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:821847ebcbd17a73 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CCCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.85, "change": 1.54}, "qed": {"source": 0.75, "target": 0.59, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | CCCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.85,
"change": 1.54
},
"qed": {
"source": 0.75,
"target": 0.59,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCCN(Cc1cccc(F)c1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:3541ccaeaecc6fcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C", "properties": {"plogp": {"source": -0.22, "target": 3.22, "change": 3.44}, "qed": {"source": 0.25, "target": 0.15, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.07, "target": 0.... | bbbp+drd2+plogp | COC1C(O)C(O)C(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": -0.22,
"target": 3.22,
"change": 3.44
},
"qed": {
"source": 0.25,
"target": 0.15,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.07,
"target": 0.58,
"change": 0.51
},
"mutagenici... | 1 | train | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:799db97c2ac247f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.84, "change": 1.27}, "qed": {"source": 0.28, "target": 0.43, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.93, "... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.84,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.43,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"mutagenicit... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:43b12e0fe135d627 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -21.13, "change": 8.06}, "qed": {"source": 0.37, "target": 0.72, "change": 0.35}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.55, "t... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | {
"plogp": {
"source": -29.19,
"target": -21.13,
"change": 8.06
},
"qed": {
"source": 0.37,
"target": 0.72,
"change": 0.35
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.55,
"target": 0.95,
"change": 0.4
},
"mutageni... | 5 | train | seen | CN1C(=O)CCC2=C1C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2 | bbbp+drd2+plogp |
mumoinstruct:train:f3856d235b1c8f33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 0.58, "change": 2.1}, "qed": {"source": 0.3, "target": 0.66, "change": 0.36}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.5, "target": 0.71, "change": 0.21}, "... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 0.58,
"change": 2.1
},
"qed": {
"source": 0.3,
"target": 0.66,
"change": 0.36
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.5,
"target": 0.71,
"change": 0.21
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:35121f568fa548f0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.78, "target": -0.1, "change": 1.68}, "qed": {"source": 0.6, "target": 0.64, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.18, "target": 0.57, "change": ... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.78,
"target": -0.1,
"change": 1.68
},
"qed": {
"source": 0.6,
"target": 0.64,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.18,
"target": 0.57,
"change": 0.39
},
"mutagenicit... | 0 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(C(C)(C)O)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:96b16bf303d23801 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3nnc4ccccc43)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3nnc4ccccc43)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.87, "target": 2.19, "change": 1.32}, "qed": {"source": 0.56, "target": 0.66, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.6, "target": 0.81, "change": 0.21}, "muta... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3nnc4ccccc43)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.87,
"target": 2.19,
"change": 1.32
},
"qed": {
"source": 0.56,
"target": 0.66,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:8473608681a69c05 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21 </SMILES> | {"source_smiles": "O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21", "properties": {"plogp": {"source": -2.15, "target": -0.98, "change": 1.17}, "qed": {"source": 0.56, "target": 0.57, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.53, "target": 0.78, "change": 0.25}, "... | bbbp+drd2+plogp | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21 | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21 | {
"plogp": {
"source": -2.15,
"target": -0.98,
"change": 1.17
},
"qed": {
"source": 0.56,
"target": 0.57,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"mutagenic... | 4 | train | seen | O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21 | bbbp+drd2+plogp |
mumoinstruct:train:2fd627e987a062b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.68, "target": 0.6, "change": 2.28}, "qed": {"source": 0.63, "target": 0.51, "change": -0.12}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0... | bbbp+drd2+plogp | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 | {
"plogp": {
"source": -1.68,
"target": 0.6,
"change": 2.28
},
"qed": {
"source": 0.63,
"target": 0.51,
"change": -0.12
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:6404632d83723e8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)cc1", "properties": {"plogp": {"source": 2.72, "target": 3.87, "change": 1.15}, "qed": {"source": 0.23, "target": 0.17, "change": -0.06}, "drd2": {"source": 0.16, "target": 0.38, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.7,... | bbbp+drd2+plogp | Cc1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)cc1 | CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 | {
"plogp": {
"source": 2.72,
"target": 3.87,
"change": 1.15
},
"qed": {
"source": 0.23,
"target": 0.17,
"change": -0.06
},
"drd2": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CN1CCN(CCCN(Cc2csc(-c3ccc(CNCc4ccccc4)cc3)n2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ba22a9e758333482 | 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> CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 </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": 0.8, "change": 1.65}, "qed": {"source": 0.37, "target": 0.41, "change": 0.04}, "drd2": {"source": 0.02, "target": 0.29, "change": 0.27}, "bbbp": {"source": 0.41, "tar... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 | {
"plogp": {
"source": -0.85,
"target": 0.8,
"change": 1.65
},
"qed": {
"source": 0.37,
"target": 0.41,
"change": 0.04
},
"drd2": {
"source": 0.02,
"target": 0.29,
"change": 0.27
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenicit... | 1 | train | seen | CCN(CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 | bbbp+drd2+plogp |
mumoinstruct:train:c4b842f834894cfd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water ... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -25.95, "change": 1.89}, "qed": {"source": 0.35, "target": 0.6, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.73,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.95,
"change": 1.89
},
"qed": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:4ee2b5c5c0346022 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase 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)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -2.38, "target": 0.58, "change": 2.96}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.71, "change... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)C=CC(=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -2.38,
"target": 0.58,
"change": 2.96
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.71,
"change": 0.26
},
"mutagenicity"... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:367a594c794209f6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)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(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 0.57, "change": 1.12}, "qed": {"source": 0.6, "target": 0.53, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.31, "change": 0.25}, "bbbp": {"source": 0.43, "target": 0.71, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.57,
"change": 1.12
},
"qed": {
"source": 0.6,
"target": 0.53,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.31,
"change": 0.25
},
"bbbp": {
"source": 0.43,
"target": 0.71,
"change": 0.28
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:711a6c68d8794bc9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 1.75, "change": 1.12}, "qed": {"source": 0.51, "target": 0.39, "change": -0.12}, "drd2": {"source": 0.1, "target": 0.8, "change": 0.7}, "bbbp": {"source": 0.58, "target": 0.9, "change": 0.32},... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 1.75,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.39,
