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:12a85d8caf39b01f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -21.25, "change": 0.46}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.48, "target": 0.79, "chang... | bbbp+drd2+qed | N=C(N)NCCOCCOCCNC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.71,
"target": -21.25,
"change": 0.46
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.48,
"target": 0.79,
"change": 0.31
},
"mutagen... | 5 | train | seen | C#CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:d1099e509cd6b7c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.34, "target": 3.24, "change": -0.1}, "qed": {"source": 0.32, "target": 0.45, "change": 0.13}, "drd2": {"source": 0.39, "target": 0.72, "change": 0.33}, "bbbp": {"source": 0.6, "target": 0.83, "change"... | bbbp+drd2+qed | CCOC(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.34,
"target": 3.24,
"change": -0.1
},
"qed": {
"source": 0.32,
"target": 0.45,
"change": 0.13
},
"drd2": {
"source": 0.39,
"target": 0.72,
"change": 0.33
},
"bbbp": {
"source": 0.6,
"target": 0.83,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f72d98c9c1fe9557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> Cc1ccc(C)n1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 2.42, "target": 2.85, "change": 0.43}, "qed": {"source": 0.52, "target": 0.7, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 | Cc1ccc(C)n1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 2.42,
"target": 2.85,
"change": 0.43
},
"qed": {
"source": 0.52,
"target": 0.7,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | Cc1ccc(C)n1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:50ddde251e8036ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 </SMILES> | {"source_smiles": "CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc[nH]2)cc1", "properties": {"plogp": {"source": 2.12, "target": 1.45, "change": -0.67}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.6, "target": 0.88, "change": 0.28}, "mutag... | bbbp+drd2+qed | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccc[nH]2)cc1 | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | {
"plogp": {
"source": 2.12,
"target": 1.45,
"change": -0.67
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity": ... | 2 | train | seen | CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(N2CCN(C)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:5c74c9bf4a6b622e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CCN(c3ncccn3)CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CCN(c3ncccn3)CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.15, "target": -0.01, "change": 0.14}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.65, "change": 0.63}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "muta... | bbbp+drd2+qed | CCc1ncnc(N2CCN(c3ncccn3)CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.15,
"target": -0.01,
"change": 0.14
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.65,
"change": 0.63
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenic... | 5 | train | seen | CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:8fe31825ad0da291 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.64, "target": 1.85, "change": 1.21}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.97, "change": 0.96}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.... | bbbp+drd2+qed | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | {
"plogp": {
"source": 0.64,
"target": 1.85,
"change": 1.21
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.97,
"change": 0.96
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:8cab0f2cdc2b3808 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1", "properties": {"plogp": {"source": 2.67, "target": 0.87, "change": -1.8}, "qed": {"source": 0.26, "target": 0.44, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.55, "target": 0.8, "chan... | bbbp+drd2+qed | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ccc2ccccc2c1 | CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | {
"plogp": {
"source": 2.67,
"target": 0.87,
"change": -1.8
},
"qed": {
"source": 0.26,
"target": 0.44,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | CCCN1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7da8873ca103554b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCc1ccc(C#CCCN2CCOCC2)cc1Oc1ccc(SC)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation... | <SMILES> CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 </SMILES> | {"source_smiles": "CNCc1ccc(C#CCCN2CCOCC2)cc1Oc1ccc(SC)cc1", "properties": {"plogp": {"source": 1.87, "target": 1.56, "change": -0.31}, "qed": {"source": 0.57, "target": 0.79, "change": 0.22}, "drd2": {"source": 0.47, "target": 0.84, "change": 0.37}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutagenici... | bbbp+drd2+qed | CNCc1ccc(C#CCCN2CCOCC2)cc1Oc1ccc(SC)cc1 | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 | {
"plogp": {
"source": 1.87,
"target": 1.56,
"change": -0.31
},
"qed": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"drd2": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenici... | 5 | train | seen | CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:3dfbb0776e035303 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repre... | <SMILES> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.81, "change": 1.08}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mu... | bbbp+drd2+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.27,
"target": 0.81,
"change": 1.08
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | bbbp+drd2+qed |
mumoinstruct:train:1db331a7017ebb4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1", "properties": {"plogp": {"source": -0.45, "target": -1.1, "change": -0.65}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.26, "target": 0.88, "change": 0.62}, "bbbp": {"source": 0.5, "target": 0.76, "change": 0.... | bbbp+drd2+qed | CC(C)(C)c1ccc(C(=O)CCCN2CCc3cc(OCc4ccccc4)ccc3C(O)C2)cc1 | O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1 | {
"plogp": {
"source": -0.45,
"target": -1.1,
"change": -0.65
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.26,
"target": 0.88,
"change": 0.62
},
"bbbp": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | O=C(CCCN1CCc2cc(OCc3ccccc3)ccc2C(O)C1)c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:6005d708d23fd744 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.55, "change": -0.58}, "qed": {"source": 0.15, "target": 0.85, "change": 0.7}, "drd2": {"source": 0.04, "target": 0.78, "change": 0.74}, "bbbp": {"source": 0.38, "... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.97,
"target": -20.55,
"change": -0.58
},
"qed": {
"source": 0.15,
"target": 0.85,
"change": 0.7
},
"drd2": {
"source": 0.04,
"target": 0.78,
"change": 0.74
},
"bbbp": {
"source": 0.38,
"target": 0.99,
"change": 0.61
},
"mutagen... | 5 | train | seen | CN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:771f7b6bae61d2dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccccc2CN2C(=O)c3oc(-c4ccc(Cl)cc4)cc3Cc3cc(N4CCNCC4)ccc32)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 </SMILES> | {"source_smiles": "COc1cc(-c2ccccc2CN2C(=O)c3oc(-c4ccc(Cl)cc4)cc3Cc3cc(N4CCNCC4)ccc32)ccn1", "properties": {"plogp": {"source": -0.21, "target": -1.45, "change": -1.24}, "qed": {"source": 0.23, "target": 0.6, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.5, "target": 0.... | bbbp+drd2+qed | COc1cc(-c2ccccc2CN2C(=O)c3oc(-c4ccc(Cl)cc4)cc3Cc3cc(N4CCNCC4)ccc32)ccn1 | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | {
"plogp": {
"source": -0.21,
"target": -1.45,
"change": -1.24
},
"qed": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"mutagenici... | 2 | train | seen | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | bbbp+drd2+qed |
mumoinstruct:train:892baafed00dd347 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.69, "change": 1.03}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.95, "change": 0.57}, "bbbp": {"source": 0.36, "target": 0.66, "ch... | bbbp+drd2+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.69,
"change": 1.03
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.95,
"change": 0.57
},
"bbbp": {
"source": 0.36,
"target": 0.66,
"change": 0.3
},
"mutagenicity... | 4 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d0dd59811fc1aed2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "CC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1", "properties": {"plogp": {"source": 3.7, "target": 2.6, "change": -1.1}, "qed": {"source": 0.26, "target": 0.39, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0.39, "target": 0.93, "cha... | bbbp+drd2+qed | CC(C)(N)c1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1 | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 3.7,
