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:fa2a13a4c3063ec5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OC)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 </SMILES> | {"source_smiles": "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OC)cc21", "properties": {"plogp": {"source": 1.68, "target": 2.69, "change": 1.01}, "qed": {"source": 0.3, "target": 0.27, "change": -0.03}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.35, "target": 0.78... | bbbp+drd2+plogp | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CN(CC(C)(C)O)C5)cc4)c3)c(OC)cc21 | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 | {
"plogp": {
"source": 1.68,
"target": 2.69,
"change": 1.01
},
"qed": {
"source": 0.3,
"target": 0.27,
"change": -0.03
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.35,
"target": 0.78,
"change": 0.43
},
"mutagenicit... | 2 | train | seen | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:26e37413425950b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.72, "change": 1.8}, "qed": {"source": 0.29, "target": 0.51, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.36, "target": 0.69... | bbbp+drd2+plogp | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | {
"plogp": {
"source": -0.08,
"target": 1.72,
"change": 1.8
},
"qed": {
"source": 0.29,
"target": 0.51,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 2 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | bbbp+drd2+plogp |
mumoinstruct:train:f0985c34140ad7d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 1.2, "change": 2.76}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.7, "change": 0.4}, "mutageni... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 1.2,
"change": 2.76
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.7,
"change": 0.4
},
"mutagenicity":... | 1 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:19d8b9898aaa9b94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1", "properties": {"plogp": {"source": 0.16, "target": 1.81, "change": 1.65}, "qed": {"source": 0.45, "target": 0.4, "change": -0.05}, "drd2": {"source": 0.1, "target": 0.35, "change": 0.25}, "bbbp": {"source": 0.59, "target": 0.83, "ch... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCN1CCS(=O)(=O)CC1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 0.16,
"target": 1.81,
"change": 1.65
},
"qed": {
"source": 0.45,
"target": 0.4,
"change": -0.05
},
"drd2": {
"source": 0.1,
"target": 0.35,
"change": 0.25
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1ee86c7bc9a2adba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 </SMILES> | {"source_smiles": "CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1", "properties": {"plogp": {"source": 0.71, "target": 1.71, "change": 1.0}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.05, "target": 0.52, "change": 0.47}, "bbbp": {"source": 0.52, "target": 0.85, "change":... | bbbp+drd2+plogp | CCNC(=O)C1CCC(NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1 | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | {
"plogp": {
"source": 0.71,
"target": 1.71,
"change": 1
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.05,
"target": 0.52,
"change": 0.47
},
"bbbp": {
"source": 0.52,
"target": 0.85,
"change": 0.33
},
"mutagenicity":... | 5 | train | seen | O=C(NC1CCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:8e81744b63088e26 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)cc5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.38, "change": 1.29}, "qed": {"source": 0.47, "target": 0.43, "change": -0.04}, "drd2": {"source": 0.29, "target": 0.78, "change": 0.49}, "bbbp": {"source": 0.62, "target": 0.91, "change":... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.38,
"change": 1.29
},
"qed": {
"source": 0.47,
"target": 0.43,
"change": -0.04
},
"drd2": {
"source": 0.29,
"target": 0.78,
"change": 0.49
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenici... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccc(F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:3b7f187b48f69d78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCN(CC2CC(CO)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> C[NH+]1CCCN(CC2CC(c3ccccc3Cl)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCCN(CC2CC(CO)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1", "properties": {"plogp": {"source": -8.63, "target": -6.31, "change": 2.32}, "qed": {"source": 0.53, "target": 0.55, "change": 0.02}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.34, "target": 0.69, "change": 0.35... | bbbp+drd2+plogp | C[NH+]1CCCN(CC2CC(CO)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1 | C[NH+]1CCCN(CC2CC(c3ccccc3Cl)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1 | {
"plogp": {
"source": -8.63,
"target": -6.31,
"change": 2.32
},
"qed": {
"source": 0.53,
"target": 0.55,
"change": 0.02
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"mutagenic... | 4 | train | seen | C[NH+]1CCCN(CC2CC(c3ccccc3Cl)C[NH+](Cc3nc4ccccc4[nH]3)C2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0c22bccfe6c40c67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> COc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1", "properties": {"plogp": {"source": 0.59, "target": 2.24, "change": 1.65}, "qed": {"source": 0.9, "target": 0.74, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "mutagenicity": {"... | bbbp+drd2+plogp | OCCN1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | COc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | {
"plogp": {
"source": 0.59,
"target": 2.24,
"change": 1.65
},
"qed": {
"source": 0.9,
"target": 0.74,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | COc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5b57953b79d1ace5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2", "properties": {"plogp": {"source": -2.7, "target": -1.25, "change": 1.45}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0... | bbbp+drd2+plogp | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | {
"plogp": {
"source": -2.7,
"target": -1.25,
"change": 1.45
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicit... | 5 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:01936180e5918d3a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": 1.14, "change": 3.34}, "qed": {"source": 0.71, "target": 0.7, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.13, "target": 0.63, "change": 0.5}, "mutage... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -2.2,
"target": 1.14,
"change": 3.34
},
"qed": {
"source": 0.71,
"target": 0.7,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.13,
"target": 0.63,
"change": 0.5
},
"mutagenicity": ... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:bc4c987fe994b518 | 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 Penalized octanol-water partition coefficient... | <SMILES> O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.01, "change": 2.59}, "qed": {"source": 0.34, "target": 0.54, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.77, "change": 0.71}, "bbbp": {"source": 0.52, "target": 0.8, "chang... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.01,
"change": 2.59
},
"qed": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.77,
"change": 0.71
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C(C=Cc1ccc(Cl)cc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:387f877beb8ad944 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2", "properties": {"plogp": {"source": -0.72, "target": 0.71, "change": 1.43}, "qed": {"source": 0.69, "target": 0.77, "change": 0.08}, "drd2": {"source": 0.09, "target": 0.86, "change": 0.77}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mutagenicity": {... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 | c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2 | {
"plogp": {
"source": -0.72,
"target": 0.71,
"change": 1.43
},
"qed": {
"source": 0.69,
"target": 0.77,
"change": 0.08
},
"drd2": {
"source": 0.09,
"target": 0.86,
"change": 0.77