"change": -0.12
},
"drd2": {
"source": 0.1,
"target": 0.8,
"change": 0.7
},
"bbbp": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"mutagenicity":... | 4 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:5aa39306193b9bd5 | 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)NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.7, "target": 0.32, "change": 8.02}, "qed": {"source": 0.58, "target": 0.9, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.82, "cha... | bbbp+drd2+plogp | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -7.7,
"target": 0.32,
"change": 8.02
},
"qed": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenicity... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:ff6db7a33b823f8a | 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)C2O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C2O)C=CC3C1C5", "properties": {"plogp": {"source": -29.52, "target": -27.85, "change": 1.67}, "qed": {"source": 0.48, "target": 0.7, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.62, "change": 0.59}, "bbbp": {"source": 0.59, "target": 0.96, "change": ... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C2O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -29.52,
"target": -27.85,
"change": 1.67
},
"qed": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.62,
"change": 0.59
},
"bbbp": {
"source": 0.59,
"target": 0.96,
"change": 0.37
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:56c6317ec28406bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partitio... | <SMILES> COc1cc(C(=O)NC2CCN(C3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2", "properties": {"plogp": {"source": 1.07, "target": 2.35, "change": 1.28}, "qed": {"source": 0.33, "target": 0.3, "change": -0.03}, "drd2": {"source": 0.1, "target": 0.4, "change": 0.3}, "bbbp": {"source": 0.47, "target": 0.7... | bbbp+drd2+plogp | COc1cc(C(=O)NCC(=O)N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | COc1cc(C(=O)NC2CCN(C3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | {
"plogp": {
"source": 1.07,
"target": 2.35,
"change": 1.28
},
"qed": {
"source": 0.33,
"target": 0.3,
"change": -0.03
},
"drd2": {
"source": 0.1,
"target": 0.4,
"change": 0.3
},
"bbbp": {
"source": 0.47,
"target": 0.79,
"change": 0.32
},
"mutagenicity":... | 2 | train | seen | COc1cc(C(=O)NC2CCN(C3CC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1Cl)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:63ac1612453019c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21", "properties": {"plogp": {"source": -0.58, "target": 1.14, "change": 1.72}, "qed": {"source": 0.85, "target": 0.7, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.39, "target": 0.63, "change": 0.24}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(=O)O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.58,
"target": 1.14,
"change": 1.72
},
"qed": {
"source": 0.85,
"target": 0.7,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.39,
"target": 0.63,
"change": 0.24
},
"mutagenicity"... | 4 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:996519636dbf199d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.07, "target": 2.36, "change": 2.29}, "qed": {"source": 0.89, "target": 0.3, "change": -0.59}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.23, "target": 0.7, "change": 0.47}, "mutagenic... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.07,
"target": 2.36,
"change": 2.29
},
"qed": {
"source": 0.89,
"target": 0.3,
"change": -0.59
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.23,
"target": 0.7,
"change": 0.47
},
"mutagenicity": ... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:778a6b058c66efc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -5.79, "target": 0.35, "change": 6.14}, "qed": {"source": 0.6, "target": 0.76, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.18, "target": 0.55, "change": 0.37}, ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -5.79,
"target": 0.35,
"change": 6.14
},
"qed": {
"source": 0.6,
"target": 0.76,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.18,
"target": 0.55,
"change": 0.37
},
"mutagenicity":... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:04f66b229704b560 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.51, "target": 1.81, "change": 1.3}, "qed": {"source": 0.76, "target": 0.75, "change": -0.01}, "drd2": {"source": 0.07, "target": 0.51, "change": 0.44}, "bbbp": {"source": 0.65, "target": 0.86, "change": 0.21}, "mutagen... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3ccncn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.51,
"target": 1.81,
"change": 1.3
},
"qed": {
"source": 0.76,
"target": 0.75,
"change": -0.01
},
"drd2": {
"source": 0.07,
"target": 0.51,
"change": 0.44
},
"bbbp": {
"source": 0.65,
"target": 0.86,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(F)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:94750ebfe4146d7c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1", "properties": {"plogp": {"source": 0.11, "target": 1.27, "change": 1.16}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.49, "target": 0.95, "change": 0.46}, "mutag... | bbbp+drd2+plogp | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1 | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.11,
"target": 1.27,
"change": 1.16
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"mutagenicit... | 4 | train | seen | NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a157d140e8879d2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.16, "target": 1.84, "change": 1.68}, "qed": {"source": 0.71, "target": 0.69, "change": -0.02}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38}, "... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.16,
"target": 1.84,
"change": 1.68
},
"qed": {
"source": 0.71,
"target": 0.69,
"change": -0.02
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicity"... | 5 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dc6f566dc919ad59 | 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)NCC3CCN(C)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": 0.98, "change": 1.2}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.39, "target": 0.72, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.98,
"change": 1.2
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.39,
"target": 0.72,
"change": 0.33
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)NCC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:0705b5594fb7736d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1", "properties": {"plogp": {"source": -0.08, "target": 1.23, "change": 1.31}, "qed": {"source": 0.64, "target": 0.69, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.73, "change": 0.72}, "bbbp": {"source": 0.57, "target": 0.94, "change... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCOC2)CC1 | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | {
"plogp": {
"source": -0.08,
"target": 1.23,
"change": 1.31
},
"qed": {
"source": 0.64,
"target": 0.69,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.73,
"change": 0.72
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutagenici... | 0 | train | seen | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1654f3fcb3f22399 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 </SMILES> | {"source_smiles": "CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1", "properties": {"plogp": {"source": 1.26, "target": 2.58, "change": 1.32}, "qed": {"source": 0.69, "target": 0.55, "change": -0.14}, "drd2": {"source": 0.23, "target": 0.49, "change": 0.26}, "bbbp": {"source": 0.54, "target": 0.84, "change": 0.3}, "... | bbbp+drd2+plogp | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)CO)cc2)cc1 | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 | {
"plogp": {
"source": 1.26,
"target": 2.58,
"change": 1.32
},
"qed": {
"source": 0.69,
"target": 0.55,
"change": -0.14
},
"drd2": {
"source": 0.23,
"target": 0.49,
"change": 0.26
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicit... | 5 | train | seen | CC1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 | 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(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.2, "change": 1.4}, "qed": {"source": 0.34, "target": 0.63, "change": 0.29}, "drd2": {"source": 0.06, "target": 0.63, "change": 0.57}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20.2,
"change": 1.4
},
