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:5ea949ac957e4b88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3cc(NC(=O)NC4C5CCC(O5)C4CO)ncc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Cc1cc(-c2n[nH]c3cc(NC(=O)NC4CCN(CC(F)(F)F)C4)ncc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3cc(NC(=O)NC4C5CCC(O5)C4CO)ncc23)ccn1", "properties": {"plogp": {"source": -2.28, "target": 0.31, "change": 2.59}, "qed": {"source": 0.54, "target": 0.6, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.27, "change": 0.26}, "bbbp": {"source": 0.35, "target": 0.77, "change": 0.42},... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3cc(NC(=O)NC4C5CCC(O5)C4CO)ncc23)ccn1 | Cc1cc(-c2n[nH]c3cc(NC(=O)NC4CCN(CC(F)(F)F)C4)ncc23)ccn1 | {
"plogp": {
"source": -2.28,
"target": 0.31,
"change": 2.59
},
"qed": {
"source": 0.54,
"target": 0.6,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.27,
"change": 0.26
},
"bbbp": {
"source": 0.35,
"target": 0.77,
"change": 0.42
},
"mutagenicit... | 2 | train | seen | Cc1cc(-c2n[nH]c3cc(NC(=O)NC4CCN(CC(F)(F)F)C4)ncc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:bcafe6385fea6605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.2, "target": 1.26, "change": 1.06}, "qed": {"source": 0.82, "target": 0.85, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.26, "target": 0.68, "change": 0.42}... | bbbp+drd2+plogp | CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.26,
"change": 1.06
},
"qed": {
"source": 0.82,
"target": 0.85,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.26,
"target": 0.68,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c6b8d9a4f28ec53a | 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(C)=N)CC3)cc21 </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)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21", "properties": {"plogp": {"source": 0.47, "target": 1.67, "change": 1.2}, "qed": {"source": 0.65, "target": 0.7, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.56, "change": 0.3}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(C)=N)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.47,
"target": 1.67,
"change": 1.2
},
"qed": {
"source": 0.65,
"target": 0.7,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:dd76b6ff5a650c66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(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 (p... | <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.28, "change": 1.2}, "qed": {"source": 0.36, "target": 0.5, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.84, "change": 0.57}, "bbbp": {"source": 0.55, "target": 0.79, "change": 0.... | bbbp+drd2+plogp | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.28,
"change": 1.2
},
"qed": {
"source": 0.36,
"target": 0.5,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.84,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenicity"... | 5 | train | seen | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:61eb30a8f976019d | 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]c5c(Br)cccc5c4CC4(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": -25.66, "change": 2.18}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.99, "change": 0.95}, "bbbp": {"source": 0.73,... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -27.84,
"target": -25.66,
"change": 2.18
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.99,
"change": 0.95
},
"bbbp": {
"source": 0.73,
"target": 0.96,
"change": 0.23
},
"mutageni... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:2cb0701172774210 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CC=Cc1ccc(F)cc1)CC(O)CN1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> C[NH+](CC=Cc1ccc(F)cc1)CC(CN1CCOCC1)OCc1cccc(F)c1 </SMILES> | {"source_smiles": "C[NH+](CC=Cc1ccc(F)cc1)CC(O)CN1CCOCC1", "properties": {"plogp": {"source": -2.53, "target": -0.77, "change": 1.76}, "qed": {"source": 0.75, "target": 0.64, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.47, "target": 0.72, "change": 0.25}, "mutagenici... | bbbp+drd2+plogp | C[NH+](CC=Cc1ccc(F)cc1)CC(O)CN1CCOCC1 | C[NH+](CC=Cc1ccc(F)cc1)CC(CN1CCOCC1)OCc1cccc(F)c1 | {
"plogp": {
"source": -2.53,
"target": -0.77,
"change": 1.76
},
"qed": {
"source": 0.75,
"target": 0.64,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.47,
"target": 0.72,
"change": 0.25
},