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenici... | 0 | train | seen | c1ccc2c(c1)CCC(CNCCCNc1nccs1)O2 | bbbp+drd2+plogp |
mumoinstruct:train:86fb85447c576b40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)CO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)CO)CC1", "properties": {"plogp": {"source": -2.85, "target": -0.42, "change": 2.43}, "qed": {"source": 0.77, "target": 0.73, "change": -0.04}, "drd2": {"source": 0.09, "target": 0.44, "change": 0.35}, "bbbp": {"source": 0.4, "target": 0.78, "change": 0.38}, "mutage... | bbbp+drd2+plogp | CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)CO)CC1 | CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)c2ccccc2Cl)CC1 | {
"plogp": {
"source": -2.85,
"target": -0.42,
"change": 2.43
},
"qed": {
"source": 0.77,
"target": 0.73,
"change": -0.04
},
"drd2": {
"source": 0.09,
"target": 0.44,
"change": 0.35
},
"bbbp": {
"source": 0.4,
"target": 0.78,
"change": 0.38
},
"mutagenic... | 1 | train | seen | CCC1c2ccsc2CCN1C(=O)CN1CC[NH+](C(CC)c2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | 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 Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.81, "change": 1.79}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 | {
"plogp": {
"source": -21.6,
"target": -19.81,
"change": 1.79
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cnc2ccccc2n1 | bbbp+drd2+plogp |
mumoinstruct:train:f951f2acb7a7465d | 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 Penalized octanol-water partition coefficient (... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.68, "change": 1.54}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 1.0, "change": 0.7}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.14,
"target": 1.68,
"change": 1.54
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 1,
"change": 0.7
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenicity": {... | 0 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:da0dd8389c7a32b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 </SMILES> | {"source_smiles": "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21", "properties": {"plogp": {"source": -2.17, "target": -0.75, "change": 1.42}, "qed": {"source": 0.56, "target": 0.48, "change": -0.08}, "drd2": {"source": 0.03, "target": 0.51, "change": 0.48}, "bbbp": {"source": 0.56, "target": 0.83, "change": 0.27}, ... | bbbp+drd2+plogp | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 | {
"plogp": {
"source": -2.17,
"target": -0.75,
"change": 1.42
},
"qed": {
"source": 0.56,
"target": 0.48,
"change": -0.08
},
"drd2": {
"source": 0.03,
"target": 0.51,
"change": 0.48
},
"bbbp": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"mutageni... | 5 | train | seen | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:422cc8d5462b3035 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1C2CCC1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)C1CCCN1CC2 </SMILES> | {"source_smiles": "CC(=O)N1C2CCC1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2", "properties": {"plogp": {"source": 0.27, "target": 1.67, "change": 1.4}, "qed": {"source": 0.46, "target": 0.48, "change": 0.02}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.56, "target": 0.82, "change": ... | bbbp+drd2+plogp | CC(=O)N1C2CCC1c1c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 | Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)C1CCCN1CC2 | {
"plogp": {
"source": 0.27,
"target": 1.67,
"change": 1.4
},
"qed": {
"source": 0.46,
"target": 0.48,
"change": 0.02
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)C1CCCN1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:c031c611f772bfa1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.51, "change": 2.33}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.48, "target": 0.97, "change... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.51,
"change": 2.33
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:148f3a02d9e3bcc5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": 0.04, "target": 1.05, "change": 1.01}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.43, "target": 0.8, "change": 0.37},... | bbbp+drd2+plogp | CN(C(=O)CNc1ccc([N+](=O)[O-])cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0.04,
"target": 1.05,
"change": 1.01
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.43,
"target": 0.8,
"change": 0.37
},
"mutagenicity": {... | 0 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:87529b262451f93c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.61, "target": 1.26, "change": 1.87}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.29, "target": 0.68, "change": 0.39}, "mut... | bbbp+drd2+plogp | CCC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.61,
"target": 1.26,
"change": 1.87
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.29,
"target": 0.68,
"change": 0.39
},
"mutagenic... | 4 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b78e2174e33662ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCN(CCOc2cccc(C#N)c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> CCCN1CCCN(CCCOc2cccc(C#N)c2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCCN(CCOc2cccc(C#N)c2)CC1", "properties": {"plogp": {"source": -5.73, "target": -1.87, "change": 3.86}, "qed": {"source": 0.84, "target": 0.73, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.42, "target": 0.93, "change": 0.51}, "mutagenicity": ... | bbbp+drd2+plogp | C[NH+]1CCCN(CCOc2cccc(C#N)c2)CC1 | CCCN1CCCN(CCCOc2cccc(C#N)c2)CC1 | {
"plogp": {
"source": -5.73,
"target": -1.87,
"change": 3.86
},
"qed": {
"source": 0.84,
"target": 0.73,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.42,
"target": 0.93,
"change": 0.51
},
"mutageni... | 0 | train | seen | CCCN1CCCN(CCCOc2cccc(C#N)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3df1c9ac60cea864 | 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 Penalized octanol-water partition coefficient (penalized logP)... | <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+plogp | 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... | 5 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCCN3CCOCC3)cc(O)c12 | bbbp+drd2+plogp |
mumoinstruct:train:6451fcd0d55f678b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(N)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "CC(N)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 0.95, "target": 2.61, "change": 1.66}, "qed": {"source": 0.64, "target": 0.47, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.75, "change": 0.75}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mu... | bbbp+drd2+plogp | CC(N)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 0.95,
"target": 2.61,
"change": 1.66
},
"qed": {
"source": 0.64,
"target": 0.47,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.75,
"change": 0.75
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:06ef74e5d32a72ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1 </SMILES> | {"source_smiles": "CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.52, "target": 2.7, "change": 1.18}, "qed": {"source": 0.45, "target": 0.45, "change": 0.0}, "drd2": {"source": 0.23, "target": 0.69, "change": 0.46}, "bbbp": {"source": 0.65, "target": 0.87, "... | bbbp+drd2+plogp | CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O | Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1 | {
"plogp": {
"source": 1.52,
"target": 2.7,
"change": 1.18
},
"qed": {
"source": 0.45,
"target": 0.45,
"change": 0
},
"drd2": {
"source": 0.23,
"target": 0.69,
"change": 0.46
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity": ... | 2 | train | seen | Cc1nc(C)c(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1 | bbbp+drd2+plogp |
mumoinstruct:train:2daf10d6fc2035d7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -1.56, "target": 0.52, "change": 2.08}, "qed": {"source": 0.62, "target": 0.68, "change": 0.06}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.64, "target": 0.89, "change... | bbbp+drd2+plogp | CN1C(=O)CS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.52,
"change": 2.08
},
"qed": {
"source": 0.62,