"qed": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"drd2": {
"source": 0.06,
"target": 0.63,
"change": 0.57
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 4 | train | seen | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:b7619db5350632c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.79, "change": 1.06}, "qed": {"source": 0.69, "target": 0.74, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.99, "change": 0.97}, "bbbp": {"source": 0.68, "target": 0.95, "change": 0.27}, "m... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 0.79,
"change": 1.06
},
"qed": {
"source": 0.69,
"target": 0.74,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.99,
"change": 0.97
},
"bbbp": {
"source": 0.68,
"target": 0.95,
"change": 0.27
},
"mutagenici... | 5 | train | seen | COc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:45b6d591e36c7854 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1 </SMILES> | {"source_smiles": "COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2", "properties": {"plogp": {"source": 0.34, "target": 2.5, "change": 2.16}, "qed": {"source": 0.26, "target": 0.19, "change": -0.07}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.48, "target": 0.69, "chan... | bbbp+drd2+plogp | COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2 | CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1 | {
"plogp": {
"source": 0.34,
"target": 2.5,
"change": 2.16
},
"qed": {
"source": 0.26,
"target": 0.19,
"change": -0.07
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.48,
"target": 0.69,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b9f310d94b1ba565 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 2.68, "change": 1.01}, "qed": {"source": 0.54, "target": 0.58, "change": 0.04}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mu... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.68,
"change": 1.01
},
"qed": {
"source": 0.54,
"target": 0.58,
"change": 0.04
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity... | 4 | train | seen | CN1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5e39e95550c542d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2N </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.12, "change": 1.88}, "qed": {"source": 0.59, "target": 0.76, "change": 0.17}, "drd2": {"source": 0.09, "target": 0.4, "change": 0.31}, "bbbp": {"source": 0.45, "target": 0.84, "change": 0.39}, "mutagenicity":... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | {
"plogp": {
"source": -1.76,
"target": 0.12,
"change": 1.88
},
"qed": {
"source": 0.59,
"target": 0.76,
"change": 0.17
},
"drd2": {
"source": 0.09,
"target": 0.4,
"change": 0.31
},
"bbbp": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2N | bbbp+drd2+plogp |
mumoinstruct:train:d19f9955cb127f37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1", "properties": {"plogp": {"source": 1.4, "target": 2.43, "change": 1.03}, "qed": {"source": 0.65, "target": 0.66, "change": 0.01}, "drd2": {"source": 0.39, "target": 0.71, "change": 0.32}, "bbbp": {"source": 0.68, "target": 0.93, "change": 0.25}, "mutageni... | bbbp+drd2+plogp | OCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 | CCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.43,
"change": 1.03
},
"qed": {
"source": 0.65,
"target": 0.66,
"change": 0.01
},
"drd2": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"bbbp": {
"source": 0.68,
"target": 0.93,
"change": 0.25
},
"mutagenicity... | 5 | train | seen | CCCN1CCN(c2nccc(NC(c3ccccc3)c3ccccc3)n2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d58f8d3ad37e4043 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": 0.3, "target": 1.3, "change": 1.0}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.35, "target": 0.6, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.62, "change": 0.26}, "mutagenicity": {"s... | bbbp+drd2+plogp | O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.3,
"change": 1
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicity": {
... | 4 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:8bb65c977c73a966 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCl)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCl)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.55, "target": 2.36, "change": 1.81}, "qed": {"source": 0.78, "target": 0.3, "change": -0.48}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.48, "target": 0.7, "change": 0.22}, ... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCl)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.55,
"target": 2.36,
"change": 1.81
},
"qed": {
"source": 0.78,
"target": 0.3,
"change": -0.48
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.48,
"target": 0.7,
"change": 0.22
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccc(CN5CCN(c6ccccc6F)CC5)cc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:8362ee2652ba8a60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "properties": {"plogp": {"source": -0.34, "target": 0.73, "change": 1.07}, "qed": {"source": 0.8, "target": 0.87, "change": 0.07}, "drd2": {"source": 0.13, "target": 0.38, "change": 0.25}, "bbbp": {"source": 0.59, "target": 0.92, "change": 0.33}, "mut... | bbbp+drd2+plogp | CCn1cc(C(=O)NCCO)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.34,
"target": 0.73,
"change": 1.07
},
"qed": {
"source": 0.8,
"target": 0.87,
"change": 0.07
},
"drd2": {
"source": 0.13,
"target": 0.38,
"change": 0.25
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:5c1770e9d89373ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4csc(C)n4)c4ccccc43)CC2)C(C)C)c1 </SMILES> | {"source_smiles": "COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 2.43, "change": 1.8}, "qed": {"source": 0.37, "target": 0.24, "change": -0.13}, "drd2": {"source": 0.06, "target": 0.31, "change": 0.25}, "bbbp": {"source": 0.39, "target": 0.71, "ch... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4csc(C)n4)c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 2.43,
"change": 1.8
},
"qed": {
"source": 0.37,
"target": 0.24,
"change": -0.13
},
"drd2": {
"source": 0.06,
"target": 0.31,
"change": 0.25
},
"bbbp": {
"source": 0.39,
"target": 0.71,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4csc(C)n4)c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:6411d1b639aac2c1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(CC(=O)N3CCNC(=O)C3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Cc1cc(Cl)ccc1C1c2c(nn(CCN3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C </SMILES> | {"source_smiles": "Cc1cc(Cl)ccc1C1c2c(nn(CC(=O)N3CCNC(=O)C3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C", "properties": {"plogp": {"source": 1.15, "target": 2.21, "change": 1.06}, "qed": {"source": 0.5, "target": 0.39, "change": -0.11}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.68, "target": 0.96,... | bbbp+drd2+plogp | Cc1cc(Cl)ccc1C1c2c(nn(CC(=O)N3CCNC(=O)C3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | Cc1cc(Cl)ccc1C1c2c(nn(CCN3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | {
"plogp": {
"source": 1.15,
"target": 2.21,
"change": 1.06
},
"qed": {
"source": 0.5,
"target": 0.39,
"change": -0.11
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | Cc1cc(Cl)ccc1C1c2c(nn(CCN3CCN(C)CC3)c2C(C)C)C(=O)N1c1cc(Cl)ccc1C | bbbp+drd2+plogp |
mumoinstruct:train:07d8c22e637b8281 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)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(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 4.2, "change": 2.28}, "qed": {"source": 0.31, "target": 0.3, "change": -0.01}, "drd2": {"source": 0.26, "target": 0.71, "change": 0.45}, "bbbp": {"source": 0.55, "target":... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 4.2,
"change": 2.28
},
"qed": {
"source": 0.31,
"target": 0.3,
"change": -0.01
},
"drd2": {
"source": 0.26,
"target": 0.71,
"change": 0.45
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ccccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:dbd4f5cd93c927d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C(=O)O)NCCc2cc(O)c(O)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response ... | <SMILES> CC1(C)NCCc2cc(O)c(O)cc21 </SMILES> | {"source_smiles": "CC1(C(=O)O)NCCc2cc(O)c(O)cc21", "properties": {"plogp": {"source": -1.54, "target": -0.33, "change": 1.21}, "qed": {"source": 0.52, "target": 0.55, "change": 0.03}, "drd2": {"source": 0.49, "target": 0.73, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.67, "change": 0.22}, "mutagenicity": {"so... | bbbp+drd2+plogp | CC1(C(=O)O)NCCc2cc(O)c(O)cc21 | CC1(C)NCCc2cc(O)c(O)cc21 | {