"target": 2.6,
"change": -1.1
},
"qed": {
"source": 0.26,
"target": 0.39,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.39,
"target": 0.93,
"change": 0.54
},
"mutagenicity"... | 0 | train | seen | CN(C)CCN1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:111af2a292de536a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(N)=O", "properties": {"plogp": {"source": 0.69, "target": 0.29, "change": -0.4}, "qed": {"source": 0.29, "target": 0.49, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.48, "target"... | bbbp+drd2+qed | COc1cc(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)ccc1C(N)=O | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": 0.69,
"target": 0.29,
"change": -0.4
},
"qed": {
"source": 0.29,
"target": 0.49,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicity... | 4 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0594e123f9783d0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1", "properties": {"plogp": {"source": 1.17, "target": 1.77, "change": 0.6}, "qed": {"source": 0.44, "target": 0.63, "change": 0.19}, "drd2": {"source": 0.23, "target": 0.61, "change": 0.38}, "bbbp": {"source": 0.73, "target": 0.99, "change": 0... | bbbp+drd2+qed | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1 | {
"plogp": {
"source": 1.17,
"target": 1.77,
"change": 0.6
},
"qed": {
"source": 0.44,
"target": 0.63,
"change": 0.19
},
"drd2": {
"source": 0.23,
"target": 0.61,
"change": 0.38
},
"bbbp": {
"source": 0.73,
"target": 0.99,
"change": 0.26
},
"mutagenicity... | 2 | train | seen | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:d45c6f52c5d07ace | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1", "properties": {"plogp": {"source": 1.23, "target": 0.2, "change": -1.03}, "qed": {"source": 0.46, "target": 0.74, "change": 0.28}, "drd2": {"source": 0.34, "target": 0.69, "change": 0.35}, "bbbp": {"source": 0.59, "target": 0.88, "change... | bbbp+drd2+qed | CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1 | CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(F)c2)CC1 | {
"plogp": {
"source": 1.23,
"target": 0.2,
"change": -1.03
},
"qed": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"drd2": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(F)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:74193677cafbdef3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.64, "change": 1.21}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.39, "target": 0.82, "change": 0.43}, "mutagen... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | {
"plogp": {
"source": 0.43,
"target": 1.64,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity... | 0 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | bbbp+drd2+qed |
mumoinstruct:train:5ca4c71650521083 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCSc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.84, "target": 3.55, "change": -0.29}, "qed": {"source": 0.18, "target": 0.33, "change": 0.15}, "drd2": {"source": 0.09, "target": 0.89, "change": 0.8}, "bbbp": {"source": 0.57, "target": 0.89, "ch... | bbbp+drd2+qed | O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCSc2ccccc2)CC1 | {
"plogp": {
"source": 3.84,
"target": 3.55,
"change": -0.29
},
"qed": {
"source": 0.18,
"target": 0.33,
"change": 0.15
},
"drd2": {
"source": 0.09,
"target": 0.89,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.89,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCSc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ed49132f02dcf371 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1", "properties": {"plogp": {"source": 1.44, "target": 1.68, "change": 0.24}, "qed": {"source": 0.39, "target": 0.55, "change": 0.16}, "drd2": {"source": 0.39, "target": 0.96, "change": 0.57}, "bbbp": {"source": 0.71, "target": 0.92, "change": ... | bbbp+drd2+qed | CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 1.44,
"target": 1.68,
"change": 0.24
},
"qed": {
"source": 0.39,
"target": 0.55,
"change": 0.16
},
"drd2": {
"source": 0.39,
"target": 0.96,
"change": 0.57
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:4effa2c1dec7704b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1", "properties": {"plogp": {"source": 2.43, "target": 1.68, "change": -0.75}, "qed": {"source": 0.51, "target": 0.79, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, ... | bbbp+drd2+qed | O=C(CCN1CCN(c2ccccn2)CC1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 | O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 | {
"plogp": {
"source": 2.43,
"target": 1.68,
"change": -0.75
},
"qed": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | O=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:0b8ccf8e1ec60c12 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1 </SMILES> | {"source_smiles": "COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1", "properties": {"plogp": {"source": 2.39, "target": 1.24, "change": -1.15}, "qed": {"source": 0.54, "target": 0.81, "change": 0.27}, "drd2": {"source": 0.07, "target": 1.0, "change": 0.93}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24... | bbbp+drd2+qed | COc1cc(NC(=O)c2ccccc2)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1 | {
"plogp": {
"source": 2.39,
"target": 1.24,
"change": -1.15
},
"qed": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"drd2": {
"source": 0.07,
"target": 1,
"change": 0.93
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1 | bbbp+drd2+qed |
mumoinstruct:train:e8cca1a3b52c2c75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1", "properties": {"plogp": {"source": 0.7, "target": 2.71, "change": 2.01}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, ... | bbbp+drd2+qed | COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 0.7,
"target": 2.71,
"change": 2.01
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity... | 4 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | bbbp+drd2+qed |
mumoinstruct:train:5d295f5b28557a00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nc1", "properties": {"plogp": {"source": 1.28, "target": 1.45, "change": 0.17}, "qed": {"source": 0.44, "target": 0.62, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.35, "target": 0.92, ... | bbbp+drd2+qed | N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4c[nH]c(=O)c5cc(Cl)c(Cl)n45)ccc3F)CC2)nc1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": 1.28,
"target": 1.45,
"change": 0.17
},
"qed": {
"source": 0.44,
"target": 0.62,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.35,
"target": 0.92,
"change": 0.57
},
"mutagenicit... | 5 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ed8375ad622460c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1", "properties": {"plogp": {"source": 1.4, "target": 2.69, "change": 1.29}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutageni... | bbbp+drd2+qed | CCN1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c34)cc2)CC1 | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.69,
"change": 1.29
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicity":... | 1 | train | seen | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6803eca1321a8394 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your respo... | <SMILES> CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12", "properties": {"plogp": {"source": 1.98, "target": 2.39, "change": 0.41}, "qed": {"source": 0.16, "target": 0.34, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.44, "change": 0.32}, "bbbp": {"source"... | bbbp+drd2+qed | CN(CC(CCN1CCC(c2ccc([S+](C)[O-])cc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | {
"plogp": {
"source": 1.98,
"target": 2.39,
"change": 0.41
},
"qed": {
"source": 0.16,
"target": 0.34,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.44,
"change": 0.32
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | CN(CC(CCN1CCC(N2CCCNC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:19becf3599c8a402 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.68, "target": 1.97, "change": 0.29}, "qed": {"source": 0.24, "target": 0.46, "change": 0.22}, "drd2": {"source": 0.36, "target": 0.94, "change": 0.58}, "bbbp": {"source": 0.47, "target": 0.77, "ch... | bbbp+drd2+qed | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 1.68,
"target": 1.97,
"change": 0.29
},
"qed": {
"source": 0.24,
"target": 0.46,
"change": 0.22
},
"drd2": {
"source": 0.36,
"target": 0.94,
"change": 0.58
},
"bbbp": {
"source": 0.47,
"target": 0.77,
"change": 0.3
},
"mutagenicity... | 1 | train | seen | O=C(CCc1ccc(F)cc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:ae25b4954ea007c0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21", "properties": {"plogp": {"source": 1.45, "target": 1.07, "change": -0.38}, "qed": {"source": 0.56, "target": 0.81, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.62, "target": 0.92, "chang... | bbbp+drd2+qed | CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 | CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | {
"plogp": {
"source": 1.45,
"target": 1.07,
"change": -0.38
},
"qed": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.92,
"change": 0.3
},
"mutagenicity":... | 4 | train | seen | CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:a7d6ffd08bda387c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1sc(C#Cc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Nc1sc(C#Cc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 3.17, "target": 2.83, "change": -0.34}, "qed": {"source": 0.25, "target": 0.56, "change": 0.31}, "drd2": {"source": 0.24, "target": 0.52, "change": 0.28}, "bbbp": {"source": 0.72, "target": 0.92, "chan... | bbbp+drd2+qed | Nc1sc(C#Cc2ccccc2)c(CN2CCN(c3ccc(F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 | Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": 3.17,
"target": 2.83,
"change": -0.34
},
"qed": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"drd2": {
"source": 0.24,
"target": 0.52,
"change": 0.28
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | Cc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:6c68916e6a78ab52 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 </SMILES> | {"source_smiles": "O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1", "properties": {"plogp": {"source": -0.08, "target": -1.45, "change": -1.37}, "qed": {"source": 0.26, "target": 0.6, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.64, "target": 0.91, "... | bbbp+drd2+qed | O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1 | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | {
"plogp": {
"source": -0.08,
"target": -1.45,
"change": -1.37
},
"qed": {
"source": 0.26,
"target": 0.6,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.64,
"target": 0.91,
"change": 0.27
},
"mutagenic... | 1 | train | seen | C=CCN1C(=O)c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc21 | bbbp+drd2+qed |
mumoinstruct:train:712619c83995091d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1", "properties": {"plogp": {"source": 2.39, "target": 1.71, "change": -0.68}, "qed": {"source": 0.43, "target": 0.6, "change": 0.17}, "drd2": {"source": 0.07, "target": 0.3, "change": 0.23}, "bbbp": {"source": 0.32, "target": 0.65, "change": 0.33},... | bbbp+drd2+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(OCc2ccccc2)c1 | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | {
"plogp": {
"source": 2.39,
"target": 1.71,
"change": -0.68
},
"qed": {
"source": 0.43,
"target": 0.6,
"change": 0.17
},
"drd2": {
"source": 0.07,
"target": 0.3,
"change": 0.23
},
"bbbp": {
"source": 0.32,
"target": 0.65,
"change": 0.33
},
"mutagenicity... | 2 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | bbbp+drd2+qed |
mumoinstruct:train:f737d81d8d1f8913 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.95, "target": 1.43, "change": 0.48}, "qed": {"source": 0.43, "target": 0.56, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.96, "change": 0.95}, "bbbp": {"source": 0.57, "target": 0.83, "change": 0.26}, "m... | bbbp+drd2+qed | CC(CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.95,
"target": 1.43,
"change": 0.48
},
"qed": {
"source": 0.43,
"target": 0.56,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.96,
"change": 0.95
},
"bbbp": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"mutagenicit... | 5 | train | seen | CC(CCCN1CCN(C)CC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:1111e5d6831ee73c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)cc21", "properties": {"plogp": {"source": 1.71, "target": 0.56, "change": -1.15}, "qed": {"source": 0.55, "target": 0.76, "change": 0.21}, "drd2": {"source": 0.21, "target": 0.5, "change": 0.29}, "bbbp": {"source": 0.37, "target": 0.6, "change"... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccc(Cl)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | {
"plogp": {
"source": 1.71,
"target": 0.56,
"change": -1.15
},
"qed": {
"source": 0.55,
"target": 0.76,
"change": 0.21
},
"drd2": {
"source": 0.21,
"target": 0.5,
"change": 0.29
},
"bbbp": {
"source": 0.37,
"target": 0.6,
"change": 0.23
},
"mutagenicity... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCN(C)C)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:271258987b775531 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccccc1C(F)(F)F </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.84, "change": 0.19}, "qed": {"source": 0.52, "target": 0.64, "change": 0.12}, "drd2": {"source": 0.31, "target": 0.72, "change": 0.41}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccccc1C(F)(F)F | {
"plogp": {
"source": 1.65,
"target": 1.84,
"change": 0.19
},
"qed": {
"source": 0.52,
"target": 0.64,
"change": 0.12
},
"drd2": {
"source": 0.31,
"target": 0.72,
"change": 0.41
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccccc1C(F)(F)F | bbbp+drd2+qed |
mumoinstruct:train:88cc6fffd91a8bf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.12, "change": 9.23}, "qed": {"source": 0.2, "target": 0.6, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"source": 0.63, "target": 0.99, "... | bbbp+drd2+qed | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.12,
"change": 9.23
},
"qed": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicity"... | 1 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:e17b0e1e7519f03f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)cn1)C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)cn1)C1CC1", "properties": {"plogp": {"source": 2.55, "target": 2.88, "change": 0.33}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.27, "change": 0.2}, "bbbp": {"source": 0.34, "target": 0.93, "chan... | bbbp+drd2+qed | O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCNCC2)cn1)C1CC1 | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 2.55,
"target": 2.88,
"change": 0.33
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.27,
"change": 0.2
},
"bbbp": {
"source": 0.34,
"target": 0.93,
"change": 0.59
},
"mutagenicity... | 0 | train | seen | CN1CCC(CNc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e6bdee6bfc532890 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.59, "target": -27.99, "change": 0.6}, "qed": {"source": 0.29, "target": 0.71, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.77, "change": 0.74}, "bbbp": {"source": 0.6... | bbbp+drd2+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 | {
"plogp": {
"source": -28.59,
"target": -27.99,
"change": 0.6
},
"qed": {
"source": 0.29,
"target": 0.71,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.77,
"change": 0.74
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutageni... | 1 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5 | bbbp+drd2+qed |
mumoinstruct:train:de793baf3cdea545 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.32, "target": 0.9, "change": 1.22}, "qed": {"source": 0.47, "target": 0.59, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.49, "target": 0.83, "chang... | bbbp+drd2+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.32,
"target": 0.9,
"change": 1.22
},
"qed": {
"source": 0.47,
"target": 0.59,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+qed |
mumoinstruct:train:fd1b5cd7c1d1d821 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1", "properties": {"plogp": {"source": 1.23, "target": 1.73, "change": 0.5}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.47, "target": 0.81, "change": 0.34}, "... | bbbp+drd2+qed | CC(CCCn1ccnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.23,
"target": 1.73,
"change": 0.5
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.47,
"target": 0.81,
"change": 0.34
},
"mutagenicity": ... | 2 | train | seen | CC(CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:3b32dac3ccc0e3d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 2.04, "target": 1.88, "change": -0.16}, "qed": {"source": 0.22, "target": 0.51, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.41, "targe... | bbbp+drd2+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1 | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | {
"plogp": {
"source": 2.04,
"target": 1.88,
"change": -0.16
},
"qed": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.41,
"target": 0.89,
"change": 0.48
},
"mutagenici... | 2 | train | seen | CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCNC(C)C4)c3)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:107effb660a5215d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": 1.04, "target": 3.2, "change": 2.16}, "qed": {"source": 0.31, "target": 0.54, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.98, "change": 0.97}, "bbbp": {"source": 0.63, "target": 0.95, "change": 0.32... | bbbp+drd2+qed | COc1ccccc1N1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1 | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.04,