"target": 0.68,
"change": 0.06
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity"... | 5 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0881b15eeb3c30c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)NCCCN2CCN(CCCNC(=O)c3cccc(OC)c3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1cccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)NCCCN2CCN(CCCNC(=O)c3cccc(OC)c3)CC2)c1", "properties": {"plogp": {"source": 1.23, "target": 2.26, "change": 1.03}, "qed": {"source": 0.47, "target": 0.39, "change": -0.08}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.46, "target": 0.87, "change": 0.41}... | bbbp+drd2+plogp | COc1cccc(C(=O)NCCCN2CCN(CCCNC(=O)c3cccc(OC)c3)CC2)c1 | COc1cccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1 | {
"plogp": {
"source": 1.23,
"target": 2.26,
"change": 1.03
},
"qed": {
"source": 0.47,
"target": 0.39,
"change": -0.08
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.46,
"target": 0.87,
"change": 0.41
},
"mutagenici... | 5 | train | seen | COc1cccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8af846147d875075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 </SMILES> | {"source_smiles": "CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O", "properties": {"plogp": {"source": 1.52, "target": 2.65, "change": 1.13}, "qed": {"source": 0.45, "target": 0.46, "change": 0.01}, "drd2": {"source": 0.23, "target": 0.83, "change": 0.6}, "bbbp": {"source": 0.65, "target": 0.86, ... | bbbp+drd2+plogp | CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O | Cc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | {
"plogp": {
"source": 1.52,
"target": 2.65,
"change": 1.13
},
"qed": {
"source": 0.45,
"target": 0.46,
"change": 0.01
},
"drd2": {
"source": 0.23,
"target": 0.83,
"change": 0.6
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | Cc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a63c55a4d8809d75 | 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 Penalized octanol-w... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.13, "change": 10.9}, "qed": {"source": 0.25, "target": 0.45, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.13,
"change": 10.9
},
"qed": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.62,
"target": 0.94,
"change": 0.32
},
"mutageni... | 0 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:a4e8a9446b4e1bfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.33, "change": 9.14}, "qed": {"source": 0.3, "target": 0.27, "change": -0.03}, "drd2": {"source": 0.04, "target": 0.57, "change": 0.53}, "bbbp": {"source": 0... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.33,
"change": 9.14
},
"qed": {
"source": 0.3,
"target": 0.27,
"change": -0.03
},
"drd2": {
"source": 0.04,
"target": 0.57,
"change": 0.53
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagen... | 4 | train | seen | CC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:a1db2ea0f461ccbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1", "properties": {"plogp": {"source": 0.07, "target": 1.26, "change": 1.19}, "qed": {"source": 0.88, "target": 0.85, "change": -0.03}, "drd2": {"source": 0.06, "target": 0.44, "change": 0.38}, "bbbp": {"source": 0.4, "target": 0.68, "change": 0.28}, "muta... | bbbp+drd2+plogp | CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.07,
"target": 1.26,
"change": 1.19
},
"qed": {
"source": 0.88,
"target": 0.85,
"change": -0.03
},
"drd2": {
"source": 0.06,
"target": 0.44,
"change": 0.38
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f687bdf852b8a3f5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": 0.74, "change": 1.59}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.41, "ta... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 0.74,
"change": 1.59
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenici... | 2 | train | seen | CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:46481977a78b5421 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.5, "target": 2.74, "change": 2.24}, "qed": {"source": 0.32, "target": 0.24, "change": -0.08}, "drd2": {"source": 0.2, "target": 0.41, "change": 0.21}, "bbbp": {"source": 0.52, "target": 0.... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.5,
"target": 2.74,
"change": 2.24
},
"qed": {
"source": 0.32,
"target": 0.24,
"change": -0.08
},
"drd2": {
"source": 0.2,
"target": 0.41,
"change": 0.21
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:938441ef0f330c34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 </SMILES> | {"source_smiles": "CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1", "properties": {"plogp": {"source": 1.4, "target": 2.69, "change": 1.29}, "qed": {"source": 0.62, "target": 0.63, "change": 0.01}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.63, "target": 0.96, "change": 0.33}, ... | bbbp+drd2+plogp | CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1 | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | {
"plogp": {
"source": 1.4,
"target": 2.69,
"change": 1.29
},
"qed": {
"source": 0.62,
"target": 0.63,
"change": 0.01
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.63,
"target": 0.96,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | CCOc1ccc(NC(=O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2227796c85630d6b | 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 Penalized octanol-water partition coefficient (penalized logP)
You... | <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+plogp | 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... | 5 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:d0794a5552a173b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C </SMILES> | {"source_smiles": "Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C", "properties": {"plogp": {"source": 0.9, "target": 2.03, "change": 1.13}, "qed": {"source": 0.46, "target": 0.42, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.67, "change": 0.67}, "bbbp": {"source": 0.63, "target": 0.88, "cha... | bbbp+drd2+plogp | Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(-c2ccccc2)n1C | Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C | {
"plogp": {
"source": 0.9,
"target": 2.03,
"change": 1.13
},
"qed": {
"source": 0.46,
"target": 0.42,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.67,
"change": 0.67
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenicity":... | 2 | train | seen | Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C | bbbp+drd2+plogp |
mumoinstruct:train:381313f01cb184a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.22, "change": 1.67}, "qed": {"source": 0.59, "target": 0.5, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.34, "target": 0.62, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.22,
"change": 1.67
},
"qed": {
"source": 0.59,
"target": 0.5,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CCN(C)CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:6800469c4ce03f9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.94, "target": 2.26, "change": 1.32}, "qed": {"source": 0.49, "target": 0.46, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, ... | bbbp+drd2+plogp | O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.94,
"target": 2.26,
"change": 1.32
},
"qed": {
"source": 0.49,
"target": 0.46,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicit... | 4 | train | seen | O=C(C=CCN1CCC(F)(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:65cdd026df1dfbfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 </SMILES> | {"source_smiles": "O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2", "properties": {"plogp": {"source": -21.29, "target": -19.97, "change": 1.32}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.84, "change": 0.66}, "bbbp": {"source": 0.77, "target": 0.98, "cha... | bbbp+drd2+plogp | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(F)c3)CC1)N2 | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | {
"plogp": {
"source": -21.29,
"target": -19.97,
"change": 1.32
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.84,
"change": 0.66
