c(O)noc1C1CCNCC1", "properties": {"plogp": {"source": -0.56, "target": 0.69, "change": 1.25}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.34, "change": 0.23}, "bbbp": {"source": 0.92, "target": 0.94, "change": 0.02}, "mutagenicity": {"source": 0.1... | drd2+plogp+qed | CCc1c(O)noc1C1CCNCC1 | Oc1noc(C2CCNCC2)c1Cc1ccccc1 | {
"plogp": {
"source": -0.56,
"target": 0.69,
"change": 1.25
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"bbbp": {
"source": 0.92,
"target": 0.94,
"change": 0.02
},
"mutagenici... | 5 | train | seen | Oc1noc(C2CCNCC2)c1Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5431a4165567ccf4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> ONCCCc1c[nH]c2ccc(F)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1 </SMILES> | {"source_smiles": "ONCCCc1c[nH]c2ccc(F)cc12", "properties": {"plogp": {"source": 0.89, "target": 2.69, "change": 1.8}, "qed": {"source": 0.53, "target": 0.66, "change": 0.13}, "drd2": {"source": 0.16, "target": 0.45, "change": 0.29}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | ONCCCc1c[nH]c2ccc(F)cc12 | Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1 | {
"plogp": {
"source": 0.89,
"target": 2.69,
"change": 1.8
},
"qed": {
"source": 0.53,
"target": 0.66,
"change": 0.13
},
"drd2": {
"source": 0.16,
"target": 0.45,
"change": 0.29
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 0 | train | seen | Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:735d3d829347bec6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.12, "change": 3.65}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.41, "change": 0.41}, "bbbp": {"source": 0.44, "target": 0.91, "change": 0.47}, "mutagenicity": {"so... | drd2+plogp+qed | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -2.53,
"target": 1.12,
"change": 3.65
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.41,
"change": 0.41
},
"bbbp": {
"source": 0.44,
"target": 0.91,
"change": 0.47
},
"mutagenicity"... | 4 | train | seen | OC(COc1ccc(F)cc1)CN1CCN(c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:47d7e79398880156 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": -0.16, "target": 1.3, "change": 1.46}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.31, "target": 0.6, "change": 0.29}, "bbbp": {"source": 0.67, "target": 0.62, "change": -0.05}, "mutagenicity":... | drd2+plogp+qed | NC(=O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.3,
"change": 1.46
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.31,
"target": 0.6,
"change": 0.29
},
"bbbp": {
"source": 0.67,
"target": 0.62,
"change": -0.05
},
"mutagenicity... | 5 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:98be637b175438f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> S=C(Nc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.34, "target": 2.96, "change": 1.62}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.48, "change": 0.41}, "bbbp": {"source": 0.86, "target": 0.98, "change": 0.12}, "mutag... | drd2+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1 | S=C(Nc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.34,
"target": 2.96,
"change": 1.62
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.48,
"change": 0.41
},
"bbbp": {
"source": 0.86,
"target": 0.98,
"change": 0.12
},
"mutagenicity... | 1 | train | seen | S=C(Nc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:104ad40002b472b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Br)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -26.32, "change": 1.94}, "qed": {"source": 0.36, "target": 0.55, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.82, "target": 0.86, "change"... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Br)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -26.32,
"change": 1.94
},
"qed": {
"source": 0.36,
"target": 0.55,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.82,
"target": 0.86,
"change": 0.04
},
"mutagen... | 0 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(Br)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:b4b8293e2d99ab87 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.68, "target": 1.98, "change": 1.3}, "qed": {"source": 0.67, "target": 0.8, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.58, "change": 0.48}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mut... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.68,
"target": 1.98,
"change": 1.3
},
"qed": {
"source": 0.67,
"target": 0.8,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.58,
"change": 0.48
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity":... | 4 | train | seen | CCC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4300eaf9b3d47f0d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1 </SMILES> | {"source_smiles": "COc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1", "properties": {"plogp": {"source": -14.96, "target": 2.56, "change": 17.52}, "qed": {"source": 0.49, "target": 0.72, "change": 0.23}, "drd2": {"source": 0.19, "target": 0.68, "change": 0.49}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.0... | drd2+plogp+qed | COc1ccccc1CN1CCC(CCC(=O)c2cc3c4c(ccn4C(=O)CC3)c2)CC1 | COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1 | {
"plogp": {
"source": -14.96,
"target": 2.56,
"change": 17.52
},
"qed": {
"source": 0.49,
"target": 0.72,
"change": 0.23
},
"drd2": {
"source": 0.19,
"target": 0.68,
"change": 0.49
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutageni... | 4 | train | seen | COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1 | drd2+plogp+qed |
mumoinstruct:train:588b2b2aeca02398 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1", "properties": {"plogp": {"source": 1.64, "target": 2.65, "change": 1.01}, "qed": {"source": 0.53, "target": 0.65, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.78, "change": 0.75}, "bbbp": {"source": 0.87, "target": 0.97, "change": 0... | drd2+plogp+qed | CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1 | CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1 | {
"plogp": {
"source": 1.64,
"target": 2.65,
"change": 1.01
},
"qed": {
"source": 0.53,
"target": 0.65,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.78,
"change": 0.75
},
"bbbp": {
"source": 0.87,
"target": 0.97,
"change": 0.1
},
"mutagenicity... | 1 | train | seen | CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:b4719e5f55885a7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 </SMILES> | {"source_smiles": "COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1", "properties": {"plogp": {"source": 0.53, "target": 1.63, "change": 1.1}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.43, "target": 0.64, "change": 0.21}, "bbbp": {"source": 0.89, "target": 0.93, "c... | drd2+plogp+qed | COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 | Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 | {
"plogp": {
"source": 0.53,
"target": 1.63,
"change": 1.1
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.43,
"target": 0.64,
"change": 0.21
},
"bbbp": {
"source": 0.89,
"target": 0.93,
"change": 0.04
},
"mutagenicity... | 5 | train | seen | Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1 | drd2+plogp+qed |
mumoinstruct:train:b5cbde39d962576a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.22, "change": 7.2}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.23, "target": 0.73, "change": 0.5}, "bbbp": {"source": 0.89, "target": 0.93, "change": ... | drd2+plogp+qed | CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 | COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | {
"plogp": {
"source": -8.42,
"target": -1.22,
"change": 7.2
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.23,
"target": 0.73,
"change": 0.5
},
"bbbp": {
"source": 0.89,
"target": 0.93,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | COc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | drd2+plogp+qed |