"mutageni... | 1 | train | seen | C[NH+](CC=Cc1ccc(F)cc1)CC(CN1CCOCC1)OCc1cccc(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:8dcce44c539d5cc7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> COc1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1OC </SMILES> | {"source_smiles": "COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC", "properties": {"plogp": {"source": -1.31, "target": 2.36, "change": 3.67}, "qed": {"source": 0.8, "target": 0.79, "change": -0.01}, "drd2": {"source": 0.05, "target": 0.69, "change": 0.64}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutagenicity": {"... | bbbp+drd2+plogp | COc1ccc(CCNC2CC[NH+](C)CC2)cc1OC | COc1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1OC | {
"plogp": {
"source": -1.31,
"target": 2.36,
"change": 3.67
},
"qed": {
"source": 0.8,
"target": 0.79,
"change": -0.01
},
"drd2": {
"source": 0.05,
"target": 0.69,
"change": 0.64
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenici... | 4 | train | seen | COc1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1OC | bbbp+drd2+plogp |
mumoinstruct:train:a6b7b5b05d98417a | 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+](CCO)(CCO)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <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(N3CC[N+](CCO)(CCO)CC3)cc21", "properties": {"plogp": {"source": -1.32, "target": 1.67, "change": 2.99}, "qed": {"source": 0.58, "target": 0.7, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.03, "target": 0.56, "change": 0.53... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[N+](CCO)(CCO)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -1.32,
"target": 1.67,
"change": 2.99
},
"qed": {
"source": 0.58,
"target": 0.7,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.03,
"target": 0.56,
"change": 0.53
},
"mutagenicit... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:1040934a3b73c4cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 </SMILES> | {"source_smiles": "CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1", "properties": {"plogp": {"source": 0.69, "target": 1.7, "change": 1.01}, "qed": {"source": 0.39, "target": 0.51, "change": 0.12}, "drd2": {"source": 0.22, "target": 0.52, "change": 0.3}, "bbbp": {"source": 0.29, "target": 0.86, "cha... | bbbp+drd2+plogp | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1 | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | {
"plogp": {
"source": 0.69,
"target": 1.7,
"change": 1.01
},
"qed": {
"source": 0.39,
"target": 0.51,
"change": 0.12
},
"drd2": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"bbbp": {
"source": 0.29,
"target": 0.86,
"change": 0.57
},
"mutagenicity"... | 5 | train | seen | CC1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)C)c4)ccc3F)c2)CCN1 | bbbp+drd2+plogp |
mumoinstruct:train:31ab72258bc1e1ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)c1c(C[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 </SMILES> | {"source_smiles": "CCC(NC(=O)c1c(C[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1", "properties": {"plogp": {"source": 2.11, "target": 3.16, "change": 1.05}, "qed": {"source": 0.38, "target": 0.3, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.59, "change": 0.58}, "bbbp": {"source": 0.56, "target": 0.88, "change": ... | bbbp+drd2+plogp | CCC(NC(=O)c1c(C[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1 | CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | {
"plogp": {
"source": 2.11,
"target": 3.16,
"change": 1.05
},
"qed": {
"source": 0.38,
"target": 0.3,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.59,
"change": 0.58
},
"bbbp": {
"source": 0.56,
"target": 0.88,
"change": 0.32
},
"mutagenicit... | 1 | train | seen | CCC(NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:b7fe1f11d47a77c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1", "properties": {"plogp": {"source": 1.28, "target": 2.44, "change": 1.16}, "qed": {"source": 0.35, "target": 0.32, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.45, "target": 0.85, "change... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 1.28,
"target": 2.44,
"change": 1.16
},
"qed": {
"source": 0.35,
"target": 0.32,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.45,
"target": 0.85,
"change": 0.4
},
"mutagenicit... | 5 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:45074bb5c004769c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": -0.13, "target": 2.19, "change": 2.32}, "qed": {"source": 0.76, "target": 0.66, "change": -0.1}, "drd2": {"source": 0.02, "target": 0.51, "change": 0.49}, "bbbp": {"source": 0.5, "target": 0.81, "change": 0.31}, "mutageni... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(n3ccnn3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": -0.13,