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagen... | 2 | train | seen | O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(c3ccccc3)CC1)N2 | bbbp+drd2+plogp |
mumoinstruct:train:046427896ade4191 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2ccccc2)CC1", "properties": {"plogp": {"source": -0.27, "target": 0.77, "change": 1.04}, "qed": {"source": 0.59, "target": 0.6, "change": 0.01}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.3, "target": 0.73, "chang... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2ccccc2)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": -0.27,
"target": 0.77,
"change": 1.04
},
"qed": {
"source": 0.59,
"target": 0.6,
"change": 0.01
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.3,
"target": 0.73,
"change": 0.43
},
"mutagenicity": ... | 0 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2ccccc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c0983660248b11a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC </SMILES> | {"source_smiles": "O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1", "properties": {"plogp": {"source": 0.18, "target": 1.98, "change": 1.8}, "qed": {"source": 0.8, "target": 0.46, "change": -0.34}, "drd2": {"source": 0.05, "target": 0.33, "change": 0.28}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.26}, "m... | bbbp+drd2+plogp | O=C(O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC | {
"plogp": {
"source": 0.18,
"target": 1.98,
"change": 1.8
},
"qed": {
"source": 0.8,
"target": 0.46,
"change": -0.34
},
"drd2": {
"source": 0.05,
"target": 0.33,
"change": 0.28
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenicity"... | 0 | train | seen | COc1cc(Br)c(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:f3da3c5519197096 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.42, "target": 0.58, "change": 1.0}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.32, "target": 0.71, "chan... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.42,
"target": 0.58,
"change": 1
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.32,
"target": 0.71,
"change": 0.39
},
"mutagenicity": {... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:52f701ed5e8ec85e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.01, "target": 1.08, "change": 1.07}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.35, "target": 0.63, "change": 0.28}, "mutageni... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.08,
"change": 1.07
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.35,
"target": 0.63,
"change": 0.28
},
"mutagenicity":... | 1 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:665e30df7b7bf28e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)N1CC(O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 </SMILES> | {"source_smiles": "O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)N1CC(O)C1", "properties": {"plogp": {"source": 0.79, "target": 1.91, "change": 1.12}, "qed": {"source": 0.52, "target": 0.29, "change": -0.23}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.38, "target": 0.82, "change": 0.... | bbbp+drd2+plogp | O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)N1CC(O)C1 | CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 | {
"plogp": {
"source": 0.79,
"target": 1.91,
"change": 1.12
},
"qed": {
"source": 0.52,
"target": 0.29,
"change": -0.23
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.38,
"target": 0.82,
"change": 0.44
},
"mutagenici... | 4 | train | seen | CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1 | bbbp+drd2+plogp |
mumoinstruct:train:33d19181c0d4e93b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -19.33, "change": 2.68}, "qed": {"source": 0.25, "target": 0.65, "change": 0.4}, "drd2": {"source": 0.02, "target": 0.47, "change": 0.45}, "bbbp": {"source": 0.5, "target": 0... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | {
"plogp": {
"source": -22.01,
"target": -19.33,
"change": 2.68
},
"qed": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"drd2": {
"source": 0.02,
"target": 0.47,
"change": 0.45
},
"bbbp": {
"source": 0.5,
"target": 0.77,
"change": 0.27
},
"mutagenic... | 1 | train | seen | Cc1ccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:c06a0680cc49cd34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": 0.03, "change": 1.55}, "qed": {"source": 0.68, "target": 0.58, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.37, "target": 0.71, "change": 0.34}... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.52,
"target": 0.03,
"change": 1.55
},
"qed": {
"source": 0.68,
"target": 0.58,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"mutagenicity"... | 2 | train | seen | Nc1ccccc1CN1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1630b74aeefdf44b | 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 Penalized octanol-water partition coefficient (p... | <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": -20.69, "change": 1.02}, "qed": {"source": 0.13, "target": 0.67, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.4, "change": 0.36}, "bbbp": {"source": 0.48, "target": 0.89, "change... | bbbp+drd2+plogp | 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": -20.69,
"change": 1.02
},
"qed": {
"source": 0.13,
"target": 0.67,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.4,
"change": 0.36
},
"bbbp": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"mutageni... | 1 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:d4575bdec8e77c89 | 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 Penalized octanol-water partition coefficient (... | <SMILES> O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.3, "change": 1.16}, "qed": {"source": 0.59, "target": 0.68, "change": 0.09}, "drd2": {"source": 0.3, "target": 0.9, "change": 0.6}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.2... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.14,
"target": 1.3,
"change": 1.16
},
"qed": {
"source": 0.59,
"target": 0.68,
"change": 0.09
},
"drd2": {
"source": 0.3,
"target": 0.9,
"change": 0.6
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": ... | 1 | train | seen | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:381313f01cb184a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.45, "target": 1.31, "change": 1.76}, "qed": {"source": 0.59, "target": 0.49, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.34, "target": 0.74, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.31,
"change": 1.76
},
"qed": {
"source": 0.59,
"target": 0.49,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.34,
"target": 0.74,
"change": 0.4
},
"mutagenicity... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:b419be8b621d87b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.59, "target": 1.75, "change": 1.16}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.46, "target": 0.93, "change": 0.47}, "bbbp": {"source": 0.34, "target": 0.63, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c(C#N)cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.59,
"target": 1.75,
"change": 1.16
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"bbbp": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"mutagenici... | 2 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccc(Cl)cc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:a943ddbb8eea1034 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C </SMILES> | {"source_smiles": "CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC", "properties": {"plogp": {"source": 0.92, "target": 2.55, "change": 1.63}, "qed": {"source": 0.53, "target": 0.56, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36}, "mutageni... | bbbp+drd2+plogp | CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | {
"plogp": {
"source": 0.92,
"target": 2.55,
"change": 1.63
},
"qed": {
"source": 0.53,
"target": 0.56,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:66b7644f06eb3f3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.47, "target": 2.75, "change": 1.28}, "qed": {"source": 0.35, "target": 0.39, "change": 0.04}, "drd2": {"source": 0.03, "target": 0.27, "change": 0.24}, "bbbp": {"source": 0.41, "target": 0.71, "cha... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 | {