mumoinstruct:train:b250c23ca9702d92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(C(OCCN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(C(OCCN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -5.2, "target": 2.44, "change": 7.64}, "qed": {"source": 0.47, "target": 0.69, "change": 0.22}, "drd2": {"source": 0.18, "target": 0.9, "change": 0.72}, "bbbp": {"source": 0.98, "target": 0.98, "change": ... | drd2+plogp+qed | Fc1ccc(C(OCCN2CCN(CC34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2)cc1 | CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -5.2,
"target": 2.44,
"change": 7.64
},
"qed": {
"source": 0.47,
"target": 0.69,
"change": 0.22
},
"drd2": {
"source": 0.18,
"target": 0.9,
"change": 0.72
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 2 | train | seen | CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:84ee5e08a68b9b4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCN(C)C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.23, "change": 6.51}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.93, "change": 0.84}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCN(C)C | {
"plogp": {
"source": -6.74,
"target": -0.23,
"change": 6.51
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.93,
"change": 0.84
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenic... | 4 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCCN(C)C | drd2+plogp+qed |
mumoinstruct:train:715fced175ae6e86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -26.05, "change": 3.13}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -26.05,
"change": 3.13
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.98,
"change": 0.68
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:ee3a91f29c1e8ff1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 </SMILES> | {"source_smiles": "CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1", "properties": {"plogp": {"source": 0.96, "target": 2.24, "change": 1.28}, "qed": {"source": 0.63, "target": 0.85, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.81, "change": 0.78}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "muta... | drd2+plogp+qed | CCNS(=O)(=O)c1ccc(OC)c(C(=O)NCCN(C)Cc2ccccc2)c1 | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | {
"plogp": {
"source": 0.96,
"target": 2.24,
"change": 1.28
},
"qed": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.81,
"change": 0.78
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:e3c6e18b46093007 | 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> CN(C)CCc1ccc2[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": -19.1, "change": 1.39}, "qed": {"source": 0.21, "target": 0.51, "change": 0.3}, "drd2": {"source": 0.49, "target": 0.79, "change": 0.3}, "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 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.1,
"change": 1.39
},
"qed": {
"source": 0.21,
"target": 0.51,
"change": 0.3
},
"drd2": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.94,
"change": 0.2
},
"mutagenicit... | 0 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:c241273dac5f5560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1ccc2c3c1OC1CC=CC4C(C2)N(C)CCC314 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -27.87, "target": -26.73, "change": 1.14}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02},... | drd2+plogp+qed | COc1ccc2c3c1OC1C(OS(=O)(=O)O)C=CC4C(C2)N(C)CCC341 | COc1ccc2c3c1OC1CC=CC4C(C2)N(C)CCC314 | {
"plogp": {
"source": -27.87,
"target": -26.73,
"change": 1.14
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenici... | 0 | train | seen | COc1ccc2c3c1OC1CC=CC4C(C2)N(C)CCC314 | drd2+plogp+qed |
mumoinstruct:train:5f6b99675b8bbb3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CN1C(=O)C2(CCN(c3ccc4c5c(cccc35)CC4)CC2)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> COC(=O)CN1C(=O)C2(CCN(C3CCc4ccccc4C3)CC2)c2ccccc21 </SMILES> | {"source_smiles": "COC(=O)CN1C(=O)C2(CCN(c3ccc4c5c(cccc35)CC4)CC2)c2ccccc21", "properties": {"plogp": {"source": -16.25, "target": 0.2, "change": 16.45}, "qed": {"source": 0.59, "target": 0.74, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0... | drd2+plogp+qed | COC(=O)CN1C(=O)C2(CCN(c3ccc4c5c(cccc35)CC4)CC2)c2ccccc21 | COC(=O)CN1C(=O)C2(CCN(C3CCc4ccccc4C3)CC2)c2ccccc21 | {
"plogp": {
"source": -16.25,
"target": 0.2,
"change": 16.45
},
"qed": {
"source": 0.59,
"target": 0.74,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity... | 0 | train | seen | COC(=O)CN1C(=O)C2(CCN(C3CCc4ccccc4C3)CC2)c2ccccc21 | 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> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.36, "change": 1.24}, "qed": {"source": 0.34, "target": 0.72, "change": 0.38}, "drd2": {"source": 0.06, "target": 0.32, "change": 0.26}, "bbbp": {"source": 0.52, "target": 0.9, "chan... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.36,
"change": 1.24
},
"qed": {
"source": 0.34,
"target": 0.72,
"change": 0.38
},
"drd2": {
"source": 0.06,
"target": 0.32,
"change": 0.26
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenic... | 5 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:563e4713f55e4563 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COC12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(O)c13 </SMILES> | {"source_smiles": "O=C1CCC2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1", "properties": {"plogp": {"source": -6.96, "target": -1.48, "change": 5.48}, "qed": {"source": 0.62, "target": 0.92, "change": 0.3}, "drd2": {"source": 0.25, "target": 0.6, "change": 0.35}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | O=C1CCC2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1 | COC12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(O)c13 | {
"plogp": {
"source": -6.96,
"target": -1.48,
"change": 5.48
},
"qed": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"drd2": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 4 | train | seen | COC12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(O)c13 | drd2+plogp+qed |
mumoinstruct:train:1a73cc5e74c214ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.03, "change": 7.39}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.25, "target": 0.81, "change": 0.56}, "bbbp": {"source": 0.9, "target": 0.95, "change":... | drd2+plogp+qed | CN1CCC23Cc4nc5cc([N+](=O)[O-])ccc5cc4CC2(O)C1Cc1ccc(O)cc13 | Cc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | {
"plogp": {
"source": -8.42,
"target": -1.03,
"change": 7.39
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.25,
"target": 0.81,
"change": 0.56
},
"bbbp": {
"source": 0.9,
"target": 0.95,
"change": 0.05
},
"mutagenici... | 4 | train | seen | Cc1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | drd2+plogp+qed |
mumoinstruct:train:a413c4a965d04e7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ncccc3O)CC2)C1 </SMILES> | {"source_smiles": "[N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": -0.01, "target": 1.26, "change": 1.27}, "qed": {"source": 0.29, "target": 0.47, "change": 0.18}, "drd2": {"source": 0.23, "target": 0.46, "change": 0.23}, "bbbp": {"source": 0.8, "target": 0.85, "c... | drd2+plogp+qed | [N-]=[N+]=NCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ncccc3O)CC2)C1 | {
"plogp": {
"source": -0.01,
"target": 1.26,
"change": 1.27
},
"qed": {
"source": 0.29,
"target": 0.47,
"change": 0.18
},
"drd2": {
"source": 0.23,
"target": 0.46,
"change": 0.23
},
"bbbp": {
"source": 0.8,
"target": 0.85,
"change": 0.05
},
"mutagenicit... | 5 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ncccc3O)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:f9a88317f297d60b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCO)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... | <SMILES> Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 </SMILES> | {"source_smiles": "O=C(NCCO)NCCNCC(O)COc1ccc(O)cc1", "properties": {"plogp": {"source": -1.71, "target": 0.43, "change": 2.14}, "qed": {"source": 0.31, "target": 0.56, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.33, "target": 0.1, "change": -0.23}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(NCCO)NCCNCC(O)COc1ccc(O)cc1 | Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 | {
"plogp": {
"source": -1.71,