"target": 3.2,
"change": 2.16
},
"qed": {
"source": 0.31,
"target": 0.54,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.98,
"change": 0.97
},
"bbbp": {
"source": 0.63,
"target": 0.95,
"change": 0.32
},
"mutagenicity... | 2 | train | seen | COc1ccccc1N1CCN(CCC(=O)c2ccc(-c3ccccc3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9e98429471263ef0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SM... | <SMILES> COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1", "properties": {"plogp": {"source": 3.0, "target": 2.8, "change": -0.2}, "qed": {"source": 0.22, "target": 0.43, "change": 0.21}, "drd2": {"source": 0.07, "target": 0.39, "change": 0.32}, "bbbp": {"source": 0.57, "target": 0.81, "change": 0.... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(Sc4nccs4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1 | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 3,
"target": 2.8,
"change": -0.2
},
"qed": {
"source": 0.22,
"target": 0.43,
"change": 0.21
},
"drd2": {
"source": 0.07,
"target": 0.39,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"mutagenicity": ... | 1 | train | seen | COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Cl)c2cc1OCCCN1CCOCC1 | bbbp+drd2+qed |
mumoinstruct:train:4251a49d3c4b7362 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2csnn2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2csnn2)n1", "properties": {"plogp": {"source": 2.34, "target": 2.16, "change": -0.18}, "qed": {"source": 0.28, "target": 0.42, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.88, "... | bbbp+drd2+qed | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2csnn2)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | {
"plogp": {
"source": 2.34,
"target": 2.16,
"change": -0.18
},
"qed": {
"source": 0.28,
"target": 0.42,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.88,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | bbbp+drd2+qed |
mumoinstruct:train:8fde5f6221f8d4fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1", "properties": {"plogp": {"source": 1.71, "target": 2.45, "change": 0.74}, "qed": {"source": 0.19, "target": 0.31, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.49, "change": 0.44}, "bbbp": {"source": 0.2, "target": 0.... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 | CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | {
"plogp": {
"source": 1.71,
"target": 2.45,
"change": 0.74
},
"qed": {
"source": 0.19,
"target": 0.31,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.49,
"change": 0.44
},
"bbbp": {
"source": 0.2,
"target": 0.56,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | bbbp+drd2+qed |
mumoinstruct:train:5dc12cebd1562ca3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3cccc(F)c3)CC2C)c(=O)c1=O </SMILES> | {"source_smiles": "CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O", "properties": {"plogp": {"source": 1.12, "target": 0.55, "change": -0.57}, "qed": {"source": 0.27, "target": 0.46, "change": 0.19}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.72, "... | bbbp+drd2+qed | CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O | CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3cccc(F)c3)CC2C)c(=O)c1=O | {
"plogp": {
"source": 1.12,
"target": 0.55,
"change": -0.57
},
"qed": {
"source": 0.27,
"target": 0.46,
"change": 0.19
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3cccc(F)c3)CC2C)c(=O)c1=O | bbbp+drd2+qed |
mumoinstruct:train:0978ac8af755b86d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccsc1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2", "properties": {"plogp": {"source": -0.93, "target": -2.15, "change": -1.22}, "qed": {"source": 0.36, "target": 0.65, "change": 0.29}, "drd2": {"source": 0.09, "target": 0.38, "change": 0.29}, "bbbp": {"source": 0.65, "target": 0.96, "change":... | bbbp+drd2+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OCc3ccccc3)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccsc1)CC2 | {
"plogp": {
"source": -0.93,
"target": -2.15,
"change": -1.22
},
"qed": {
"source": 0.36,
"target": 0.65,
"change": 0.29
},
"drd2": {
"source": 0.09,
"target": 0.38,
"change": 0.29
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutageni... | 4 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccsc1)CC2 | bbbp+drd2+qed |
mumoinstruct:train:f48c7d8d33d63ef8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CN1CCCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 </SMILES> | {"source_smiles": "C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1", "properties": {"plogp": {"source": -2.78, "target": -1.89, "change": 0.89}, "qed": {"source": 0.42, "target": 0.69, "change": 0.27}, "drd2": {"source": 0.03, "target": 0.75, "change": 0.72}, "bbbp": {"source": 0.77, "target": 0.99, "change": 0.22}, ... | bbbp+drd2+qed | C[N+]1([O-])CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | CN1CCCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | {
"plogp": {
"source": -2.78,
"target": -1.89,
"change": 0.89
},
"qed": {
"source": 0.42,
"target": 0.69,
"change": 0.27
},
"drd2": {
"source": 0.03,
"target": 0.75,
"change": 0.72
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenic... | 4 | train | seen | CN1CCCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:dc0b6e761b28d9f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.95, "change": 1.24}, "qed": {"source": 0.59, "target": 0.9, "change": 0.31}, "drd2": {"source": 0.04, "target": 0.74, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mut... | bbbp+drd2+qed | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.95,
"change": 1.24
},
"qed": {
"source": 0.59,
"target": 0.9,
"change": 0.31
},
"drd2": {
"source": 0.04,
"target": 0.74,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicit... | 0 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:425a14060b004ff1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.18, "target": -1.99, "change": -0.81}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.41, "target": 0.99, "change... | bbbp+drd2+qed | O=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | O=CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.18,
"target": -1.99,
"change": -0.81
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.41,
"target": 0.99,
"change": 0.58
},
"mutagenic... | 1 | train | seen | O=CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:032901a635574700 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCN(c2ccc(N=Cc3ccc(Br)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(CN1CCN(c2ccc(N=Cc3ccc(Br)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": 1.52, "target": 0.68, "change": -0.84}, "qed": {"source": 0.3, "target": 0.56, "change": 0.26}, "drd2": {"source": 0.14, "target": 0.52, "change": 0.38}, "bbbp": {"source": 0.62, "target": 0.85, "chang... | bbbp+drd2+qed | OC(CN1CCN(c2ccc(N=Cc3ccc(Br)cc3)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": 1.52,
"target": 0.68,
"change": -0.84
},
"qed": {
"source": 0.3,
"target": 0.56,
"change": 0.26
},
"drd2": {
"source": 0.14,
"target": 0.52,
"change": 0.38
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenicit... | 5 | train | seen | OC(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+qed |
mumoinstruct:train:92dc9ea55bb7deec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(-c6ccccc6)cc5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(-c6ccccc6)cc5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 2.47, "target": 1.77, "change": -0.7}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.35, "target": 0.65, "change": 0.3}, "bbbp": {"source": 0.67, "target": 0.91, "c... | bbbp+drd2+qed | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(-c6ccccc6)cc5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 2.47,
"target": 1.77,
"change": -0.7
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(Br)ccc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:3ebd69a80b53d6e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1", "properties": {"plogp": {"source": 2.53, "target": 2.87, "change": 0.34}, "qed": {"source": 0.19, "target": 0.35, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.5, "change": 0.47}, "bbbp": {"source": 0.28, "target": 0.64,... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccco3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 2.53,
"target": 2.87,
"change": 0.34
},
"qed": {
"source": 0.19,
"target": 0.35,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.5,
"change": 0.47
},
"bbbp": {
"source": 0.28,
"target": 0.64,
"change": 0.36
},