"plogp": {
"source": 1.47,
"target": 2.75,
"change": 1.28
},
"qed": {
"source": 0.35,
"target": 0.39,
"change": 0.04
},
"drd2": {
"source": 0.03,
"target": 0.27,
"change": 0.24
},
"bbbp": {
"source": 0.41,
"target": 0.71,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCOCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ef35ea8d95d4d67b | 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 Penalized octanol-water partition coefficient... | <SMILES> O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.25, "change": 2.35}, "qed": {"source": 0.34, "target": 0.46, "change": 0.12}, "drd2": {"source": 0.06, "target": 0.48, "change": 0.42}, "bbbp": {"source": 0.52, "target": 0.83, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -19.25,
"change": 2.35
},
"qed": {
"source": 0.34,
"target": 0.46,
"change": 0.12
},
"drd2": {
"source": 0.06,
"target": 0.48,
"change": 0.42
},
"bbbp": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"mutageni... | 2 | train | seen | O=C(CCc1cc2ccccc2cn1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:c7691b593e7276e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCc2nc3ccccc3s2)CC1 </SMILES> | {"source_smiles": "O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCO)CC1", "properties": {"plogp": {"source": -2.63, "target": -0.74, "change": 1.89}, "qed": {"source": 0.56, "target": 0.35, "change": -0.21}, "drd2": {"source": 0.04, "target": 0.28, "change": 0.24}, "bbbp": {"source": 0.07, "target": 0.29, "change": ... | bbbp+drd2+plogp | O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCO)CC1 | O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCc2nc3ccccc3s2)CC1 | {
"plogp": {
"source": -2.63,
"target": -0.74,
"change": 1.89
},
"qed": {
"source": 0.56,
"target": 0.35,
"change": -0.21
},
"drd2": {
"source": 0.04,
"target": 0.28,
"change": 0.24
},
"bbbp": {
"source": 0.07,
"target": 0.29,
"change": 0.22
},
"mutageni... | 1 | train | seen | O=C1NCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCc2nc3ccccc3s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7775367db7e390e9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 </SMILES> | {"source_smiles": "O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1", "properties": {"plogp": {"source": 0.94, "target": 2.0, "change": 1.06}, "qed": {"source": 0.46, "target": 0.75, "change": 0.29}, "drd2": {"source": 0.32, "target": 0.67, "change": 0.35}, "bbbp": {"source": 0.72, "target": 0.98, "change... | bbbp+drd2+plogp | O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | {
"plogp": {
"source": 0.94,
"target": 2,
"change": 1.06
},
"qed": {
"source": 0.46,
"target": 0.75,
"change": 0.29
},
"drd2": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"bbbp": {
"source": 0.72,
"target": 0.98,
"change": 0.26
},
"mutagenicity":... | 2 | train | seen | O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:a7e6eb3379308ea9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": -0.19, "change": 1.3}, "qed": {"source": 0.53, "target": 0.83, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.29, "target": 0.8, "change": 0.51... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | {
"plogp": {
"source": -1.49,
"target": -0.19,
"change": 1.3
},
"qed": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.29,
"target": 0.8,
"change": 0.51
},
"mutagenicity... | 5 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN(C)C | bbbp+drd2+plogp |
mumoinstruct:train:532a75cc2d37de79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(N6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 </SMILES> | {"source_smiles": "Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(N6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.96, "target": 2.06, "change": 1.1}, "qed": {"source": 0.37, "target": 0.31, "change": -0.06}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.27, "target": 0.52, "change... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(N6CCOCC6)cc5[nH]4)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.96,
"target": 2.06,
"change": 1.1
},
"qed": {
"source": 0.37,
"target": 0.31,
"change": -0.06
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.27,
"target": 0.52,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:49eb694389baf379 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN1CCC([NH+]2CCCC(CCC(=O)NC3CC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCCN1CCC([NH+]2CCCC(CCC(=O)Nc3ccc4ccccc4c3)C2)CC1 </SMILES> | {"source_smiles": "CCCN1CCC([NH+]2CCCC(CCC(=O)NC3CC3)C2)CC1", "properties": {"plogp": {"source": -2.09, "target": 0.11, "change": 2.2}, "qed": {"source": 0.74, "target": 0.73, "change": -0.01}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenic... | bbbp+drd2+plogp | CCCN1CCC([NH+]2CCCC(CCC(=O)NC3CC3)C2)CC1 | CCCN1CCC([NH+]2CCCC(CCC(=O)Nc3ccc4ccccc4c3)C2)CC1 | {
"plogp": {
"source": -2.09,
"target": 0.11,
"change": 2.2
},
"qed": {
"source": 0.74,
"target": 0.73,
"change": -0.01
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenici... | 0 | train | seen | CCCN1CCC([NH+]2CCCC(CCC(=O)Nc3ccc4ccccc4c3)C2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f4489646a8a60fc4 | 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 Penalized octanol-water partition coefficient (penalized logP... | <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+plogp | 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":... | 2 | train | seen | CCN1CCN(c2ccc(Nc3ccnc4ccccc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0f3d62547e128dc1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5", "properties": {"plogp": {"source": -28.97, "target": -26.06, "change": 2.91}, "qed": {"source": 0.27, "target": 0.49, "change": 0.22}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.55, ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2C)C4O5 | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | {
"plogp": {
"source": -28.97,
"target": -26.06,
"change": 2.91
},
"qed": {
"source": 0.27,
"target": 0.49,
"change": 0.22
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagen... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccc(Br)cc4c2CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:2c97c1958bf87453 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cnc3[nH]ccc3c2n1C1CCC(O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Cc1nc2cnc3[nH]ccc3c2n1C1CCC(O)CC1", "properties": {"plogp": {"source": 0.72, "target": 2.05, "change": 1.33}, "qed": {"source": 0.71, "target": 0.61, "change": -0.1}, "drd2": {"source": 0.04, "target": 0.94, "change": 0.9}, "bbbp": {"source": 0.66, "target": 0.94, "change": 0.28}, "mutagenicity": {"s... | bbbp+drd2+plogp | Cc1nc2cnc3[nH]ccc3c2n1C1CCC(O)CC1 | Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.72,
"target": 2.05,
"change": 1.33
},
"qed": {
"source": 0.71,
"target": 0.61,
"change": -0.1
},
"drd2": {
"source": 0.04,
"target": 0.94,
"change": 0.9
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicity... | 5 | train | seen | Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3adcc879d8763881 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O </SMILES> | {"source_smiles": "OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", "properties": {"plogp": {"source": 2.25, "target": 3.46, "change": 1.21}, "qed": {"source": 0.64, "target": 0.5, "change": -0.14}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.34, "target": 0.9, "change": 0.56}, "mutagenicity": {"so... | bbbp+drd2+plogp | OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | {
"plogp": {
"source": 2.25,
"target": 3.46,
"change": 1.21
},
"qed": {
"source": 0.64,
"target": 0.5,
"change": -0.14
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"mutagenicity... | 5 | train | seen | CCCN(CCC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O | bbbp+drd2+plogp |