"target": 0.43,
"change": 2.14
},
"qed": {
"source": 0.31,
"target": 0.56,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.33,
"target": 0.1,
"change": -0.23
},
"mutagenici... | 0 | train | seen | Oc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:966fcd73532b0c8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penali... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1", "properties": {"plogp": {"source": 0.2, "target": 1.44, "change": 1.24}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.37, "t... | drd2+plogp+qed | CCNC(=O)N1CCN(C(=O)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.2,
"target": 1.44,
"change": 1.24
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.37,
"target": 0.78,
"change": 0.41
},
"mutagenicity... | 4 | train | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | drd2+plogp+qed |
mumoinstruct:train:411c41e30022a4a6 | 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)C3Oc4cccc5c4C31CCN(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": -18.7, "change": 9.29}, "qed": {"source": 0.29, "target": 0.69, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"sourc... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -18.7,
"change": 9.29
},
"qed": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenic... | 1 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4cccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:dc3545cc44b4eedd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.22, "target": 0.37, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.31, "tar... | drd2+plogp+qed | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNC(CO)c5ccccc5)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.22,
"target": 0.37,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.31,
"target": 0.79,
"change": 0.48
},
"mutagenicity":... | 5 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | drd2+plogp+qed |
mumoinstruct:train:b29969a1a4be84d0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.21, "change": 1.27}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0.18, "target": 0.28, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.21,
"change": 1.27
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.18,
"target": 0.28,
"change": 0.1
},
"mutagenicity... | 2 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:01c86ed50c9ccfa6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1", "properties": {"plogp": {"source": -20.89, "target": -0.07, "change": 20.82}, "qed": {"source": 0.43, "target": 0.67, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.35, "target": 0.58, "ch... | drd2+plogp+qed | COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -20.89,
"target": -0.07,
"change": 20.82
},
"qed": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"mutagen... | 0 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | drd2+plogp+qed |
mumoinstruct:train:ed4bdbb8423949f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1", "properties": {"plogp": {"source": -3.09, "target": -1.59, "change": 1.5}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.91, "target": 0.97, "change": 0... | drd2+plogp+qed | CS(=O)(=O)N1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.09,
"target": -1.59,
"change": 1.5
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.91,
"target": 0.97,
"change": 0.06
},
"mutagenicit... | 5 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:411aeb4d2836cf47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.85, "target": 2.9, "change": 1.05}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.77, "change": 0.76}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01}, "mutage... | drd2+plogp+qed | O=C(Cc1ccccc1[N+](=O)[O-])NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.85,
"target": 2.9,
"change": 1.05
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.77,
"change": 0.76
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccc(Cl)cc1Cl)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0ec2f124c39f7f40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.09, "target": 1.51, "change": 1.6}, "qed": {"source": 0.7, "target": 0.87, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.86, "target": 0.96, "change": 0.1}, "mutagenicity": ... | drd2+plogp+qed | COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.09,
"target": 1.51,
"change": 1.6
},
"qed": {
"source": 0.7,
"target": 0.87,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.86,
"target": 0.96,
"change": 0.1
},
"mutagenicity":... | 1 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:f3e3d0564a98c742 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.83, "target": -0.83, "change": 1.0}, "qed": {"source": 0.43, "target": 0.61, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.41, "change": 0.34}, "bbbp": {"source": 0.9, "target": 0.98, "change": ... | drd2+plogp+qed | O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.83,
"target": -0.83,
"change": 1
},
"qed": {
"source": 0.43,
"target": 0.61,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.41,
"change": 0.34
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicity"... | 0 | train | seen | CC(C)(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)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)c1c[nH]c(=O)c2c(F)cccc12 </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": 0.95, "change": 1.14}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.88, "change": 0.49}, "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)c1c[nH]c(=O)c2c(F)cccc12 | {
"plogp": {
"source": -0.19,
"target": 0.95,
"change": 1.14
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.88,
"change": 0.49
},
"bbbp": {
"source": 0.26,
"target": 0.64,
"change": 0.38
},
"mutagenici... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | drd2+plogp+qed |
mumoinstruct:train:cea143a7b525950f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2c(c1)C1CN(C)CCC1N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 </SMILES> | {"source_smiles": "Cc1ccc2c(c1)C1CN(C)CCC1N2", "properties": {"plogp": {"source": -0.15, "target": 1.36, "change": 1.51}, "qed": {"source": 0.69, "target": 0.9, "change": 0.21}, "drd2": {"source": 0.26, "target": 0.81, "change": 0.55}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | Cc1ccc2c(c1)C1CN(C)CCC1N2 | Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 | {
"plogp": {
"source": -0.15,
"target": 1.36,
"change": 1.51
},
"qed": {
"source": 0.69,
"target": 0.9,
"change": 0.21
},
"drd2": {
"source": 0.26,
"target": 0.81,
"change": 0.55
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 0 | train | seen | Cc1ccc2c(c1)C1CN(Cc3ccccc3)CCC1N2 | drd2+plogp+qed |
mumoinstruct:train:853f6ea7666c9394 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2nc(NCCS(=O)(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN1CCN(c2nc(NCCc3ccccc3)c3cc(Cl)ccc3n2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2nc(NCCS(=O)(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1", "properties": {"plogp": {"source": 1.14, "target": 2.18, "change": 1.04}, "qed": {"source": 0.56, "target": 0.73, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.91, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CN1CCN(c2nc(NCCS(=O)(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1 | CN1CCN(c2nc(NCCc3ccccc3)c3cc(Cl)ccc3n2)CC1 | {
"plogp": {
"source": 1.14,
"target": 2.18,
"change": 1.04
},
"qed": {
"source": 0.56,
"target": 0.73,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.91,
"target": 0.99,
"change": 0.08
},
"mutagenicit... | 1 | train | seen | CN1CCN(c2nc(NCCc3ccccc3)c3cc(Cl)ccc3n2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a271e08ba78a4182 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> CC(C)(C)C12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 </SMILES> | {"source_smiles": "c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1", "properties": {"plogp": {"source": -5.63, "target": 1.0, "change": 6.63}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.15, "target": 0.37, "change": 0.22}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenici... | drd2+plogp+qed | c1ccc(CCN2CCC3(c4ccccc4)CC2Cc2ccccc23)cc1 | CC(C)(C)C12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 | {