"mutagenicity... | 1 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:7128f482068520ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)n(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "Cc1cc(C)n(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1", "properties": {"plogp": {"source": 2.21, "target": 1.85, "change": -0.36}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.47, "change": 0.46}, "bbbp": {"source": 0.64, "target": 0.97, "change": 0.33... | bbbp+drd2+qed | Cc1cc(C)n(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1 | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 2.21,
"target": 1.85,
"change": -0.36
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.47,
"change": 0.46
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutagenici... | 2 | train | seen | CN1CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:731b1c9514871970 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCN(CC(O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cc23)CC1 </SMILES> | {"source_smiles": "OC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12", "properties": {"plogp": {"source": 3.35, "target": 2.3, "change": -1.05}, "qed": {"source": 0.3, "target": 0.6, "change": 0.3}, "drd2": {"source": 0.16, "target": 0.53, "change": 0.37}, "bbbp": {"source": 0.51, "target": 0.87, "change":... | bbbp+drd2+qed | OC(CN1C=CN(c2ccccc2)C=C1)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc12 | CN1CCN(CC(O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cc23)CC1 | {
"plogp": {
"source": 3.35,
"target": 2.3,
"change": -1.05
},
"qed": {
"source": 0.3,
"target": 0.6,
"change": 0.3
},
"drd2": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"bbbp": {
"source": 0.51,
"target": 0.87,
"change": 0.36
},
"mutagenicity":... | 5 | train | seen | CN1CCN(CC(O)c2cc(-c3ccc(Cl)cc3)nc3c(Cl)cc(Cl)cc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3a55c64e2bbd5282 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -18.82, "change": 1.67}, "qed": {"source": 0.21, "target": 0.58, "change": 0.37}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -18.82,
"change": 1.67
},
"qed": {
"source": 0.21,
"target": 0.58,
"change": 0.37
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 5 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:1fead7ae4aadd383 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CN2CCOCC2c2nc(-c3ccncc3)c[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representat... | <SMILES> c1cc(-c2c[nH]c(C3COCCN3CC3CC3)n2)ccn1 </SMILES> | {"source_smiles": "COc1ccc(CN2CCOCC2c2nc(-c3ccncc3)c[nH]2)cc1", "properties": {"plogp": {"source": 0.59, "target": -0.32, "change": -0.91}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.58, "target": 0.89, "change": 0.31}, "mutage... | bbbp+drd2+qed | COc1ccc(CN2CCOCC2c2nc(-c3ccncc3)c[nH]2)cc1 | c1cc(-c2c[nH]c(C3COCCN3CC3CC3)n2)ccn1 | {
"plogp": {
"source": 0.59,
"target": -0.32,
"change": -0.91
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.58,
"target": 0.89,
"change": 0.31
},
"mutagenic... | 1 | train | seen | c1cc(-c2c[nH]c(C3COCCN3CC3CC3)n2)ccn1 | bbbp+drd2+qed |
mumoinstruct:train:63f5e5b194d6b769 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": -0.26, "target": 0.99, "change": 1.25}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "muta... | bbbp+drd2+qed | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.99,
"change": 1.25
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:cb7807b993702286 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a v... | <SMILES> Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F </SMILES> | {"source_smiles": "O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12", "properties": {"plogp": {"source": 1.7, "target": 1.85, "change": 0.15}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.15, "target": 0.84, "change": 0.69}, "bbbp": {"source": 0.62, "target": 0.93, "cha... | bbbp+drd2+qed | O=C(Nc1ccncc1)c1cccc2nc3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)[nH]cnc-3c12 | Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F | {
"plogp": {
"source": 1.7,
"target": 1.85,
"change": 0.15
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.15,
"target": 0.84,
"change": 0.69
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagenicity... | 2 | train | seen | Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F | bbbp+drd2+qed |
mumoinstruct:train:4f443f42b9ee451b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2CN(CCCc3ccc(OC)c(OC)c3)CC2CNC(=O)c2cccc(Cl)c2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1ccc(C2CN(CCCN3CCOCC3)CC2CNC(=O)c2cccc(Cl)c2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2CN(CCCc3ccc(OC)c(OC)c3)CC2CNC(=O)c2cccc(Cl)c2)cc1", "properties": {"plogp": {"source": 2.3, "target": 0.95, "change": -1.35}, "qed": {"source": 0.36, "target": 0.61, "change": 0.25}, "drd2": {"source": 0.11, "target": 0.49, "change": 0.38}, "bbbp": {"source": 0.55, "target": 0.8, "change": ... | bbbp+drd2+qed | COc1ccc(C2CN(CCCc3ccc(OC)c(OC)c3)CC2CNC(=O)c2cccc(Cl)c2)cc1 | COc1ccc(C2CN(CCCN3CCOCC3)CC2CNC(=O)c2cccc(Cl)c2)cc1 | {
"plogp": {
"source": 2.3,
"target": 0.95,
"change": -1.35
},
"qed": {
"source": 0.36,
"target": 0.61,
"change": 0.25
},
"drd2": {
"source": 0.11,
"target": 0.49,
"change": 0.38
},
"bbbp": {
"source": 0.55,
"target": 0.8,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | COc1ccc(C2CN(CCCN3CCOCC3)CC2CNC(=O)c2cccc(Cl)c2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:faa6fdb6d5b762c0 | 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 BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.77, "change": 1.83}, "qed": {"source": 0.34, "target": 0.53, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.89, "change": 0.83}, "bbbp": {"source": 0.52, "target": 0.81, "cha... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 | {
"plogp": {
"source": -21.6,
"target": -19.77,
"change": 1.83
},
"qed": {
"source": 0.34,
"target": 0.53,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.89,
"change": 0.83
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutageni... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccnc(Br)c1 | bbbp+drd2+qed |
mumoinstruct:train:ad97632c98343c43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)CC3N(C)CC2 </SMILES> | {"source_smiles": "CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.97, "target": -20.02, "change": -0.05}, "qed": {"source": 0.15, "target": 0.85, "change": 0.7}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.38, "t... | bbbp+drd2+qed | CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)CC5N(C)CC4)cc3c2C1Cc1ccc(O)c(O)c1-3 | CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)CC3N(C)CC2 | {
"plogp": {
"source": -19.97,
"target": -20.02,
"change": -0.05
},
"qed": {
"source": 0.15,
"target": 0.85,
"change": 0.7
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"mutageni... | 1 | train | seen | CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)CC3N(C)CC2 | bbbp+drd2+qed |
mumoinstruct:train:7a73051ac45416d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "CCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1", "properties": {"plogp": {"source": 2.63, "target": 2.8, "change": 0.17}, "qed": {"source": 0.32, "target": 0.52, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "bbbp": {"source": 0.67, "target": 0.91, "change"... | bbbp+drd2+qed | CCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 2.63,
"target": 2.8,
"change": 0.17
},
"qed": {
"source": 0.32,
"target": 0.52,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenicity"... | 2 | train | seen | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:d8782a1d3ebd774b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 4.91, "target": 2.3, "change": -2.61}, "qed": {"source": 0.17, "target": 0.63, "change": 0.46}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"source": 0.63, "target": 0.87, "change": 0.2... | bbbp+drd2+qed | CCCOc1ccc(-c2cc(OCCN(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 4.91,
"target": 2.3,
"change": -2.61
},
"qed": {
"source": 0.17,
"target": 0.63,
"change": 0.46
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3ccccc3n2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:49d7025cec3e1d6e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCCCOc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCCCOc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 2.86, "target": 1.47, "change": -1.39}, "qed": {"source": 0.08, "target": 0.82, "change": 0.74}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.08, "target": 0.... | bbbp+drd2+qed | CC(Cc1ccc(OCCCOc2ccc(CC(C)NCC(O)c3cccc(Cl)c3)cc2)cc1)NCC(O)c1cccc(Cl)c1 | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | {
"plogp": {
"source": 2.86,
"target": 1.47,
"change": -1.39