"plogp": {
"source": -1.54,
"target": -0.33,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.55,
"change": 0.03
},
"drd2": {
"source": 0.49,
"target": 0.73,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"mutagenic... | 2 | train | seen | CC1(C)NCCc2cc(O)c(O)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:a9b4ccc2aad3457b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.6, "change": 1.02}, "qed": {"source": 0.47, "target": 0.68, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.57, "target": 0.93, "change": 0.36... | bbbp+drd2+plogp | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.6,
"change": 1.02
},
"qed": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.57,
"target": 0.93,
"change": 0.36
},
"mutagenicity": ... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:a4b035c4c182cf4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.23, "target": 1.49, "change": 1.72}, "qed": {"source": 0.78, "target": 0.85, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.41, "change": 0.41}, "bbbp": {"source": 0.64, "target": 0.92, "change": 0.28}, "mutagenicity": {"s... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COc2ccc(Cl)cc2)CC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.23,
"target": 1.49,
"change": 1.72
},
"qed": {
"source": 0.78,
"target": 0.85,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.41,
"change": 0.41
},
"bbbp": {
"source": 0.64,
"target": 0.92,
"change": 0.28
},
"mutagenicity"... | 5 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:59df52474beb8dd6 | 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> Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.95, "change": 2.66}, "qed": {"source": 0.29, "target": 0.6, "change": 0.31}, "drd2": {"source": 0.03, "target": 0.98, "change": 0.95}, "bbbp": {"source... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.95,
"change": 2.66
},
"qed": {
"source": 0.29,
"target": 0.6,
"change": 0.31
},
"drd2": {
"source": 0.03,
"target": 0.98,
"change": 0.95
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:074aad16a47f0040 | 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)c4ccc(F)cc4)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)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.56, "target": 1.67, "change": 1.11}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.14, "target": 0.56, "change... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.56,
"target": 1.67,
"change": 1.11
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.14,
"target": 0.56,
"change": 0.42
},
"mutagenicity": ... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:ac5e6f929c60461c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CSc3ccccc3)CC2)n(C)c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n(C)c1=O </SMILES> | {"source_smiles": "Cn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CSc3ccccc3)CC2)n(C)c1=O", "properties": {"plogp": {"source": -1.1, "target": 0.64, "change": 1.74}, "qed": {"source": 0.46, "target": 0.39, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21... | bbbp+drd2+plogp | Cn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CSc3ccccc3)CC2)n(C)c1=O | Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n(C)c1=O | {
"plogp": {
"source": -1.1,
"target": 0.64,
"change": 1.74
},
"qed": {
"source": 0.46,
"target": 0.39,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenici... | 1 | train | seen | Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n(C)c1=O | bbbp+drd2+plogp |
mumoinstruct:train:036849b75491a42b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octano... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -25.97, "change": 3.21}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -25.97,
"change": 3.21
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:0a5d0f57737ea479 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.31, "change": 1.12}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | bbbp+drd2+plogp | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.31,
"change": 1.12
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:cab36b372dab3a33 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 </SMILES> | {"source_smiles": "CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.02, "change": 1.13}, "qed": {"source": 0.76, "target": 0.79, "change": 0.03}, "drd2": {"source": 0.28, "target": 0.67, "change": 0.39}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutageni... | bbbp+drd2+plogp | CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1 | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.02,
"change": 1.13
},
"qed": {
"source": 0.76,
"target": 0.79,
"change": 0.03
},
"drd2": {
"source": 0.28,
"target": 0.67,
"change": 0.39
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenici... | 2 | train | seen | N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:92fb43c522e489d7 | 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)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": 0.32, "change": 1.81}, "qed": {"source": 0.53, "target": 0.9, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.5... | 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)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.49,
"target": 0.32,
"change": 1.81
},
"qed": {
"source": 0.53,
"target": 0.9,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | bbbp+drd2+plogp |
mumoinstruct:train:ed143cdac1ec6e65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 </SMILES> | {"source_smiles": "CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1", "properties": {"plogp": {"source": -0.44, "target": 1.01, "change": 1.45}, "qed": {"source": 0.28, "target": 0.45, "change": 0.17}, "drd2": {"source": 0.19, "target": 0.91, "change": 0.72}, "bbbp": {"source": 0.17, ... | bbbp+drd2+plogp | CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NCC(O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | {
"plogp": {
"source": -0.44,
"target": 1.01,
"change": 1.45
},
"qed": {
"source": 0.28,
"target": 0.45,
"change": 0.17
},
"drd2": {
"source": 0.19,
"target": 0.91,
"change": 0.72
},
"bbbp": {
"source": 0.17,
"target": 0.61,
"change": 0.44
},
"mutagenici... | 0 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | bbbp+drd2+plogp |
mumoinstruct:train:d319087f792e332c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CC(C)C(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 1.08, "target": 2.18, "change": 1.1}, "qed": {"source": 0.62, "target": 0.71, "change": 0.09}, "drd2": {"source": 0.09, "target": 0.9, "change": 0.81}, "bbbp": {"source": 0.47, "target": 0.88, "change": 0.41}, ... | bbbp+drd2+plogp | CC(C)C(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 1.08,
"target": 2.18,
"change": 1.1
},
"qed": {
"source": 0.62,
"target": 0.71,
"change": 0.09
},
"drd2": {
"source": 0.09,
"target": 0.9,
"change": 0.81
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity"... | 5 | train | seen | CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:f9e1b7d16a754ffc | 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)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <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)C3)nc21", "properties": {"plogp": {"source": -0.72, "target": 1.14, "change": 1.86}, "qed": {"source": 0.85, "target": 0.7, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.36, "target": 0.63, "change": 0.27}, "mutageni... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.72,
"target": 1.14,
"change": 1.86
},
"qed": {
"source": 0.85,
"target": 0.7,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.36,
"target": 0.63,
"change": 0.27
},
"mutagenicity"... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:7f78d66cc13ec4f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "N#Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1", "properties": {"plogp": {"source": -0.08, "target": 0.93, "change": 1.01}, "qed": {"source": 0.65, "target": 0.62, "change": -0.03}, "drd2": {"source": 0.25, "target": 0.56, "change": 0.31}, "bbbp": {"source": 0.58, "target": 0.82, "change": 0.24},... | bbbp+drd2+plogp | N#Cc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.08,
"target": 0.93,
"change": 1.01
},
"qed": {
"source": 0.65,
"target": 0.62,
"change": -0.03
},
"drd2": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"bbbp": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"mutagenic... | 5 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:294a9dfb736a05e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": -1.3, "change": 3.21}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.26, "change": 0.22}, "bbbp": {"source": 0.15, "target": 0.53, "change": 0.38}, "mut... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": -1.3,