"plogp": {
"source": -5.63,
"target": 1,
"change": 6.63
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0.15,
"target": 0.37,
"change": 0.22
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": {... | 4 | train | seen | CC(C)(C)C12CCN(CCc3ccccc3)C(Cc3ccccc31)C2 | drd2+plogp+qed |
mumoinstruct:train:6c6a9a5bb1ce6a8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN=C(S)N1CCN(Cc2cccc(OC)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "COCCN=C(S)N1CCN(Cc2cccc(OC)c2)CC1", "properties": {"plogp": {"source": 0.43, "target": 2.11, "change": 1.68}, "qed": {"source": 0.37, "target": 0.48, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.91, "target": 0.86, "change": -0.05}, "mutagenicity": {"... | drd2+plogp+qed | COCCN=C(S)N1CCN(Cc2cccc(OC)c2)CC1 | COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": 0.43,
"target": 2.11,
"change": 1.68
},
"qed": {
"source": 0.37,
"target": 0.48,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.91,
"target": 0.86,
"change": -0.05
},
"mutagenicity"... | 0 | train | seen | COc1cccc(CN2CCN(C(S)=NCc3ccc(Cl)cc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:4be2eea72dd1b143 | 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(CCN3C)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5", "properties": {"plogp": {"source": -22.44, "target": -21.16, "change": 1.28}, "qed": {"source": 0.38, "target": 0.7, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.91, "change... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | {
"plogp": {
"source": -22.44,
"target": -21.16,
"change": 1.28
},
"qed": {
"source": 0.38,
"target": 0.7,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"mutageni... | 0 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3C)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3f192bb44604551a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -23.8, "target": -10.32, "change": 13.48}, "qed": {"source": 0.2, "target": 0.84, "change": 0.64}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.54, "target... | drd2+plogp+qed | Clc1ccc2c(N3CCCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -23.8,
"target": -10.32,
"change": 13.48
},
"qed": {
"source": 0.2,
"target": 0.84,
"change": 0.64
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.54,
"target": 0.93,
"change": 0.39
},
"mutageni... | 1 | train | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | 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(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.96, "change": 1.76}, "qed": {"source": 0.42, "target": 0.92, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.96,
"change": 1.76
},
"qed": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 5 | train | seen | O=C(Cc1ccsc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d1e98617f2684f43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1", "properties": {"plogp": {"source": -0.86, "target": 0.44, "change": 1.3}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.66, "change": 0.58}, "bbbp": {"source": 0.67, "target": 0.76, "change"... | drd2+plogp+qed | O=c1n(-c2ccccc2)cnn1CCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | {
"plogp": {
"source": -0.86,
"target": 0.44,
"change": 1.3
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.66,
"change": 0.58
},
"bbbp": {
"source": 0.67,
"target": 0.76,
"change": 0.09
},
"mutagenicit... | 5 | train | seen | Cc1ccccc1OCCCN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:897764b8cf23e479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 0.95, "change": 1.18}, "qed": {"source": 0.32, "target": 0.66, "change": 0.34}, "drd2": {"source": 0.13, "target": 0.71, "change": 0.58}, "bbbp": {"source": 0.25, "target": 0.41, "change": 0.16}, "mutageni... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.23,
"target": 0.95,
"change": 1.18
},
"qed": {
"source": 0.32,
"target": 0.66,
"change": 0.34
},
"drd2": {
"source": 0.13,
"target": 0.71,
"change": 0.58
},
"bbbp": {
"source": 0.25,
"target": 0.41,
"change": 0.16
},
"mutagenici... | 5 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:8b764ff06b4c8c3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1ccccc1OCCNCC(O)COc1ccccc1 </SMILES> | {"source_smiles": "COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12", "properties": {"plogp": {"source": -0.4, "target": 0.92, "change": 1.32}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.12, "target": 0.46, "change": 0.34}, "bbbp": {"source": 0.44, "target": 0.65, "change": 0.21}, "mutagenicity"... | drd2+plogp+qed | COc1ccccc1OCCNCC(O)COc1cccc2[nH]nnc12 | COc1ccccc1OCCNCC(O)COc1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 0.92,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0.12,
"target": 0.46,
"change": 0.34
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | COc1ccccc1OCCNCC(O)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:17a56c3cfd885517 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.69, "change": 1.3}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.95, "change": 0.78}, "bbbp": {"source": 0.51, "target":... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.69,
"change": 1.3
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.95,
"change": 0.78
},
"bbbp": {
"source": 0.51,
"target": 0.89,
"change": 0.38
},
"mutagenicity... | 2 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9d00fdc55624303a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O", "properties": {"plogp": {"source": -2.27, "target": -0.6, "change": 1.67}, "qed": {"source": 0.39, "target": 0.78, "change": 0.39}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.12, "target": 0.69, "change": 0... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CO)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -2.27,
"target": -0.6,
"change": 1.67
},
"qed": {
"source": 0.39,
"target": 0.78,
"change": 0.39
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"mutagenici... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | drd2+plogp+qed |
mumoinstruct:train:062ff8e4e6fd2a45 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(Cc2c[nH]cn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 </SMILES> | {"source_smiles": "CN1CCC(Cc2c[nH]cn2)CC1", "properties": {"plogp": {"source": -0.16, "target": 1.5, "change": 1.66}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CCC(Cc2c[nH]cn2)CC1 | c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 | {
"plogp": {
"source": -0.16,
"target": 1.5,
"change": 1.66
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicit... | 1 | train | seen | c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9da830fe87470bea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2", "properties": {"plogp": {"source": -6.46, "target": 2.56, "change": 9.02}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.8... | drd2+plogp+qed | CC(=O)NC12CC3CC(CC(CS(=O)(=O)NC(=O)c4ccc(N5CCN(Cc6ccccc6-c6ccc(Cl)cc6)CC5)cc4)(C3)C1)C2 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.46,
"target": 2.56,
"change": 9.02
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.81,
"target": 0.83,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:0b7216c82bf76c4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1 </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.64, "target": 2.76, "change": 1.12}, "qed": {"source": 0.6, "target": 0.88, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.85, "change": 0.85}, "bbbp": {"source": 0.9, "target": 0.99, "change": ... | drd2+plogp+qed | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1 | {
"plogp": {
"source": 1.64,
"target": 2.76,
"change": 1.12
},
"qed": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.85,
"change": 0.85
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenicity": {... | 2 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1 | drd2+plogp+qed |