mumoinstruct:train:c0a46c1be2440817 | 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(C=NNC(=O)c4cccc(F)c4)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <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(C=NNC(=O)c4cccc(F)c4)CC3)cc21", "properties": {"plogp": {"source": 0.51, "target": 1.67, "change": 1.16}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.17, "target": 0.56, "chang... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.51,
"target": 1.67,
"change": 1.16
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:891757d75db2f5ef | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -26.84, "change": 1.63}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -26.84,
"change": 1.63
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 5 | train | seen | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:e88f6152b5cc3fde | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21", "properties": {"plogp": {"source": -1.39, "target": 0.28, "change": 1.67}, "qed": {"source": 0.62, "target": 0.66, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.6, "target": 0.85, "change":... | bbbp+drd2+plogp | CN1CCS(=O)(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)ccc21 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -1.39,
"target": 0.28,
"change": 1.67
},
"qed": {
"source": 0.62,
"target": 0.66,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.6,
"target": 0.85,
"change": 0.25
},
"mutagenicity":... | 5 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:93e15888a7617d8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1", "properties": {"plogp": {"source": 2.53, "target": 3.84, "change": 1.31}, "qed": {"source": 0.25, "target": 0.24, "change": -0.01}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.33, "target": 0.7,... | bbbp+drd2+plogp | NC1CCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cn2)C1 | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | {
"plogp": {
"source": 2.53,
"target": 3.84,
"change": 1.31
},
"qed": {
"source": 0.25,
"target": 0.24,
"change": -0.01
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicit... | 0 | train | seen | CN1CCN(Cc2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c6abbb0493188cf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)c1c(CC[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES> | {"source_smiles": "CCC(NC(=O)c1c(CC[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1", "properties": {"plogp": {"source": 2.05, "target": 3.16, "change": 1.11}, "qed": {"source": 0.35, "target": 0.3, "change": -0.05}, "drd2": {"source": 0.03, "target": 0.59, "change": 0.56}, "bbbp": {"source": 0.57, "target": 0.88, "change":... | bbbp+drd2+plogp | CCC(NC(=O)c1c(CC[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1 | CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | {
"plogp": {
"source": 2.05,
"target": 3.16,
"change": 1.11
},
"qed": {
"source": 0.35,
"target": 0.3,
"change": -0.05
},
"drd2": {
"source": 0.03,
"target": 0.59,
"change": 0.56
},
"bbbp": {
"source": 0.57,
"target": 0.88,
"change": 0.31
},
"mutagenicit... | 1 | train | seen | CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:4190f9c82f8fe159 | 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 Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4ncccc4CC4(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": -26.85, "change": 2.18}, "qed": {"source": 0.25, "target": 0.84, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.85,
"change": 2.18
},
"qed": {
"source": 0.25,
"target": 0.84,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4ncccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2ef0416eb0b2ac59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)CN)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 </SMILES> | {"source_smiles": "COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)CN)c21", "properties": {"plogp": {"source": -1.43, "target": -0.4, "change": 1.03}, "qed": {"source": 0.5, "target": 0.47, "change": -0.03}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.41, "target": 0.64, "change": 0.23}, "mutag... | bbbp+drd2+plogp | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC(O)CN)c21 | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 | {
"plogp": {
"source": -1.43,
"target": -0.4,
"change": 1.03
},
"qed": {
"source": 0.5,
"target": 0.47,
"change": -0.03
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"mutagenicit... | 4 | train | seen | COc1cc[nH]c1C=C1C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c21 | bbbp+drd2+plogp |
mumoinstruct:train:2e3bc7dd7c48d046 | 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 Penalized octanol-water partition c... | <SMILES> CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.11, "change": 1.38}, "qed": {"source": 0.21, "target": 0.56, "change": 0.35}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+plogp | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.11,
"change": 1.38
},
"qed": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagen... | 5 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:4a23575620040611 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1", "properties": {"plogp": {"source": 1.54, "target": 3.34, "change": 1.8}, "qed": {"source": 0.52, "target": 0.44, "change": -0.08}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.42, "target": 0.9, "change": 0.48}... | bbbp+drd2+plogp | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 1.54,
"target": 3.34,
"change": 1.8
},
"qed": {
"source": 0.52,
"target": 0.44,
"change": -0.08
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"mutagenicity... | 1 | train | seen | CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:eacdea33d36f5a06 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> CON=C(COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": 2.39, "target": 3.64, "change": 1.25}, "qed": {"source": 0.19, "target": 0.18, "change": -0.01}, "drd2": {"source": 0.2, "target": 0.68, "change": 0.48}, "bbbp": {"source": 0.44, "target":... | bbbp+drd2+plogp | CON=C(CN(C)C(=O)c1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | CON=C(COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 2.39,
"target": 3.64,
"change": 1.25
},
"qed": {
"source": 0.19,
"target": 0.18,
"change": -0.01
},
"drd2": {
"source": 0.2,
"target": 0.68,
"change": 0.48
},
"bbbp": {
"source": 0.44,
"target": 0.65,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | CON=C(COCc1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:9442f2f75f4f0d84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.11, "target": 0.98, "change": 1.09}, "qed": {"source": 0.62, "target": 0.55, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.43, "target": 0.72, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.11,
"target": 0.98,
"change": 1.09
},
"qed": {
"source": 0.62,
"target": 0.55,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.43,
"target": 0.72,
"change": 0.29
},
"mutagenic... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:243aacfc7b309f32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.44, "change": 2.79}, "qed": {"source": 0.25, "target": 0.76, "change": 0.51}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.28, "target": 0... | bbbp+drd2+plogp | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.44,
"change": 2.79
},
"qed": {
"source": 0.25,
"target": 0.76,
"change": 0.51
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.28,
"target": 0.74,
"change": 0.46
},
"mutagenic... | 0 | train | seen | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:6745039c21f0e995 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.5, "target": 1.9, "change": 1.4}, "qed": {"source": 0.32, "target": 0.55, "change": 0.23}, "drd2": {"source": 0.2, "target": 0.7, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.82, "... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4n[nH]c(=O)[nH]4)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.5,
"target": 1.9,
"change": 1.4
},
"qed": {
"source": 0.32,
"target": 0.55,
"change": 0.23
},
"drd2": {
"source": 0.2,