"change": 3.21
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.26,
"change": 0.22
},
"bbbp": {
"source": 0.15,
"target": 0.53,
"change": 0.38
},
"mutagenici... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN4CCC3C4)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:1eebf1a3b8989a4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.78, "target": -0.0, "change": 1.78}, "qed": {"source": 0.6, "target": 0.65, "change": 0.05}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.18, "target": 0.81, "change": ... | bbbp+drd2+plogp | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CC(O)C(O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.78,
"target": 0,
"change": 1.78
},
"qed": {
"source": 0.6,
"target": 0.65,
"change": 0.05
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.18,
"target": 0.81,
"change": 0.63
},
"mutagenicity":... | 2 | train | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dc2aff710550e02e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.51, "change": 9.3}, "qed": {"source": 0.26, "target": 0.5, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.95, "change": 0.91}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.51,
"change": 9.3
},
"qed": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.95,
"change": 0.91
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagenic... | 4 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:09d079aa5c14291e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 </SMILES> | {"source_smiles": "OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1", "properties": {"plogp": {"source": 1.67, "target": 2.93, "change": 1.26}, "qed": {"source": 0.54, "target": 0.39, "change": -0.15}, "drd2": {"source": 0.04, "target": 0.58, "change": 0.54}, "bbbp": {"source": 0.64, "target": 0.85, "change": 0.21}, "... | bbbp+drd2+plogp | OC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1 | CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | {
"plogp": {
"source": 1.67,
"target": 2.93,
"change": 1.26
},
"qed": {
"source": 0.54,
"target": 0.39,
"change": -0.15
},
"drd2": {
"source": 0.04,
"target": 0.58,
"change": 0.54
},
"bbbp": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"mutagenici... | 2 | train | seen | CN1CCN(CC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0b27fc8db227f7a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.49, "change": 1.56}, "qed": {"source": 0.61, "target": 0.85, "change": 0.24}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.42, "target": 0.92, "change": 0.... | bbbp+drd2+plogp | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.07,
"target": 1.49,
"change": 1.56
},
"qed": {
"source": 0.61,
"target": 0.85,
"change": 0.24
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"mutagenicit... | 2 | train | seen | OC(COc1ccc(Cl)cc1)CN1CCN(c2ccc(F)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:84f1a6387faed7a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.08, "change": 1.1}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.28, "target": 0.93, "change": 0.65}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21},... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.08,
"change": 1.1
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 0 | train | seen | CS(=O)(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:40afa71a98c8d52a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 </SMILES> | {"source_smiles": "CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1", "properties": {"plogp": {"source": 0.06, "target": 2.03, "change": 1.97}, "qed": {"source": 0.75, "target": 0.67, "change": -0.08}, "drd2": {"source": 0.4, "target": 1.0, "change": 0.6}, "bbbp": {"source": 0.57, "target": 0.95, "change": 0.38}, "m... | bbbp+drd2+plogp | CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1 | O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 | {
"plogp": {
"source": 0.06,
"target": 2.03,
"change": 1.97
},
"qed": {
"source": 0.75,
"target": 0.67,
"change": -0.08
},
"drd2": {
"source": 0.4,
"target": 1,
"change": 0.6
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagenicity": ... | 0 | train | seen | O=c1[nH]c2ccc(OCCN3CCC(c4ccccc4)CC3)cc2c2c1CCCN2 | bbbp+drd2+plogp |
mumoinstruct:train:66181f8d0209eccc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO </SMILES> | {"source_smiles": "O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO", "properties": {"plogp": {"source": 0.44, "target": 2.34, "change": 1.9}, "qed": {"source": 0.2, "target": 0.26, "change": 0.06}, "drd2": {"source": 0.06, "target": 0.53, "change": 0.47}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mut... | bbbp+drd2+plogp | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)C(CO)CO)cc1)NO | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO | {
"plogp": {
"source": 0.44,
"target": 2.34,
"change": 1.9
},
"qed": {
"source": 0.2,
"target": 0.26,
"change": 0.06
},
"drd2": {
"source": 0.06,
"target": 0.53,
"change": 0.47
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity"... | 2 | train | seen | O=C(C=Cc1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO | bbbp+drd2+plogp |
mumoinstruct:train:cb9ec61725d2d74a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2", "properties": {"plogp": {"source": 1.91, "target": 3.09, "change": 1.18}, "qed": {"source": 0.37, "target": 0.42, "change": 0.05}, "drd2": {"source": 0.05, "target": 0.57, "change": 0.52}, "bbbp": {"source": 0.66, "target": 0.88, "ch... | bbbp+drd2+plogp | O=C(Nc1ccc(-n2nccn2)nc1)N1CCC2(CC1)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)C2 | O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | {
"plogp": {
"source": 1.91,
"target": 3.09,
"change": 1.18
},
"qed": {
"source": 0.37,
"target": 0.42,
"change": 0.05
},
"drd2": {
"source": 0.05,
"target": 0.57,
"change": 0.52
},
"bbbp": {
"source": 0.66,
"target": 0.88,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | O=C(Nc1cccnc1Cl)N1CC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:6640cec16a0db419 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": -0.2, "target": 1.0, "change": 1.2}, "qed": {"source": 0.28, "target": 0.39, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.49, "target": 0.75, "change": 0... | bbbp+drd2+plogp | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": -0.2,
"target": 1,
"change": 1.2
},
"qed": {
"source": 0.28,
"target": 0.39,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.49,
"target": 0.75,
"change": 0.26
},
"mutagenicity": ... | 2 | train | seen | C=CCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:3d64a59798ebc0f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN(CC)C1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 </SMILES> | {"source_smiles": "CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1", "properties": {"plogp": {"source": 1.83, "target": 3.69, "change": 1.86}, "qed": {"source": 0.52, "target": 0.33, "change": -0.19}, "drd2": {"source": 0.2, "target": 0.51, "change": 0.31}, "bbbp": {"source": 0.6, "target": 0.8, "change"... | bbbp+drd2+plogp | CN1CCN(C(=O)CNc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 | CCN(CC)C1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 | {
"plogp": {
"source": 1.83,
"target": 3.69,
"change": 1.86
},
"qed": {
"source": 0.52,
"target": 0.33,
"change": -0.19
},
"drd2": {
"source": 0.2,
"target": 0.51,
"change": 0.31
},
"bbbp": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | CCN(CC)C1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc(O)c(Cl)c4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2778b116d41c25ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)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)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 0.9, "change": 1.16}, "qed": {"source": 0.53, "target": 0.59, "change": 0.06}, "drd2": {"source": 0.2, "target": 0.46, "change": 0.26}, "bbbp": {"source": 0.39, "target": 0.83, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 0.9,
"change": 1.16
},
"qed": {
"source": 0.53,
"target": 0.59,
"change": 0.06
},
"drd2": {
"source": 0.2,
"target": 0.46,
"change": 0.26
},
"bbbp": {
"source": 0.39,
"target": 0.83,
"change": 0.44
},