mumoinstruct:train:567f31e1fae33c34 | 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]c5ccccc5c4CC4(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": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.6, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:99991fe354f1eaf8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2ccccc2CCl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2ccccc2Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2ccccc2CCl)CC1", "properties": {"plogp": {"source": 1.45, "target": 2.46, "change": 1.01}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.29, "target": 0.74, "change": 0.45}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CC=C(c2ccccc2CCl)CC1 | CN1CC=C(c2ccccc2Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.45,
"target": 2.46,
"change": 1.01
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.29,
"target": 0.74,
"change": 0.45
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 4 | train | seen | CN1CC=C(c2ccccc2Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:81bdd7beaba61809 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.64, "target": 0.28, "change": 1.92}, "qed": {"source": 0.57, "target": 0.71, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.5, "target": 0.68, "change": ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4nc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.64,
"target": 0.28,
"change": 1.92
},
"qed": {
"source": 0.57,
"target": 0.71,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:6af0d70ffb1a45bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.41, "target": 1.79, "change": 1.38}, "qed": {"source": 0.62, "target": 0.83, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.89, "target": 0.94, "change": 0.05}, "muta... | drd2+plogp+qed | COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.41,
"target": 1.79,
"change": 1.38
},
"qed": {
"source": 0.62,
"target": 0.83,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicit... | 1 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:392e8a779bfccf1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.03, "change": 4.68}, "qed": {"source": 0.45, "target": 0.58, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.59, "target": 0.71, "change": 0... | drd2+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -4.65,
"target": 0.03,
"change": 4.68
},
"qed": {
"source": 0.45,
"target": 0.58,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.59,
"target": 0.71,
"change": 0.12
},
"mutagenici... | 5 | train | seen | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:1b332d7f57631492 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4[N+](=O)[O-])CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4Cl)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4[N+](=O)[O-])CC3)c2c1", "properties": {"plogp": {"source": 0.93, "target": 1.95, "change": 1.02}, "qed": {"source": 0.26, "target": 0.38, "change": 0.12}, "drd2": {"source": 0.47, "target": 0.85, "change": 0.38}, "bbbp": {"source": 0.68, "target": 0.82, "change"... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NCCOc4ccc(F)cc4[N+](=O)[O-])CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4Cl)CC3)c2c1 | {
"plogp": {
"source": 0.93,
"target": 1.95,
"change": 1.02
},
"qed": {
"source": 0.26,
"target": 0.38,
"change": 0.12
},
"drd2": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"bbbp": {
"source": 0.68,
"target": 0.82,
"change": 0.14
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCCOc4cccc(C(F)(F)F)c4Cl)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:b38adda18857cc6c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 2.53, "target": 3.53, "change": 1.0}, "qed": {"source": 0.32, "target": 0.43, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"source": 0.81, "target": 0.92, "chang... | drd2+plogp+qed | Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.53,
"target": 3.53,
"change": 1
},
"qed": {
"source": 0.32,
"target": 0.43,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"mutagenicity":... | 4 | train | seen | Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f13b11137866b8d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.15, "target": 1.33, "change": 1.18}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.28, "target": 0.81, "change": 0.53}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.33,
"change": 1.18
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.28,
"target": 0.81,
"change": 0.53
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 4 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ad150a07cba9801b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1", "properties": {"plogp": {"source": 1.87, "target": 3.03, "change": 1.16}, "qed": {"source": 0.4, "target": 0.64, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.52, "change": 0.52}, "bbbp": {"source": 0.86, "target": 0.95, "change": 0.09}, "mutageni... | drd2+plogp+qed | CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 1.87,
"target": 3.03,
"change": 1.16
},
"qed": {
"source": 0.4,
"target": 0.64,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.52,
"change": 0.52
},
"bbbp": {
"source": 0.86,
"target": 0.95,
"change": 0.09
},
"mutagenicity": ... | 2 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e79988fa0b137e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.16, "change": 1.22}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.44, "change": 0.41}, "bbbp": {"source": 0.18, "target": 0.33, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.16,
"change": 1.22
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.44,
"change": 0.41
},
"bbbp": {
"source": 0.18,
"target": 0.33,
"change": 0.15
},
"mutagenicit... | 0 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4bf19ed914e48df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.41, "change": 1.95}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.83, "target": 0.96, "change": 0.13}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 0.46,
"target": 2.41,
"change": 1.95
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.83,
"target": 0.96,
"change": 0.13
},
"mutagenicit... | 1 | train | seen | Cc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b60abc6f790c9f56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.18, "target": -0.09, "change": 1.09}, "qed": {"source": 0.57, "target": 0.8, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.78, "target": 0.8, "change": 0.02}, ... | drd2+plogp+qed | CCc1ncnc(N2CCC3(CC2)CC(=O)NC(=O)C3)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.18,
"target": -0.09,
"change": 1.09
},
"qed": {
"source": 0.57,
"target": 0.8,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.78,
"target": 0.8,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(N2CCC3(CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:8065f7509b4fe1f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.97, "target": 1.08, "change": 2.05}, "qed": {"source": 0.29, "target": 0.51, "change": 0.22}, "drd2": {"source": 0.3, "target": 0.73, "change": 0.43}, "bbbp": {"source": 0.89, "target": 0.95,... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | CCC1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.97,
"target": 1.08,
"change": 2.05
},
"qed": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"drd2": {
"source": 0.3,
"target": 0.73,
"change": 0.43
},
"bbbp": {
"source": 0.89,
"target": 0.95,
"change": 0.06
},
"mutagenicit... | 0 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2e5decbc9241c185 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)c1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.49, "target": -1.43, "change": 7.06}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.75, "change": 0.55}, "bbbp": {"source": 0.94, "target": 0.98, "change":... | drd2+plogp+qed | CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 | CN(C)c1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | {
"plogp": {
"source": -8.49,
"target": -1.43,
"change": 7.06
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.75,
"change": 0.55
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenici... | 0 | train | seen | CN(C)c1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | drd2+plogp+qed |