"target": 0.7,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8580d227863cd798 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 2.29, "change": 4.13}, "qed": {"source": 0.35, "target": 0.37, "change": 0.02}, "drd2": {"source": 0.11, "target": 0.44, "change": 0.33}, "bbbp": {"source": 0.64, "target... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | {
"plogp": {
"source": -1.84,
"target": 2.29,
"change": 4.13
},
"qed": {
"source": 0.35,
"target": 0.37,
"change": 0.02
},
"drd2": {
"source": 0.11,
"target": 0.44,
"change": 0.33
},
"bbbp": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"mutagenici... | 2 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2CCC3C)n1 | bbbp+drd2+plogp |
mumoinstruct:train:c4aae36aa4c8bd29 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.52, "target": 0.95, "change": 1.47}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.06, "target": 0.31, "change": 0.25}, "bbbp": {"source": 0.57, "target": 0.82, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.52,
"target": 0.95,
"change": 1.47
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.06,
"target": 0.31,
"change": 0.25
},
"bbbp": {
"source": 0.57,
"target": 0.82,
"change": 0.25
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a110d36e63fcd8ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.47, "target": 3.5, "change": 1.03}, "qed": {"source": 0.21, "target": 0.4, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.77, "change": 0.57}, "bbbp": {"source": 0.51, "target": 0.74, "chan... | bbbp+drd2+plogp | CCOC(=O)C(=O)Nc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 2.47,
"target": 3.5,
"change": 1.03
},
"qed": {
"source": 0.21,
"target": 0.4,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.77,
"change": 0.57
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity":... | 1 | train | seen | CCc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:cb4b6df794b5c054 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.22, "change": 2.71}, "qed": {"source": 0.48, "target": 0.48, "change": 0.0}, "drd2": {"source": 0.05, "target": 0.68, "change": 0.63}, "bbbp": {"source": 0.24, "target": 0.62, "change": 0.3... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.22,
"change": 2.71
},
"qed": {
"source": 0.48,
"target": 0.48,
"change": 0
},
"drd2": {
"source": 0.05,
"target": 0.68,
"change": 0.63
},
"bbbp": {
"source": 0.24,
"target": 0.62,
"change": 0.38
},
"mutagenicity"... | 5 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C=CCN4CCN(c5ccccc5F)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:b00d0b447b219b5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C(C1CC(N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -2.44, "target": -1.14, "change": 1.3}, "qed": {"source": 0.76, "target": 0.84, "change": 0.08}, "drd2": {"source": 0.39, "target": 0.67, "change": 0.28}, "bbbp": {"source": 0.74, "target": 0.97, "change": 0.23}, "m... | bbbp+drd2+plogp | O=C(C1CC(N2CCN(c3ncc(O)cn3)CC2)CN1)N1CCC(F)(F)C1 | O=C(C1CC(N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -2.44,
"target": -1.14,
"change": 1.3
},
"qed": {
"source": 0.76,
"target": 0.84,
"change": 0.08
},
"drd2": {
"source": 0.39,
"target": 0.67,
"change": 0.28
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagenici... | 4 | train | seen | O=C(C1CC(N2CCN(c3nc4ccccc4o3)CC2)CN1)N1CCC(F)(F)C1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 0.3, "change": 1.12}, "qed": {"source": 0.61, "target": 0.58, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.44, "target": 0.66, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.3,
"change": 1.12
},
"qed": {
"source": 0.61,
"target": 0.58,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:44e0314c0441161c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCC(O)C4)cc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)nc2c1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCC(O)C4)cc3)nc2c1", "properties": {"plogp": {"source": 0.33, "target": 1.72, "change": 1.39}, "qed": {"source": 0.68, "target": 0.5, "change": -0.18}, "drd2": {"source": 0.0, "target": 0.5, "change": 0.5}, "bbbp": {"source": 0.45, "target": 0.74, "change": 0.29}, "mutagen... | bbbp+drd2+plogp | NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCC(O)C4)cc3)nc2c1 | NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)nc2c1 | {
"plogp": {
"source": 0.33,
"target": 1.72,
"change": 1.39
},
"qed": {
"source": 0.68,
"target": 0.5,
"change": -0.18
},
"drd2": {
"source": 0,
"target": 0.5,
"change": 0.5
},
"bbbp": {
"source": 0.45,
"target": 0.74,
"change": 0.29
},
"mutagenicity": {... | 5 | train | seen | NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)C4)cc3)nc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:f7c93a160258c997 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1", "properties": {"plogp": {"source": 2.02, "target": 3.21, "change": 1.19}, "qed": {"source": 0.42, "target": 0.48, "change": 0.06}, "drd2": {"source": 0.39, "target": 0.89, "change": 0.5}, "bbbp": {"source": 0.65, "target": 0.88, "change... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | {
"plogp": {
"source": 2.02,
"target": 3.21,
"change": 1.19
},
"qed": {
"source": 0.42,
"target": 0.48,
"change": 0.06
},
"drd2": {
"source": 0.39,
"target": 0.89,
"change": 0.5
},
"bbbp": {
"source": 0.65,
"target": 0.88,
"change": 0.23
},
"mutagenicity... | 1 | train | seen | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4f5ab255eece79e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.81, "change": 1.03}, "qed": {"source": 0.59, "target": 0.48, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.39, "target": 0.67, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.81,
"change": 1.03
},
"qed": {
"source": 0.59,
"target": 0.48,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.39,
"target": 0.67,
"change": 0.28
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f8d2ab3f4e2b0e13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1", "properties": {"plogp": {"source": 1.23, "target": 2.44, "change": 1.21}, "qed": {"source": 0.35, "target": 0.32, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.51, "target": 0.85, "change... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1nccn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 1.23,
"target": 2.44,
"change": 1.21
},
"qed": {
"source": 0.35,
"target": 0.32,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenici... | 0 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d053d4ac213b39a1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N)C2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N)C2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.22, "target": 1.44, "change": 1.22}, "qed": {"source": 0.29, "target": 0.31, "change": 0.02}, "drd2": {"source": 0.13, "target": 0.83, "change": 0.7}, "bbbp": {"source": 0.3, "target": 0.56, "chan... | bbbp+drd2+plogp | Cc1cc(N2CCC(N)C2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.22,
"target": 1.44,
"change": 1.22
},
"qed": {
"source": 0.29,
"target": 0.31,
"change": 0.02
},
"drd2": {
"source": 0.13,
"target": 0.83,
"change": 0.7
},
"bbbp": {
"source": 0.3,
"target": 0.56,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:fed14ab9179b6f71 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.6, "target": 0.95, "change": 1.55}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.05, "target": 0.31, "change": 0.26}, "bbbp": {"source": 0.53, "target": 0.82, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 0.95,
"change": 1.55
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.05,
"target": 0.31,
"change": 0.26
},
"bbbp": {
"source": 0.53,
"target": 0.82,
"change": 0.29
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d99906351b94d806 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.65, "target": 3.42, "change": 1.77}, "qed": {"source": 0.39, "target": 0.32, "change": -0.07}, "drd2": {"source": 0.16, "target": 0.75, "change": 0.59}, "bbbp": {"source": 0.68, "target": 0.89, "cha... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(NS(=O)(=O)C(C)C)CC2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.65,
"target": 3.42,
"change": 1.77
},