"mutagenicity... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e9bea5d09b44cacb | 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)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coef... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1", "properties": {"plogp": {"source": 2.41, "target": 3.78, "change": 1.37}, "qed": {"source": 0.27, "target": 0.34, "change": 0.07}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.48, "target": 0.8, "... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C(N)C(C)C)CC1 | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 2.41,
"target": 3.78,
"change": 1.37
},
"qed": {
"source": 0.27,
"target": 0.34,
"change": 0.07
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.48,
"target": 0.8,
"change": 0.32
},
"mutagenicity... | 0 | train | seen | CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ab77c400eebcbc9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Nc1nc(-c2ccc(CN)cc2)cc2ncn(C)c(=O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)Nc1nc(-c2ccc(CN)cc2)cc2ncn(C)c(=O)c12", "properties": {"plogp": {"source": 0.76, "target": 1.84, "change": 1.08}, "qed": {"source": 0.77, "target": 0.69, "change": -0.08}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.72, "target": 0.93, "change": 0.21}, "mutageni... | bbbp+drd2+plogp | CC(C)Nc1nc(-c2ccc(CN)cc2)cc2ncn(C)c(=O)c12 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | {
"plogp": {
"source": 0.76,
"target": 1.84,
"change": 1.08
},
"qed": {
"source": 0.77,
"target": 0.69,
"change": -0.08
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"mutagenicity"... | 5 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ed5fdf27c3d47b72 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)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(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.36, "change": 1.26}, "qed": {"source": 0.51, "target": 0.43, "change": -0.08}, "drd2": {"source": 0.16, "target": 0.71, "change": 0.55}, "bbbp": {"source": 0.71, "target": 0.94, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.36,
"change": 1.26
},
"qed": {
"source": 0.51,
"target": 0.43,
"change": -0.08
},
"drd2": {
"source": 0.16,
"target": 0.71,
"change": 0.55
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicit... | 1 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:6e3b14d96b8bb0e3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 2.18, "target": 3.39, "change": 1.21}, "qed": {"source": 0.21, "target": 0.24, "change": 0.03}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.39, "target": 0.75, "ch... | bbbp+drd2+plogp | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(NC5CCNC5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 2.18,
"target": 3.39,
"change": 1.21
},
"qed": {
"source": 0.21,
"target": 0.24,
"change": 0.03
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.39,
"target": 0.75,
"change": 0.36
},
"mutagenicit... | 0 | train | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4ccc(CN5CCN(C)CC5)cc4)c3c2)cc(Cl)c1O | bbbp+drd2+plogp |
mumoinstruct:train:22c413cfcea2f0d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <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(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1", "properties": {"plogp": {"source": 0.63, "target": 1.9, "change": 1.27}, "qed": {"source": 0.37, "target": 0.55, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.7, "change": 0.64}, "bbbp": {"source": 0.39, "target": 0.82, "chan... | bbbp+drd2+plogp | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(=O)NCCO)c4ccccc43)CC2)C(C)C)c1 | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | {
"plogp": {
"source": 0.63,
"target": 1.9,
"change": 1.27
},
"qed": {
"source": 0.37,
"target": 0.55,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.7,
"change": 0.64
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity"... | 2 | train | seen | COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1 | bbbp+drd2+plogp |
mumoinstruct:train:d56ffc2153648bb9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partiti... | <SMILES> COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1", "properties": {"plogp": {"source": 0.46, "target": 2.06, "change": 1.6}, "qed": {"source": 0.31, "target": 0.34, "change": 0.03}, "drd2": {"source": 0.07, "target": 0.27, "change": 0.2}, "bbbp": {"source": 0.32, "target": 0... | bbbp+drd2+plogp | COc1ccc(-n2nc(-c3nnn[nH]3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | {
"plogp": {
"source": 0.46,
"target": 2.06,
"change": 1.6
},
"qed": {
"source": 0.31,
"target": 0.34,
"change": 0.03
},
"drd2": {
"source": 0.07,
"target": 0.27,
"change": 0.2
},
"bbbp": {
"source": 0.32,
"target": 0.62,
"change": 0.3
},
"mutagenicity":... | 0 | train | seen | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)C4)cc2)CC3)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:83ad6cfb26bb98c6 | 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(C)NC(C)C3)c(F)c21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(F)c21", "properties": {"plogp": {"source": -0.56, "target": 1.58, "change": 2.14}, "qed": {"source": 0.87, "target": 0.68, "change": -0.19}, "drd2": {"source": 0.02, "target": 0.74, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0.27},... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.56,
"target": 1.58,
"change": 2.14
},
"qed": {
"source": 0.87,
"target": 0.68,
"change": -0.19
},
"drd2": {
"source": 0.02,
"target": 0.74,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenic... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | bbbp+drd2+plogp |
mumoinstruct:train:51df8867d9eed815 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.42, "change": 1.27}, "qed": {"source": 0.28, "target": 0.44, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.72, "chang... | bbbp+drd2+plogp | O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | {
"plogp": {
"source": 0.15,
"target": 1.42,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.44,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenicit... | 5 | train | seen | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | bbbp+drd2+plogp |
mumoinstruct:train:9f63708e68a36e5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1", "properties": {"plogp": {"source": -1.77, "target": -0.64, "change": 1.13}, "qed": {"source": 0.51, "target": 0.57, "change": 0.06}, "drd2": {"source": 0.17, "target": 0.42, "change": 0.25}, "bbbp": {"source": 0.77, "target": 0.98, "ch... | bbbp+drd2+plogp | O=C(NC1CCN(S(=O)(=O)c2ccccc2O)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 | O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 | {
"plogp": {
"source": -1.77,
"target": -0.64,
"change": 1.13
},
"qed": {
"source": 0.51,
"target": 0.57,
"change": 0.06
},
"drd2": {
"source": 0.17,
"target": 0.42,
"change": 0.25
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenic... | 1 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)N1CCCN(Cc2ccc3cc(F)ccc3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:35a552db226e1147 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.78, "change": 1.26}, "qed": {"source": 0.54, "target": 0.55, "change": 0.01}, "drd2": {"source": 0.03, "target": 0.4, "change": 0.37}, "bbbp": {"source": 0.4, "target": 0.96, "... | bbbp+drd2+plogp | CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.78,
"change": 1.26
},
"qed": {
"source": 0.54,
"target": 0.55,
"change": 0.01
},
"drd2": {
"source": 0.03,
"target": 0.4,
"change": 0.37
},
"bbbp": {
"source": 0.4,
"target": 0.96,
"change": 0.56
},
"mutagenicity"... | 4 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:25a8d71ac1808528 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1", "properties": {"plogp": {"source": -0.38, "target": 3.02, "change": 3.4}, "qed": {"source": 0.4, "target": 0.44, "change": 0.04}, "drd2": {"source": 0.08, "target": 0.69, "change": 0.61}, "bbbp": {"source": 0.67, "target": 0.9, "chang... | bbbp+drd2+plogp | O=CN1CCN(c2nc(N3CCOCC3)nc(N3CCN(CCNc4ccnc5cc(Cl)ccc45)CC3)n2)CC1 | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | {
"plogp": {
"source": -0.38,
"target": 3.02,
"change": 3.4
},
"qed": {
"source": 0.4,
"target": 0.44,
"change": 0.04
},
"drd2": {
"source": 0.08,
"target": 0.69,
"change": 0.61
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity"... | 2 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:165de72d4d91b75a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl", "properties": {"plogp": {"source": 1.5, "target": 2.76, "change": 1.26}, "qed": {"source": 0.69, "target": 0.93, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.21}... | bbbp+drd2+plogp | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | {
"plogp": {
"source": 1.5,
"target": 2.76,
"change": 1.26
},