},
"qed": {
"source": 0.08,
"target": 0.82,
"change": 0.74
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.08,
"target": 0.54,
"change": 0.46
},
"mutagenici... | 5 | train | seen | COc1cccc(CC(C)NCC(O)c2cccc(Cl)c2)c1 | bbbp+drd2+qed |
mumoinstruct:train:64a15a316d3384d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 1.99, "target": 3.0, "change": 1.01}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.2... | bbbp+drd2+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1[N+](=O)[O-] | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | {
"plogp": {
"source": 1.99,
"target": 3,
"change": 1.01
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | bbbp+drd2+qed |
mumoinstruct:train:e904fd451e769b98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1", "properties": {"plogp": {"source": 0.4, "target": 0.24, "change": -0.16}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0... | bbbp+drd2+qed | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 | {
"plogp": {
"source": 0.4,
"target": 0.24,
"change": -0.16
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.62,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)Nc1cccc(F)c1)CC31CN(CC2CCOCC2)C1 | bbbp+drd2+qed |
mumoinstruct:train:25b961c4ea38d547 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 4.09, "target": 3.2, "change": -0.89}, "qed": {"source": 0.24, "target": 0.51, "change": 0.27}, "drd2": {"source": 0.15, "target": 0.5, "change": 0.35}, "bbbp": {"source": 0.62, "target": 0.88, "change": 0.... | bbbp+drd2+qed | COc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 4.09,
"target": 3.2,
"change": -0.89
},
"qed": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"drd2": {
"source": 0.15,
"target": 0.5,
"change": 0.35
},
"bbbp": {
"source": 0.62,
"target": 0.88,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:4c4d82706d39f791 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1", "properties": {"plogp": {"source": 3.55, "target": 3.22, "change": -0.33}, "qed": {"source": 0.16, "target": 0.3, "change": 0.14}, "drd2": {"source": 0.1, "target": 0.54, "change": 0.44}, "bbbp": {"source": 0.33, "target": ... | bbbp+drd2+qed | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1 | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Br)cc2)CC1 | {
"plogp": {
"source": 3.55,
"target": 3.22,
"change": -0.33
},
"qed": {
"source": 0.16,
"target": 0.3,
"change": 0.14
},
"drd2": {
"source": 0.1,
"target": 0.54,
"change": 0.44
},
"bbbp": {
"source": 0.33,
"target": 0.94,
"change": 0.61
},
"mutagenicity... | 1 | train | seen | CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Br)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e2ca54e14c31d4b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CN(Cc2ccc(Cl)cc2)CC(n2cnc3c(NCc4ccncc4)ncnc32)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(Cl)cc3)CC(CO)O2)CC1 </SMILES> | {"source_smiles": "OCC1CN(Cc2ccc(Cl)cc2)CC(n2cnc3c(NCc4ccncc4)ncnc32)O1", "properties": {"plogp": {"source": 0.05, "target": -0.83, "change": -0.88}, "qed": {"source": 0.43, "target": 0.62, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.27, "change": 0.25}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27... | bbbp+drd2+qed | OCC1CN(Cc2ccc(Cl)cc2)CC(n2cnc3c(NCc4ccncc4)ncnc32)O1 | CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(Cl)cc3)CC(CO)O2)CC1 | {
"plogp": {
"source": 0.05,
"target": -0.83,
"change": -0.88
},
"qed": {
"source": 0.43,
"target": 0.62,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.27,
"change": 0.25
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutagenic... | 4 | train | seen | CN1CCN(c2ncnc3c2ncn3C2CN(Cc3ccc(Cl)cc3)CC(CO)O2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:75ff359da1ce28f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1)C(C)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O </SMILES> | {"source_smiles": "COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1)C(C)=O", "properties": {"plogp": {"source": 2.17, "target": 0.73, "change": -1.44}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.57, "target": 0.85, "chang... | bbbp+drd2+qed | COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1)C(C)=O | COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O | {
"plogp": {
"source": 2.17,
"target": 0.73,
"change": -1.44
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.57,
"target": 0.85,
"change": 0.28
},
"mutagenici... | 4 | train | seen | COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N(C)C)CC1)C(C)=O | bbbp+drd2+qed |
mumoinstruct:train:c5b8cfdd400a30e1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response s... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.95, "change": 3.08}, "qed": {"source": 0.25, "target": 0.6, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source": ... | bbbp+drd2+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.95,
"change": 3.08
},
"qed": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+qed |
mumoinstruct:train:588bb3153c89e9b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1", "properties": {"plogp": {"source": 1.28, "target": -0.37, "change": -1.65}, "qed": {"source": 0.34, "target": 0.87, "change": 0.53}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.75, "target": 0.99, "change": ... | bbbp+drd2+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(O)(c1ccccc1)c1ccccc1 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | {
"plogp": {
"source": 1.28,
"target": -0.37,
"change": -1.65
},
"qed": {
"source": 0.34,
"target": 0.87,
"change": 0.53
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.75,
"target": 0.99,
"change": 0.24
},
"mutagenici... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | bbbp+drd2+qed |
mumoinstruct:train:8dfe4aa7636af645 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(COc1ccc(C(F)(F)F)cc1C(=O)N=c1sc(C(C)(C)C)cn1CC1CCCO1)=NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 </SMILES> | {"source_smiles": "CC(COc1ccc(C(F)(F)F)cc1C(=O)N=c1sc(C(C)(C)C)cn1CC1CCCO1)=NO", "properties": {"plogp": {"source": 1.32, "target": 1.19, "change": -0.13}, "qed": {"source": 0.34, "target": 0.53, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.64, "target": 0.86, "change"... | bbbp+drd2+qed | CC(COc1ccc(C(F)(F)F)cc1C(=O)N=c1sc(C(C)(C)C)cn1CC1CCCO1)=NO | CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 | {
"plogp": {
"source": 1.32,
"target": 1.19,
"change": -0.13
},
"qed": {
"source": 0.34,
"target": 0.53,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CN1CCC(COc2ccc(C(F)(F)F)cc2C(=O)N=c2sc(C(C)(C)C)cn2CC2CCCO2)C1 | bbbp+drd2+qed |
mumoinstruct:train:3b270ba707368438 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C2C=CCN([S+](=O)([O-])c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 </SMILES> | {"source_smiles": "COc1ccc(C2C=CCN([S+](=O)([O-])c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1", "properties": {"plogp": {"source": -6.38, "target": -5.46, "change": 0.92}, "qed": {"source": 0.37, "target": 0.69, "change": 0.32}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.54, "target": 0.97, ... | bbbp+drd2+qed | COc1ccc(C2C=CCN([S+](=O)([O-])c3ccc(C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 | COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 | {
"plogp": {
"source": -6.38,
"target": -5.46,
"change": 0.92
},
"qed": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.54,
"target": 0.97,
"change": 0.43
},
"mutagenic... | 2 | train | seen | COc1ccc(C2C=CCN(CC3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:124781fb4cefd2d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 0.09, "change": -0.05}, "qed": {"source": 0.59, "target": 0.79, "change": 0.2}, "drd2": {"source": 0.3, "target": 0.97, "change": 0.67}, "bbbp": {"source": 0.68, "target": 0.97, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 0.09,
"change": -0.05
},
"qed": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"drd2": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity... | 0 | train | seen | O=CNC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:9d10f0fcecc32ced | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12", "properties": {"plogp": {"source": 0.28, "target": 1.62, "change": 1.34}, "qed": {"source": 0.34, "target": 0.49, "change": 0.15}, "drd2": {"source": 0.27, "target": 0.92, "change": 0.65}, "bbbp": {"source": 0.23, "target... | bbbp+drd2+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.28,
"target": 1.62,
"change": 1.34
},
"qed": {
"source": 0.34,
"target": 0.49,
"change": 0.15
},
"drd2": {
"source": 0.27,
"target": 0.92,
"change": 0.65
},
"bbbp": {
"source": 0.23,
"target": 0.74,
"change": 0.51
},
"mutagenicit... | 4 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | bbbp+drd2+qed |