mumoinstruct:train:aa7a3a7c79349763 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C", "properties": {"plogp": {"source": -1.0, "target": 0.32, "change": 1.32}, "qed": {"source": 0.57, "target": 0.9, "change": 0.33}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.22, "target": 0.82, "change": 0.6... | drd2+plogp+qed | COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1C(=O)C(N)Cc1c(C)cc(O)cc1C | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1,
"target": 0.32,
"change": 1.32
},
"qed": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.22,
"target": 0.82,
"change": 0.6
},
"mutagenicity": ... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:3632ed2a3e727ad4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.81, "change": 1.16}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.52, "change": 0.46}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutag... | drd2+plogp+qed | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.35,
"target": 0.81,
"change": 1.16
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.52,
"change": 0.46
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 4 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | drd2+plogp+qed |
mumoinstruct:train:9feba90344424307 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.37, "change": 1.25}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.49, "change": 0.41}, "bbbp": {"source": 0.35, "target": 0.3, "change": -0.05}, "mutag... | drd2+plogp+qed | NC(=O)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.88,
"target": 0.37,
"change": 1.25
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.49,
"change": 0.41
},
"bbbp": {
"source": 0.35,
"target": 0.3,
"change": -0.05
},
"mutagenici... | 5 | train | seen | O=C(O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:63a78f6ebd78a8a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> CN(C)CCc1ccc2[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": -19.1, "change": 5.46}, "qed": {"source": 0.32, "target": 0.51, "change": 0.19}, "drd2": {"source": 0.49, "target": 0.79, "change": 0.3}, "bbbp": {"source": 0.85, "target": ... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.1,
"change": 5.46
},
"qed": {
"source": 0.32,
"target": 0.51,
"change": 0.19
},
"drd2": {
"source": 0.49,
"target": 0.79,
"change": 0.3
},
"bbbp": {
"source": 0.85,
"target": 0.94,
"change": 0.09
},
"mutagenic... | 4 | train | seen | CN(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:5c52833f4f6ea4cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCNCC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCNCC2)cc1", "properties": {"plogp": {"source": 0.88, "target": 2.1, "change": 1.22}, "qed": {"source": 0.76, "target": 0.91, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.54, "change": 0.51}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "mutagenicity": {"source": 0.44,... | drd2+plogp+qed | COc1ccc(N2CCNCC2)cc1 | c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 | {
"plogp": {
"source": 0.88,
"target": 2.1,
"change": 1.22
},
"qed": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.54,
"change": 0.51
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d2bae3aa2e13e048 | 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(CC1CCOCC1)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": 2.78, "change": 7.48}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.97, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(CC1CCOCC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 2.78,
"change": 7.48
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity... | 2 | train | seen | O=C(CC1CCOCC1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:696200d67f196102 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 0.99, "target": 2.3, "change": 1.31}, "qed": {"source": 0.25, "target": 0.92, "change": 0.67}, "drd2": {"source": 0.05, "target": 0.56, "change": 0.51}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31... | drd2+plogp+qed | c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1 | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | {
"plogp": {
"source": 0.99,
"target": 2.3,
"change": 1.31
},
"qed": {
"source": 0.25,
"target": 0.92,
"change": 0.67
},
"drd2": {
"source": 0.05,
"target": 0.56,
"change": 0.51
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicity... | 4 | train | seen | NC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9659eb68d960e9f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2 </SMILES> | {"source_smiles": "CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2", "properties": {"plogp": {"source": 0.36, "target": 1.42, "change": 1.06}, "qed": {"source": 0.42, "target": 0.61, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.78, "target": 0.93, "c... | drd2+plogp+qed | CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2 | CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2 | {
"plogp": {
"source": 0.36,
"target": 1.42,
"change": 1.06
},
"qed": {
"source": 0.42,
"target": 0.61,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.78,
"target": 0.93,
"change": 0.15
},
"mutagenicity... | 4 | train | seen | CC(C)(C)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3ccccc3F)CC1)C(=O)CO2 | drd2+plogp+qed |
mumoinstruct:train:f896641cffe09010 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1", "properties": {"plogp": {"source": 0.11, "target": 1.27, "change": 1.16}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutag... | drd2+plogp+qed | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.27,
"change": 1.16
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenicit... | 5 | train | seen | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bdee1ddaa93c89ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)CN1CCc2c(CNc3nccs3)n[nH]c2C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> c1csc(NCc2n[nH]c3c2CCN(CC2CC2)C3)n1 </SMILES> | {"source_smiles": "CNC(=O)CN1CCc2c(CNc3nccs3)n[nH]c2C1", "properties": {"plogp": {"source": -0.88, "target": 0.26, "change": 1.14}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.08, "target": 0.49, "change": 0.41}, "bbbp": {"source": 0.79, "target": 0.95, "change": 0.16}, "mutagenicity":... | drd2+plogp+qed | CNC(=O)CN1CCc2c(CNc3nccs3)n[nH]c2C1 | c1csc(NCc2n[nH]c3c2CCN(CC2CC2)C3)n1 | {
"plogp": {
"source": -0.88,
"target": 0.26,
"change": 1.14
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.08,
"target": 0.49,
"change": 0.41
},
"bbbp": {
"source": 0.79,
"target": 0.95,
"change": 0.16
},
"mutagenici... | 0 | train | seen | c1csc(NCc2n[nH]c3c2CCN(CC2CC2)C3)n1 | drd2+plogp+qed |
mumoinstruct:train:ec8f18e39a617576 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC=C(c2cccc(F)c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "CN1CC=C(c2cccc(F)c2)CC1", "properties": {"plogp": {"source": 1.32, "target": 2.65, "change": 1.33}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CC=C(c2cccc(F)c2)CC1 | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | {
"plogp": {
"source": 1.32,
"target": 2.65,
"change": 1.33
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity":... | 0 | train | seen | CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:19776ac9da374913 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 </SMILES> | {"source_smiles": "CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1", "properties": {"plogp": {"source": -4.39, "target": -2.35, "change": 2.04}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.65, "target": 0.87, "change": 0.22}, "mutagenicity"... | drd2+plogp+qed | CCC1(CC)CC[NH+](C2CCC([NH3+])C2)CC1 | CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 | {
"plogp": {
"source": -4.39,
"target": -2.35,
"change": 2.04