"qed": {
"source": 0.39,
"target": 0.32,
"change": -0.07
},
"drd2": {
"source": 0.16,
"target": 0.75,
"change": 0.59
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenici... | 0 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:725eb988e70f0c10 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.23, "target": 1.48, "change": 1.25}, "qed": {"source": 0.51, "target": 0.51, "change": 0.0}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.51, "target": 0.72, "cha... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.23,
"target": 1.48,
"change": 1.25
},
"qed": {
"source": 0.51,
"target": 0.51,
"change": 0
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.51,
"target": 0.72,
"change": 0.21
},
"mutagenicity": ... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(CC)CC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:836bf9f57ec4b139 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C1CC1", "properties": {"plogp": {"source": -0.39, "target": 1.2, "change": 1.59}, "qed": {"source": 0.86, "target": 0.88, "change": 0.02}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.46, "target": 0.7, "change": 0.24}, "mu... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C1CC1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1.2,
"change": 1.59
},
"qed": {
"source": 0.86,
"target": 0.88,
"change": 0.02
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9db21768ca2fe4f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.22, "target": 1.27, "change": 1.05}, "qed": {"source": 0.58, "target": 0.57, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.36, "target": 0.8, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.27,
"change": 1.05
},
"qed": {
"source": 0.58,
"target": 0.57,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.36,
"target": 0.8,
"change": 0.44
},
"mutagenicity":... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:58b36c60e7ad35ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.35, "change": 1.96}, "qed": {"source": 0.32, "target": 0.44, "change": 0.12}, "drd2": {"source": 0.17, "target": 0.83, "change": 0.66}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.35,
"change": 1.96
},
"qed": {
"source": 0.32,
"target": 0.44,
"change": 0.12
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.94,
"change": 0.43
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:903264a04d1773dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 </SMILES> | {"source_smiles": "CCC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12", "properties": {"plogp": {"source": -0.07, "target": 1.02, "change": 1.09}, "qed": {"source": 0.56, "target": 0.56, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.33, "target": 0.66, "cha... | bbbp+drd2+plogp | CCC(=O)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | CCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | {
"plogp": {
"source": -0.07,
"target": 1.02,
"change": 1.09
},
"qed": {
"source": 0.56,
"target": 0.56,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.33,
"target": 0.66,
"change": 0.33
},
"mutagenicity": {... | 4 | train | seen | CCC(=O)N1CCC2(CC1)CN(Cc1ccc(Cl)cc1)C(CO)c1[nH]c3cc(OC)ccc3c12 | bbbp+drd2+plogp |
mumoinstruct:train:219dbb309290e3d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.43, "target": 0.58, "change": 1.01}, "qed": {"source": 0.74, "target": 0.66, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.47, "target": 0.71, "change"... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.43,
"target": 0.58,
"change": 1.01
},
"qed": {
"source": 0.74,
"target": 0.66,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.47,
"target": 0.71,
"change": 0.24
},
"mutagenicity... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:063fbea084712be8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1", "properties": {"plogp": {"source": 0.4, "target": 1.92, "change": 1.52}, "qed": {"source": 0.39, "target": 0.54, "change": 0.15}, "drd2": {"source": 0.11, "target": 0.63, "change": 0.52}, "bbbp": {"source": 0.44, "target": 0.77, "cha... | bbbp+drd2+plogp | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1 | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 | {
"plogp": {
"source": 0.4,
"target": 1.92,
"change": 1.52
},
"qed": {
"source": 0.39,
"target": 0.54,
"change": 0.15
},
"drd2": {
"source": 0.11,
"target": 0.63,
"change": 0.52
},
"bbbp": {
"source": 0.44,
"target": 0.77,
"change": 0.33
},
"mutagenicity... | 1 | train | seen | CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(Cl)ccc45)cc3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9a5f04621c311bd7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.22, "target": 1.26, "change": 1.48}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.39, "target": 0.68, "change": 0.29}, "muta... | bbbp+drd2+plogp | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.22,
"target": 1.26,
"change": 1.48
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.39,
"target": 0.68,
"change": 0.29
},
"mutagenic... | 0 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4bdb6274ddeb246c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.52, "target": -0.08, "change": 1.44}, "qed": {"source": 0.68, "target": 0.58, "change": -0.1}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.37, "target": 0.62, "change": 0.25... | bbbp+drd2+plogp | CC(=O)NCC(=O)N1CCN(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)CC1 | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 | {
"plogp": {
"source": -1.52,
"target": -0.08,
"change": 1.44
},
"qed": {
"source": 0.68,
"target": 0.58,
"change": -0.1
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.37,
"target": 0.62,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:9db21768ca2fe4f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.22, "target": 1.43, "change": 1.21}, "qed": {"source": 0.58, "target": 0.53, "change": -0.05}, "drd2": {"source": 0.0, "target": 0.57, "change": 0.57}, "bbbp": {"source": 0.36, "target": 0.81, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.43,
"change": 1.21
},
"qed": {
"source": 0.58,
"target": 0.53,
"change": -0.05
},
"drd2": {
"source": 0,
"target": 0.57,
"change": 0.57
},
"bbbp": {
"source": 0.36,
"target": 0.81,
"change": 0.45
},
"mutagenicity"... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:6f3f5ea4648d0206 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.08, "target": 1.15, "change": 1.07}, "qed": {"source": 0.52, "target": 0.57, "change": 0.05}, "drd2": {"source": 0.15, "target": 0.46, "change": 0.31}, "bbbp": {"source": 0.57, "target": 0.84, "c... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.08,
"target": 1.15,
"change": 1.07
},
"qed": {
"source": 0.52,
"target": 0.57,
"change": 0.05
},
"drd2": {
"source": 0.15,
"target": 0.46,
"change": 0.31
},
"bbbp": {
"source": 0.57,
"target": 0.84,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a2c0aa0ddae229eb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1", "properties": {"plogp": {"source": 0.58, "target": 2.71, "change": 2.13}, "qed": {"source": 0.7, "target": 0.68, "change": -0.02}, "drd2": {"source": 0.03, "target": 0.67, "change": 0.64}, "bbbp": {"source": 0.62, "target": 0.97, "change": 0.35}, "... | bbbp+drd2+plogp | COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)C(C)C)CC3)n2)c1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 0.58,
"target": 2.71,
"change": 2.13
},
"qed": {
"source": 0.7,
"target": 0.68,
"change": -0.02
},
"drd2": {
"source": 0.03,
"target": 0.67,
"change": 0.64
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:ec71d9c684e74b4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -18.64, "change": 9.97}, "qed": {"source": 0.29, "target": 0.53, "change": 0.24}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.61,
"target": -18.64,
"change": 9.97
},
"qed": {
"source": 0.29,
"target": 0.53,
"change": 0.24
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.53,
"target": 0.93,
"change": 0.4
},
"mutagenic... | 2 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
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