mumoinstruct:train:69736a7d53c35ef9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1", "properties": {"plogp": {"source": 3.77, "target": 2.48, "change": -1.29}, "qed": {"source": 0.15, "target": 0.64, "change": 0.49}, "drd2": {"source": 0.1, "target": 0.75, "change": 0.65}, "bbbp": {"source": 0.57, "target": 0.99, "c... | bbbp+drd2+qed | COc1ccc(C(=O)Oc2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)cc2)cc1 | Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 3.77,
"target": 2.48,
"change": -1.29
},
"qed": {
"source": 0.15,
"target": 0.64,
"change": 0.49
},
"drd2": {
"source": 0.1,
"target": 0.75,
"change": 0.65
},
"bbbp": {
"source": 0.57,
"target": 0.99,
"change": 0.42
},
"mutagenicit... | 1 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCCl)CC3)nc3ccccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:8971f49e4fc6ddd6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21", "properties": {"plogp": {"source": 0.21, "target": 1.67, "change": 1.46}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.34, "target": 0.56, "change": 0.22}, "... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(C)=NO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.21,
"target": 1.67,
"change": 1.46
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"mutagenicity... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:5095ccab7d38c65c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "CCN(CC)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.69, "target": 1.39, "change": 0.7}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.06, "target": 0.85, "change": 0.79}, "bbbp": {"source": 0.29, "target": 0.54, "change": 0.25}, "mutagenic... | bbbp+drd2+qed | CCN(CC)C(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": 0.69,
"target": 1.39,
"change": 0.7
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.06,
"target": 0.85,
"change": 0.79
},
"bbbp": {
"source": 0.29,
"target": 0.54,
"change": 0.25
},
"mutagenicity"... | 0 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:454471176f3f799d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)c1ccc(-c2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repr... | <SMILES> CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 </SMILES> | {"source_smiles": "CNC(=O)c1ccc(-c2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1", "properties": {"plogp": {"source": 1.31, "target": 0.87, "change": -0.44}, "qed": {"source": 0.51, "target": 0.75, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.45, "change": 0.43}, "bbbp": {"source": 0.58, "target": 0.94, "change": 0.36}, "... | bbbp+drd2+qed | CNC(=O)c1ccc(-c2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1 | CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 | {
"plogp": {
"source": 1.31,
"target": 0.87,
"change": -0.44
},
"qed": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.45,
"change": 0.43
},
"bbbp": {
"source": 0.58,
"target": 0.94,
"change": 0.36
},
"mutagenici... | 1 | train | seen | CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:c575dff09e1ef29e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representatio... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O", "properties": {"plogp": {"source": 0.06, "target": 1.37, "change": 1.31}, "qed": {"source": 0.76, "target": 0.93, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.27}, "mutagenicit... | bbbp+drd2+qed | NC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)ccc1O | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.06,
"target": 1.37,
"change": 1.31
},
"qed": {
"source": 0.76,
"target": 0.93,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:970697b0f0239b48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1", "properties": {"plogp": {"source": 3.08, "target": 2.79, "change": -0.29}, "qed": {"source": 0.17, "target": 0.34, "change": 0.17}, "drd2": {"source": 0.14, "target": 0.75, "change": 0.61}, "bbbp": {"source": 0.71, "target": 0.95, "chan... | bbbp+drd2+qed | Oc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(O)cc2)cc1 | Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 3.08,
"target": 2.79,
"change": -0.29
},
"qed": {
"source": 0.17,
"target": 0.34,
"change": 0.17
},
"drd2": {
"source": 0.14,
"target": 0.75,
"change": 0.61
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenici... | 4 | train | seen | Clc1ccc2c(NCCCN3CCN(CCCNCCCc4ccccc4)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:369eee5599fc2022 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CN1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1 </SMILES> | {"source_smiles": "CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1", "properties": {"plogp": {"source": 2.41, "target": 1.36, "change": -1.05}, "qed": {"source": 0.51, "target": 0.87, "change": 0.36}, "drd2": {"source": 0.01, "target": 0.61, "change": 0.6}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0... | bbbp+drd2+qed | CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1 | CN1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1 | {
"plogp": {
"source": 2.41,
"target": 1.36,
"change": -1.05
},
"qed": {
"source": 0.51,
"target": 0.87,
"change": 0.36
},
"drd2": {
"source": 0.01,
"target": 0.61,
"change": 0.6
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | CN1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:5b754ab0cc7f3530 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1", "properties": {"plogp": {"source": 2.02, "target": 2.43, "change": 0.41}, "qed": {"source": 0.31, "target": 0.46, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.62, "change": 0.57}, "bbbp": {"source": 0.52, "target": 0.91, "... | bbbp+drd2+qed | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | {
"plogp": {
"source": 2.02,
"target": 2.43,
"change": 0.41
},
"qed": {
"source": 0.31,
"target": 0.46,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.62,
"change": 0.57
},
"bbbp": {
"source": 0.52,
"target": 0.91,
"change": 0.39
},
"mutagenicit... | 1 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCN(CCN(C)C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f2cbdf1f91621147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only con... | <SMILES> CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 </SMILES> | {"source_smiles": "CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12", "properties": {"plogp": {"source": 0.95, "target": 0.29, "change": -0.66}, "qed": {"source": 0.27, "target": 0.49, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.27, "target": ... | bbbp+drd2+qed | CC(C)(C)CC1NC(C(=O)Nc2ccc(OCCO)cc2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | {
"plogp": {
"source": 0.95,
"target": 0.29,
"change": -0.66
},
"qed": {
"source": 0.27,
"target": 0.49,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"mutagenici... | 0 | train | seen | CN1CCC(NC(=O)C2NC(CC(C)(C)C)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:35a84eeabb308019 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN1CCC(c2cc3c(-c4nc(N)ccc4Cl)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 1.77, "target": 1.36, "change": -0.41}, "qed": {"source": 0.35, "target": 0.75, "change": 0.4}, "drd2": {"source": 0.43, "target": 0.83, "change": 0.4}, "bbbp": {"source": 0.65, "target": 0.96, "chan... | bbbp+drd2+qed | CN1CCC(c2cc3c(-c4nc(NCc5ccc(S(N)(=O)=O)cc5)ccc4Cl)ccnc3[nH]2)CC1 | CN1CCC(c2cc3c(-c4nc(N)ccc4Cl)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 1.77,
"target": 1.36,
"change": -0.41
},
"qed": {
"source": 0.35,
"target": 0.75,
"change": 0.4
},
"drd2": {
"source": 0.43,
"target": 0.83,
"change": 0.4
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicity... | 0 | train | seen | CN1CCC(c2cc3c(-c4nc(N)ccc4Cl)ccnc3[nH]2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:afa26fe6f14939df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC", "properties": {"plogp": {"source": -0.72, "target": 1.17, "change": 1.89}, "qed": {"source": 0.58, "target": 0.73, "change": 0.15}, "drd2": {"source": 0.08, "target": 0.37, "change": 0.29}, "bbbp": {"source": 0.16, "target": 0.38, "change": 0.22}... | bbbp+drd2+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1NC | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.72,
"target": 1.17,
"change": 1.89
},
"qed": {
"source": 0.58,
"target": 0.73,
"change": 0.15
},
"drd2": {
"source": 0.08,
"target": 0.37,
"change": 0.29
},
"bbbp": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"mutagenici... | 1 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:becfb8996dfc4162 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only c... | <SMILES> CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 </SMILES> | {"source_smiles": "CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)n1", "properties": {"plogp": {"source": 2.21, "target": 1.09, "change": -1.12}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.28, "change": 0.25}, "bbbp": {"source": 0.27, "target"... | bbbp+drd2+qed | CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)n1 | CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | {
"plogp": {
"source": 2.21,
"target": 1.09,
"change": -1.12
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.28,
"change": 0.25
},
"bbbp": {
"source": 0.27,
"target": 0.52,
"change": 0.25
},
"mutagenici... | 0 | train | seen | CN(C)C(=O)CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:aa19e110a2881413 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> O=[N+]([O-])c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 3.71, "target": 3.01, "change": -0.7}, "qed": {"source": 0.16, "target": 0.28, "change": 0.12}, "drd2": {"source": 0.12, "target": 0.66, "change": 0.54}, "bbbp": {"source": 0.71, "target": 0.91, "chan... | bbbp+drd2+qed | O=C(Cc1ccccc1)Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | O=[N+]([O-])c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 3.71,
"target": 3.01,
"change": -0.7
},
"qed": {
"source": 0.16,
"target": 0.28,
"change": 0.12
},
"drd2": {
"source": 0.12,
"target": 0.66,
"change": 0.54
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 1 | train | seen | O=[N+]([O-])c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:a53b6b23aea2d294 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.37, "change": 9.44}, "qed": {"source": 0.26, "target": 0.51, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.5... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.37,
"change": 9.44
},
"qed": {
"source": 0.26,
"target": 0.51,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutageni... | 0 | train | seen | C[N+](C)(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:2f197cb70fd5f443 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.03, "change": 0.89}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 0.86, "change": 0.56}, "bbbp": {"source": 0.68, "target": 0.95, "change": ... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.03,
"change": 0.89
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 0.86,
"change": 0.56
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicity... | 1 | train | seen | CC(C)=CC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:cde6268a6039b778 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only conta... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1", "properties": {"plogp": {"source": 2.39, "target": 2.5, "change": 0.11}, "qed": {"source": 0.19, "target": 0.36, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.23, "target": 0.62... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccncc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.39,
"target": 2.5,
"change": 0.11
},
"qed": {
"source": 0.19,
"target": 0.36,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.23,
"target": 0.62,
"change": 0.39
},
"mutagenicity... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:925520fade65774d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1", "properties": {"plogp": {"source": 1.82, "target": 1.45, "change": -0.37}, "qed": {"source": 0.35, "target": 0.62, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.65, "target": 0.92... | bbbp+drd2+qed | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncnc3ccccc23)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": 1.82,
"target": 1.45,
"change": -0.37
},
"qed": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenici... | 0 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e04a61fe80b424c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represe... | <SMILES> CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 </SMILES> | {"source_smiles": "CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1", "properties": {"plogp": {"source": 2.28, "target": 1.43, "change": -0.85}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.9, "change": 0.25}, "mutag... | bbbp+drd2+qed | CN(C)CCC1(c2ccc(Oc3ccccc3)cc2)Cc2ccccc2C(=O)O1 | CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 | {
"plogp": {
"source": 2.28,
"target": 1.43,
"change": -0.85
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"mutagenicity... | 4 | train | seen | CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 | bbbp+drd2+qed |
mumoinstruct:train:fe6ae9c29ed8e195 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Sc4ccc(Nc5c6ccc(Cl)cc6nc6ccc(OC)cc56)cc4)cc3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> CCN1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Sc4ccc(Nc5c6ccc(Cl)cc6nc6ccc(OC)cc56)cc4)cc3)c2c1", "properties": {"plogp": {"source": 7.22, "target": 3.61, "change": -3.61}, "qed": {"source": 0.15, "target": 0.38, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.11, "targ... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Sc4ccc(Nc5c6ccc(Cl)cc6nc6ccc(OC)cc56)cc4)cc3)c2c1 | CCN1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)CC1 | {
"plogp": {
"source": 7.22,
"target": 3.61,
"change": -3.61
},
"qed": {
"source": 0.15,
"target": 0.38,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.11,
"target": 0.66,
"change": 0.55
},
"mutagenicit... | 4 | train | seen | CCN1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:87235b5846ce8029 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1COCc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES rep... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1COCc1ccccc1", "properties": {"plogp": {"source": 1.05, "target": -0.19, "change": -1.24}, "qed": {"source": 0.58, "target": 0.83, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.44, "target": 0.8, "change": 0.36}, ... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1COCc1ccccc1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": 1.05,
"target": -0.19,
"change": -1.24
},
"qed": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenici... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+qed |
mumoinstruct:train:4509c3aff325291d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a ... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 0.69, "target": 1.6, "change": 0.91}, "qed": {"source": 0.39, "target": 0.6, "change": 0.21}, "drd2": {"source": 0.22, "target": 0.53, "change": 0.31}, "bbbp": {"source": 0.29, "target": 0.81, "cha... | bbbp+drd2+qed | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": 0.69,
"target": 1.6,
"change": 0.91
},
"qed": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"drd2": {
"source": 0.22,
"target": 0.53,
"change": 0.31
},
"bbbp": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"mutagenicity"... | 5 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1 | bbbp+drd2+qed |
mumoinstruct:train:89a6392c8d03bc7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": 0.63, "target": -1.35, "change": -1.98}, "qed": {"source": 0.2, "target": 0.79, "change": 0.59}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.77, "target": 0... | bbbp+drd2+qed | O=C(CNC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": 0.63,
"target": -1.35,
"change": -1.98
},
"qed": {
"source": 0.2,
"target": 0.79,
"change": 0.59
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.77,
"target": 0.99,
"change": 0.22
},
"mutagenici... | 0 | train | seen | CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:11f0d43baa283923 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should on... | <SMILES> COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1", "properties": {"plogp": {"source": 2.56, "target": 2.22, "change": -0.34}, "qed": {"source": 0.24, "target": 0.4, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source": 0.51, "targ... | bbbp+drd2+qed | COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | {
"plogp": {
"source": 2.56,
"target": 2.22,
"change": -0.34
},
"qed": {
"source": 0.24,
"target": 0.4,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:1dbafa3f826a8d62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1cccc2[nH]cc(CCN(C)C)c12 </SMILES> | {"source_smiles": "COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12", "properties": {"plogp": {"source": 2.28, "target": 1.16, "change": -1.12}, "qed": {"source": 0.59, "target": 0.85, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.6, "change": 0.57}, "bbbp": {"source": 0.78, "target": 0.99, "change": 0.21}, "mutagenic... | bbbp+drd2+qed | COc1cccc2[nH]cc(Cc3c[nH]c4cccc(OC)c34)c12 | COc1cccc2[nH]cc(CCN(C)C)c12 | {
"plogp": {
"source": 2.28,
"target": 1.16,
"change": -1.12
},
"qed": {
"source": 0.59,
"target": 0.85,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.6,
"change": 0.57
},
"bbbp": {
"source": 0.78,
"target": 0.99,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | COc1cccc2[nH]cc(CCN(C)C)c12 | bbbp+drd2+qed |
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