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenic... | 1 | train | seen | CCC1(CCc2ccc(F)cc2)CC[NH+](C2CCC([NH3+])C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:eefdd4e2e1b12842 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NC(=O)C2(CCC3C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Oc1ccc2c(c1)C13CCNCC1C(C2)N(CC1CC1)CC3 </SMILES> | {"source_smiles": "O=C1NC(=O)C2(CCC3C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1", "properties": {"plogp": {"source": -9.72, "target": -8.56, "change": 1.16}, "qed": {"source": 0.69, "target": 0.88, "change": 0.19}, "drd2": {"source": 0.25, "target": 0.94, "change": 0.69}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01},... | drd2+plogp+qed | O=C1NC(=O)C2(CCC3C4Cc5ccc(O)cc5C3(CCN4CC3CC3)C2)N1 | Oc1ccc2c(c1)C13CCNCC1C(C2)N(CC1CC1)CC3 | {
"plogp": {
"source": -9.72,
"target": -8.56,
"change": 1.16
},
"qed": {
"source": 0.69,
"target": 0.88,
"change": 0.19
},
"drd2": {
"source": 0.25,
"target": 0.94,
"change": 0.69
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenic... | 0 | train | seen | Oc1ccc2c(c1)C13CCNCC1C(C2)N(CC1CC1)CC3 | drd2+plogp+qed |
mumoinstruct:train:37ded4749c977bf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C1CCN(C(C)C(C)O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCC[NH2+]C1CCN(C(C)C(O)c2ccc(C)cc2)CC1 </SMILES> | {"source_smiles": "CCC[NH2+]C1CCN(C(C)C(C)O)CC1", "properties": {"plogp": {"source": -3.34, "target": -1.38, "change": 1.96}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.37, "change": 0.33}, "bbbp": {"source": 0.6, "target": 0.68, "change": 0.08}, "mutagenicity": {"sour... | drd2+plogp+qed | CCC[NH2+]C1CCN(C(C)C(C)O)CC1 | CCC[NH2+]C1CCN(C(C)C(O)c2ccc(C)cc2)CC1 | {
"plogp": {
"source": -3.34,
"target": -1.38,
"change": 1.96
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.37,
"change": 0.33
},
"bbbp": {
"source": 0.6,
"target": 0.68,
"change": 0.08
},
"mutagenici... | 4 | train | seen | CCC[NH2+]C1CCN(C(C)C(O)c2ccc(C)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:04b81a0daf509f40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O", "properties": {"plogp": {"source": -0.47, "target": 0.75, "change": 1.22}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.51, "target": 0.67, "change": 0... | drd2+plogp+qed | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1C(=O)O | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.47,
"target": 0.75,
"change": 1.22
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"mutagenici... | 5 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:b71242ebbc9bef93 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN", "properties": {"plogp": {"source": -1.03, "target": 0.75, "change": 1.78}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.63, "target": 0.67, "change": 0.04}... | drd2+plogp+qed | CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CN | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -1.03,
"target": 0.75,
"change": 1.78
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.63,
"target": 0.67,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:c331cb5c1fd81da4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> N#Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.63, "target": -19.72, "change": 4.91}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.19, "target": 0.47, "change": 0.28}, "bbbp": {"source": 0.86, "target": 0.75... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314 | N#Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 | {
"plogp": {
"source": -24.63,
"target": -19.72,
"change": 4.91
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.19,
"target": 0.47,
"change": 0.28
},
"bbbp": {
"source": 0.86,
"target": 0.75,
"change": -0.11
},
"mutage... | 1 | train | seen | N#Cc1nc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:9b858a79b32c8de2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.1, "target": 0.35, "change": 1.45}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.46, "target": 0.55, "change": 0... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)O)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.1,
"target": 0.35,
"change": 1.45
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.46,
"target": 0.55,
"change": 0.09
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:b9f7897722c2f8ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc([N+](=O)[O-])c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc(Br)c1 </SMILES> | {"source_smiles": "CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc([N+](=O)[O-])c1O", "properties": {"plogp": {"source": 1.05, "target": 2.13, "change": 1.08}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.81, "target": 0.93, "change":... | drd2+plogp+qed | CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc([N+](=O)[O-])c1O | CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc(Br)c1 | {
"plogp": {
"source": 1.05,
"target": 2.13,
"change": 1.08
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"mutagenicit... | 2 | train | seen | CC(C)(Cc1ccc2ccccc2c1)NCC(O)C1CCCN1Cc1cccc(Br)c1 | drd2+plogp+qed |
mumoinstruct:train:1e225d52a352dcf6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1", "properties": {"plogp": {"source": -5.91, "target": 2.25, "change": 8.16}, "qed": {"source": 0.21, "target": 0.83, "change": 0.62}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": 0.56, "targe... | drd2+plogp+qed | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCCN5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1 | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 | {
"plogp": {
"source": -5.91,
"target": 2.25,
"change": 8.16
},
"qed": {
"source": 0.21,
"target": 0.83,
"change": 0.62
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.56,
"target": 0.99,
"change": 0.43
},
"mutagenici... | 1 | train | seen | Fc1ccc(N2CCN(CCOc3ccc4c(c3)CCC4)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:bcfe7efe370603be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -2.33, "change": 1.86}, "qed": {"source": 0.52, "target": 0.73, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.98, "change": 0.52}, "bbbp": {"source": 0.12, "target": 0.78, "change": 0.66}, "mut... | drd2+plogp+qed | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | {
"plogp": {
"source": -4.19,
"target": -2.33,
"change": 1.86
},
"qed": {
"source": 0.52,
"target": 0.73,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.98,
"change": 0.52
},
"bbbp": {
"source": 0.12,
"target": 0.78,
"change": 0.66
},
"mutagenic... | 1 | train | seen | Oc1ccc(C2CN(CC3CC3)CCc3c2cc(O)c(O)c3Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:ee0a2cbbfb44985e | 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> COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.24, "change": 1.48}, "qed": {"source": 0.59, "target": 0.7, "change": 0.11}, "drd2": {"source": 0.27, "target": 0.88, "change": 0.61}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "m... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 | {
"plogp": {
"source": 0.76,
"target": 2.24,
"change": 1.48
},
"qed": {
"source": 0.59,
"target": 0.7,
"change": 0.11
},
"drd2": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity... | 4 | train | seen | COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:19c6fae8c3d0d32d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc(CN2CCOCC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Clc1ccc(CN2CCOCC2)cc1", "properties": {"plogp": {"source": 1.81, "target": 2.89, "change": 1.08}, "qed": {"source": 0.74, "target": 0.85, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"source": 0.2... | drd2+plogp+qed | Clc1ccc(CN2CCOCC2)cc1 | Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.81,
"target": 2.89,
"change": 1.08
},
"qed": {
"source": 0.74,
"target": 0.85,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenicity"... | 1 | train | seen | Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:884225a23f5801d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.24, "change": 1.26}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | drd2+plogp+qed | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.24,
"change": 1.26