"qed": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:8e6452b55777edd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)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)N3CCN(CCN(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.88, "target": 0.37, "change": 1.25}, "qed": {"source": 0.58, "target": 0.48, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.25, "target": 0.52, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(OC)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.88,
"target": 0.37,
"change": 1.25
},
"qed": {
"source": 0.58,
"target": 0.48,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.25,
"target": 0.52,
"change": 0.27
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCN(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:3702d3f2de1ce9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)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)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1", "properties": {"plogp": {"source": 0.86, "target": 2.06, "change": 1.2}, "qed": {"source": 0.39, "target": 0.31, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.31, "target": 0.52, "change":... | bbbp+drd2+plogp | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)ccc2[nH]1 | Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6CCN(C(C)C)CC6)ccc5[nH]4)c3N)ccc2[nH]1 | {
"plogp": {
"source": 0.86,
"target": 2.06,
"change": 1.2
},
"qed": {
"source": 0.39,
"target": 0.31,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.31,
"target": 0.52,
"change": 0.21
},
"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:fd899ce45075177a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.51, "change": 1.44}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.56, "target": 0.91, "c... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.51,
"change": 1.44
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutageni... | 1 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:524fca3287745a96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(C)[NH+]1CCN(CC(CS)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> CCC(C)[NH+]1CCN(CC(Cc2c[nH]c3ccccc23)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CCC(C)[NH+]1CCN(CC(CS)c2ccccc2)CC1", "properties": {"plogp": {"source": -2.02, "target": -0.18, "change": 1.84}, "qed": {"source": 0.76, "target": 0.65, "change": -0.11}, "drd2": {"source": 0.04, "target": 0.54, "change": 0.5}, "bbbp": {"source": 0.63, "target": 0.85, "change": 0.22}, "mutagenicity":... | bbbp+drd2+plogp | CCC(C)[NH+]1CCN(CC(CS)c2ccccc2)CC1 | CCC(C)[NH+]1CCN(CC(Cc2c[nH]c3ccccc23)c2ccccc2)CC1 | {
"plogp": {
"source": -2.02,
"target": -0.18,
"change": 1.84
},
"qed": {
"source": 0.76,
"target": 0.65,
"change": -0.11
},
"drd2": {
"source": 0.04,
"target": 0.54,
"change": 0.5
},
"bbbp": {
"source": 0.63,
"target": 0.85,
"change": 0.22
},
"mutagenic... | 5 | train | seen | CCC(C)[NH+]1CCN(CC(Cc2c[nH]c3ccccc23)c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:667a4e7954d24f9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1", "properties": {"plogp": {"source": 0.84, "target": 1.95, "change": 1.11}, "qed": {"source": 0.27, "target": 0.55, "change": 0.28}, "drd2": {"source": 0.27, "target": 0.94, "change": 0.67}, "bbbp": {"source": 0.23, "target": 0.57, "chan... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C(=O)c4c[nH]c5c(C)cccc45)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.84,
"target": 1.95,
"change": 1.11
},
"qed": {
"source": 0.27,
"target": 0.55,
"change": 0.28
},
"drd2": {
"source": 0.27,
"target": 0.94,
"change": 0.67
},
"bbbp": {
"source": 0.23,
"target": 0.57,
"change": 0.34
},
"mutagenicit... | 5 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:09ee62a83d325723 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 </SMILES> | {"source_smiles": "O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1", "properties": {"plogp": {"source": 0.48, "target": 1.81, "change": 1.33}, "qed": {"source": 0.54, "target": 0.36, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.51, "target": 0.79, "change": 0.28},... | bbbp+drd2+plogp | O=C(O)C1CCN(C(=O)CCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | {
"plogp": {
"source": 0.48,
"target": 1.81,
"change": 1.33
},
"qed": {
"source": 0.54,
"target": 0.36,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenici... | 4 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:8302ff09c548db3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 </SMILES> | {"source_smiles": "CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1", "properties": {"plogp": {"source": -1.01, "target": 0.16, "change": 1.17}, "qed": {"source": 0.57, "target": 0.66, "change": 0.09}, "drd2": {"source": 0.0, "target": 0.44, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.85, "change"... | bbbp+drd2+plogp | CC(NS(C)(=O)=O)c1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1 | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | {
"plogp": {
"source": -1.01,
"target": 0.16,
"change": 1.17
},
"qed": {
"source": 0.57,
"target": 0.66,
"change": 0.09
},
"drd2": {
"source": 0,
"target": 0.44,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.85,
"change": 0.41
},
"mutagenicity"... | 4 | train | seen | CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1c53fe2a83788edf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321", "properties": {"plogp": {"source": -4.24, "target": -1.68, "change": 2.56}, "qed": {"source": 0.47, "target": 0.91, "change": 0.44}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0... | bbbp+drd2+plogp | COc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)CCN1CC=C3C=CC(OC)CC321 | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | {
"plogp": {
"source": -4.24,
"target": -1.68,
"change": 2.56
},
"qed": {
"source": 0.47,
"target": 0.91,
"change": 0.44
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenic... | 2 | train | seen | COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2 | bbbp+drd2+plogp |
mumoinstruct:train:3256fc50f0099b07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water part... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -27.49, "change": 1.7}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.55, "ta... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | {
"plogp": {
"source": -29.19,
"target": -27.49,
"change": 1.7
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutageni... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | bbbp+drd2+plogp |
mumoinstruct:train:68bb39350eb78ca0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)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(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.55, "target": 1.06, "change": 1.61}, "qed": {"source": 0.6, "target": 0.56, "change": -0.04}, "drd2": {"source": 0.06, "target": 0.57, "change": 0.51}, "bbbp": {"source": 0.43, "target": 0.86, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 1.06,
"change": 1.61
},
"qed": {
"source": 0.6,
"target": 0.56,
"change": -0.04
},
"drd2": {
"source": 0.06,
"target": 0.57,
"change": 0.51
},
"bbbp": {
"source": 0.43,
"target": 0.86,
"change": 0.43
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:1e972738973da8d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> N#CC1CC(N(CC2CC2)C2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "CC1(O)CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1", "properties": {"plogp": {"source": -1.01, "target": 0.64, "change": 1.65}, "qed": {"source": 0.63, "target": 0.58, "change": -0.05}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.7, "target": 0.96, "chang... | bbbp+drd2+plogp | CC1(O)CN(C(=O)C2CCC(n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)C(C#N)C2)C1 | N#CC1CC(N(CC2CC2)C2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | {
"plogp": {
"source": -1.01,
"target": 0.64,
"change": 1.65
},
"qed": {
"source": 0.63,
"target": 0.58,
"change": -0.05
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | N#CC1CC(N(CC2CC2)C2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1 | 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)N3CCN(C(C)C)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": 1.45, "change": 1.9}, "qed": {"source": 0.59, "target": 0.56, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.34, "target": 0.63, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.45,
"target": 1.45,
"change": 1.9
},
"qed": {
"source": 0.59,
"target": 0.56,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.34,
"target": 0.63,
"change": 0.29