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:6555e70a5b5b27a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1", "properties": {"plogp": {"source": -25.79, "target": -10.32, "change": 15.47}, "qed": {"source": 0.37, "target": 0.84, "change": 0.47}, "drd2": {"source": 0.1, "target": 0.47, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0.93, "change": ... | drd2+plogp+qed | Clc1ccc2c(N3CCCNCCN(c4ccnc5cc(Cl)ccc45)CCCNCC3)ccnc2c1 | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | {
"plogp": {
"source": -25.79,
"target": -10.32,
"change": 15.47
},
"qed": {
"source": 0.37,
"target": 0.84,
"change": 0.47
},
"drd2": {
"source": 0.1,
"target": 0.47,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagen... | 1 | train | seen | Clc1ccc2c(N3CCNCCNCC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:7b0b48b45b3eaaa0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pena... | <SMILES> Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -25.74, "change": 2.73}, "qed": {"source": 0.3, "target": 0.57, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.74,
"change": 2.73
},
"qed": {
"source": 0.3,
"target": 0.57,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]cc(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:f4b6f77980f76ec1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.68, "target": 1.84, "change": 1.16}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.61, "change": 0.51}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.02}, "mu... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.68,
"target": 1.84,
"change": 1.16
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.61,
"change": 0.51
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity": ... | 1 | train | seen | COC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:bd1d3db316db1c38 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1C(=O)OC2C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C1C(=O)OC2C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5", "properties": {"plogp": {"source": -21.08, "target": -19.57, "change": 1.51}, "qed": {"source": 0.59, "target": 0.78, "change": 0.19}, "drd2": {"source": 0.15, "target": 0.53, "change": 0.38}, "bbbp": {"source": 0.95, "target": 0.96, "change": 0... | drd2+plogp+qed | C=C1C(=O)OC2C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.08,
"target": -19.57,
"change": 1.51
},
"qed": {
"source": 0.59,
"target": 0.78,
"change": 0.19
},
"drd2": {
"source": 0.15,
"target": 0.53,
"change": 0.38
},
"bbbp": {
"source": 0.95,
"target": 0.96,
"change": 0.01
},
"mutagen... | 2 | train | seen | O=C1C(Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:e2d868d4e8af9fe9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 </SMILES> | {"source_smiles": "NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O", "properties": {"plogp": {"source": -3.6, "target": -2.12, "change": 1.48}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.1, "target": 0.95, "change": 0.85}, "bbbp": {"source": 0.57, "target": 0... | drd2+plogp+qed | NC(=O)CC(NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2)C(N)=O | NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | {
"plogp": {
"source": -3.6,
"target": -2.12,
"change": 1.48
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.1,
"target": 0.95,
"change": 0.85
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicit... | 2 | train | seen | NC(=O)c1cc2c([nH]c1=O)CC13CCN(CC4CC4)C(Cc4ccc(O)cc41)C3C2 | drd2+plogp+qed |
mumoinstruct:train:dda21e4cda1a15ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2", "properties": {"plogp": {"source": -3.01, "target": -1.89, "change": 1.12}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.46, "target": 0.68, "change": 0.22}, "bbbp": {"source": 0.76, "target": 0.98, "change": 0.22}, "... | drd2+plogp+qed | N#CC(Cc1ccc(N2CCN(CCO)CC2)cc1F)NC(=O)C1NC2CCC1C2 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.01,
"target": -1.89,
"change": 1.12
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0.46,
"target": 0.68,
"change": 0.22
},
"bbbp": {
"source": 0.76,
"target": 0.98,
"change": 0.22
},
"mutagenic... | 5 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9cdae327c97c1cec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 </SMILES> | {"source_smiles": "CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.88, "target": 0.2, "change": 1.08}, "qed": {"source": 0.54, "target": 0.67, "change": 0.13}, "drd2": {"source": 0.17, "target": 0.59, "change": 0.42}, "bbbp": {"source": 0.67, "target": 0.94, "change... | drd2+plogp+qed | CC(O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | {
"plogp": {
"source": -0.88,
"target": 0.2,
"change": 1.08
},
"qed": {
"source": 0.54,
"target": 0.67,
"change": 0.13
},
"drd2": {
"source": 0.17,
"target": 0.59,
"change": 0.42
},
"bbbp": {
"source": 0.67,
"target": 0.94,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(Cl)cc54)CC3)nc2N1 | drd2+plogp+qed |
mumoinstruct:train:76b80f7f341309a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(n4)NCCC5)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1", "properties": {"plogp": {"source": -20.06, "target": 0.63, "change": 20.69}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.44, "target": 0.69, "change": 0.25}, "bbbp": {"source": 0.62, "target": 0.69, "change"... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(n4)NCCC5)CC3)c2c1 | {
"plogp": {
"source": -20.06,
"target": 0.63,
"change": 20.69
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"bbbp": {
"source": 0.62,
"target": 0.69,
"change": 0.07
},
"mutagenic... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5c(n4)NCCC5)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:861cb26f02d469d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.12, "change": 9.35}, "qed": {"source": 0.3, "target": 0.4, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.64... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.12,
"change": 9.35
},
"qed": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 0 | train | seen | CCC(=O)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:d063170561c0b85a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1", "properties": {"plogp": {"source": 1.28, "target": 2.54, "change": 1.26}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.7, "chan... | drd2+plogp+qed | COS(=O)(=O)c1ccc(CN2CCN(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.28,
"target": 2.54,
"change": 1.26
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity... | 5 | train | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | drd2+plogp+qed |
mumoinstruct:train:88c923f015ac8865 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O", "properties": {"plogp": {"source": -0.35, "target": 0.9, "change": 1.25}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.55, "change": 0.12},... | drd2+plogp+qed | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.35,
"target": 0.9,
"change": 1.25
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"mutagenicit... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c19ccb43b17f2626 | 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(N3CCC(NN)C3)nc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21", "properties": {"plogp": {"source": -1.5, "target": 1.14, "change": 2.64}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.63, "change": 0.35}, "mutageni... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -1.5,
"target": 1.14,
"change": 2.64
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"mutagenicity": ... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | drd2+plogp+qed |
mumoinstruct:train:f4f64a78a8d7d919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC(C)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": 0.34, "change": 7.08}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.58, "change": 0.49}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC(C)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | {
"plogp": {
"source": -6.74,
"target": 0.34,
"change": 7.08
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.58,
"change": 0.49
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicit... | 5 | train | seen | CC(C)=CCN1CCC2(c3ccccc3)c3cc(O)ccc3CC1C2C | drd2+plogp+qed |
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