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:216db5f277481aed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1", "properties": {"plogp": {"source": -6.11, "target": 3.12, "change": 9.23}, "qed": {"source": 0.2, "target": 0.6, "change": 0.4}, "drd2": {"source": 0.03, "target": 0.97, "change": 0.94}, "bbbp": {"source": 0.63, "target": 0.99, "... | bbbp+drd2+plogp | Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | {
"plogp": {
"source": -6.11,
"target": 3.12,
"change": 9.23
},
"qed": {
"source": 0.2,
"target": 0.6,
"change": 0.4
},
"drd2": {
"source": 0.03,
"target": 0.97,
"change": 0.94
},
"bbbp": {
"source": 0.63,
"target": 0.99,
"change": 0.36
},
"mutagenicity"... | 0 | train | seen | Clc1ccc2c(N3CCN(Cc4ccccc4Br)CC3)ccnc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:251805d0689827fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1", "properties": {"plogp": {"source": -1.11, "target": -0.02, "change": 1.09}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.72, "target": 0.97, "change": 0.... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc(OCCCN2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)cc1 | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | {
"plogp": {
"source": -1.11,
"target": -0.02,
"change": 1.09
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.72,
"target": 0.97,
"change": 0.25
},
"mutagenici... | 4 | train | seen | Cn1c(N2CCN(CCCOc3ccc(F)cc3)CC2)cc(=O)n(C)c1=O | bbbp+drd2+plogp |
mumoinstruct:train:ed900e410af4c49f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> CC12CCC3c4c(O)cccc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.22, "change": 4.28}, "qed": {"source": 0.69, "target": 0.76, "change": 0.07}, "drd2": {"source": 0.26, "target": 0.48, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.67, "change": 0.21}, "mutagenicity":... | bbbp+drd2+plogp | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CC12CCC3c4c(O)cccc4CCC3C1CCC2O | {
"plogp": {
"source": -4.06,
"target": 0.22,
"change": 4.28
},
"qed": {
"source": 0.69,
"target": 0.76,
"change": 0.07
},
"drd2": {
"source": 0.26,
"target": 0.48,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"mutagenici... | 4 | train | seen | CC12CCC3c4c(O)cccc4CCC3C1CCC2O | bbbp+drd2+plogp |
mumoinstruct:train:1df4d90d5a69a2c2 | 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(c4ccccc4)=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": -25.95, "change": 2.52}, "qed": {"source": 0.3, "target": 0.82, "change": 0.52}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -25.95,
"change": 2.52
},
"qed": {
"source": 0.3,
"target": 0.82,
"change": 0.52
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.64,
"target": 0.97,
"change": 0.33
},
"mutageni... | 0 | train | seen | Oc1ccc2c3c1OC1C(c4ccccc4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:c212c8cf21b0bf54 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOCCN1CCN(CCCNC(=NC#N)c2ccncc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> N#CN=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 </SMILES> | {"source_smiles": "CCOCCN1CCN(CCCNC(=NC#N)c2ccncc2)CC1", "properties": {"plogp": {"source": -0.46, "target": 1.33, "change": 1.79}, "qed": {"source": 0.31, "target": 0.3, "change": -0.01}, "drd2": {"source": 0.07, "target": 0.93, "change": 0.86}, "bbbp": {"source": 0.72, "target": 0.92, "change": 0.2}, "mutagenicity": ... | bbbp+drd2+plogp | CCOCCN1CCN(CCCNC(=NC#N)c2ccncc2)CC1 | N#CN=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 | {
"plogp": {
"source": -0.46,
"target": 1.33,
"change": 1.79
},
"qed": {
"source": 0.31,
"target": 0.3,
"change": -0.01
},
"drd2": {
"source": 0.07,
"target": 0.93,
"change": 0.86
},
"bbbp": {
"source": 0.72,
"target": 0.92,
"change": 0.2
},
"mutagenicit... | 4 | train | seen | N#CN=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccncc1 | bbbp+drd2+plogp |
mumoinstruct:train:2490887ad5c615a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1", "properties": {"plogp": {"source": 1.71, "target": 2.87, "change": 1.16}, "qed": {"source": 0.19, "target": 0.35, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.2, "target": 0.6... | bbbp+drd2+plogp | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3cnc[nH]3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | {
"plogp": {
"source": 1.71,
"target": 2.87,
"change": 1.16
},
"qed": {
"source": 0.19,
"target": 0.35,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.2,
"target": 0.64,
"change": 0.44
},
"mutagenicity"... | 0 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCC3CC3)c2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:4d1e2a4bbbf6bbff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1 </SMILES> | {"source_smiles": "CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1", "properties": {"plogp": {"source": 1.47, "target": 2.8, "change": 1.33}, "qed": {"source": 0.22, "target": 0.26, "change": 0.04}, "drd2": {"source": 0.16, "target": 0.38, "change": 0.22}, "bbbp": {"source": 0.65, "target": 0.87, ... | bbbp+drd2+plogp | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)c[n+]([O-])cc3C)CC2)CC1 | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1 | {
"plogp": {
"source": 1.47,
"target": 2.8,
"change": 1.33
},
"qed": {
"source": 0.22,
"target": 0.26,
"change": 0.04
},
"drd2": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"bbbp": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"mutagenicity... | 2 | train | seen | CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(Br)cncc3Br)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1a48e3d2dc13b7bb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 2.17, "change": 1.55}, "qed": {"source": 0.51, "target": 0.37, "change": -0.14}, "drd2": {"source": 0.1, "target": 0.89, "change": 0.79}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.3... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 2.17,
"change": 1.55
},
"qed": {
"source": 0.51,
"target": 0.37,
"change": -0.14
},
"drd2": {
"source": 0.1,
"target": 0.89,
"change": 0.79
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicit... | 5 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CCc5ccccc5C(F)(F)F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:071afd34ec201cfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CC(C)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CNc1ccc(Br)cc1C </SMILES> | {"source_smiles": "CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CC(C)O", "properties": {"plogp": {"source": -3.32, "target": -0.91, "change": 2.41}, "qed": {"source": 0.74, "target": 0.61, "change": -0.13}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.28, "target": 0.82, "change": 0.54}, "mutagen... | bbbp+drd2+plogp | CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CC(C)O | CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CNc1ccc(Br)cc1C | {
"plogp": {
"source": -3.32,
"target": -0.91,
"change": 2.41
},
"qed": {
"source": 0.74,
"target": 0.61,
"change": -0.13
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.28,
"target": 0.82,
"change": 0.54
},
"mutageni... | 2 | train | seen | CCC1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1CNc1ccc(Br)cc1C | bbbp+drd2+plogp |
mumoinstruct:train:dcf88bb9f0e4fac9 | 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> Oc1ccc2c3c1OC1c4ncncc4CC4(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": -27.46, "change": 1.57}, "qed": {"source": 0.25, "target": 0.83, "change": 0.58}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source":... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.46,
"change": 1.57
},
"qed": {
"source": 0.25,
"target": 0.83,
"change": 0.58
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2f18ea107e7730ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1cccc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1 </SMILES> | {"source_smiles": "O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1cccc(F)c1", "properties": {"plogp": {"source": 1.41, "target": 2.68, "change": 1.27}, "qed": {"source": 0.67, "target": 0.63, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.39, "change": 0.38}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22}, "mut... | bbbp+drd2+plogp | O=C(Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1)c1cccc(F)c1 | O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1 | {
"plogp": {
"source": 1.41,
"target": 2.68,
"change": 1.27
},
"qed": {
"source": 0.67,
"target": 0.63,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.39,
"change": 0.38
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenici... | 5 | train | seen | O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1cccc(F)c1 | bbbp+drd2+plogp |
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