"target": 2.19,
"change": 2.32
},
"qed": {
"source": 0.76,
"target": 0.66,
"change": -0.1
},
"drd2": {
"source": 0.02,
"target": 0.51,
"change": 0.49
},
"bbbp": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"mutagenicit... | 2 | train | seen | O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:7c484b95289d5590 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 </SMILES> | {"source_smiles": "O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1", "properties": {"plogp": {"source": 0.19, "target": 1.73, "change": 1.54}, "qed": {"source": 0.68, "target": 0.33, "change": -0.35}, "drd2": {"source": 0.0, "target": 0.72, "change": 0.72}, "bbbp": {"source": 0.55, "target": 0.76, "change": 0.21}, "mutagen... | bbbp+drd2+plogp | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCOCC1 | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | {
"plogp": {
"source": 0.19,
"target": 1.73,
"change": 1.54
},
"qed": {
"source": 0.68,
"target": 0.33,
"change": -0.35
},
"drd2": {
"source": 0,
"target": 0.72,
"change": 0.72
},
"bbbp": {
"source": 0.55,
"target": 0.76,
"change": 0.21
},
"mutagenicity"... | 0 | train | seen | O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CCc2ccccc2C(F)(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7038ad6ffea73b1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1", "properties": {"plogp": {"source": 0.19, "target": 1.9, "change": 1.71}, "qed": {"source": 0.48, "target": 0.43, "change": -0.05}, "drd2": {"source": 0.07, "target": 0.36, "change": 0.29}, "bbbp": {"source": 0.52, "target": 0.81, "change": 0.2... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1 | {
"plogp": {
"source": 0.19,
"target": 1.9,
"change": 1.71
},
"qed": {
"source": 0.48,
"target": 0.43,
"change": -0.05
},
"drd2": {
"source": 0.07,
"target": 0.36,
"change": 0.29
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenicit... | 0 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5ccccc5s4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:ecb2ff4a9a6ff9e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -1.68, "change": 2.45}, "qed": {"source": 0.62, "target": 0.62, "change": 0.0}, "drd2": {"source": 0.12, "target": 0.4, "change": 0.28}, "bbbp": {"source": 0.76, "target": 0.97, "chang... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -1.68,
"change": 2.45
},
"qed": {
"source": 0.62,
"target": 0.62,
"change": 0
},
"drd2": {
"source": 0.12,
"target": 0.4,
"change": 0.28
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity"... | 1 | train | seen | O=C(Cc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:c0283ee23357ac34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 1.87, "change": 1.0}, "qed": {"source": 0.26, "target": 0.36, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.53, "change": 0.5}, "bbbp": {"source": 0.26, "target": 0.62, "chan... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 1.87,
"change": 1
},
"qed": {
"source": 0.26,
"target": 0.36,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.53,
"change": 0.5
},
"bbbp": {
"source": 0.26,
"target": 0.62,
"change": 0.36
},
"mutagenicity": {... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(F)c5ccccc45)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:d95fcd4a1f9a9ac7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 1.01, "target": 2.32, "change": 1.31}, "qed": {"source": 0.62, "target": 0.54, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.25, "target": 0.6, "change": 0.35}, "muta... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 1.01,
"target": 2.32,
"change": 1.31
},
"qed": {
"source": 0.62,
"target": 0.54,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.25,
"target": 0.6,
"change": 0.35
},
"mutagenicit... | 0 | train | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:22671082cd10e74f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1", "properties": {"plogp": {"source": -0.32, "target": 1.42, "change": 1.74}, "qed": {"source": 0.65, "target": 0.57, "change": -0.08}, "drd2": {"source": 0.29, "target": 0.82, "change": 0.53}, "bbbp": {"source": 0.18, "target": 0.42, "change": 0.... | bbbp+drd2+plogp | CN1CCN(c2c(F)c(NCCO)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | {
"plogp": {
"source": -0.32,
"target": 1.42,
"change": 1.74
},
"qed": {
"source": 0.65,
"target": 0.57,
"change": -0.08
},
"drd2": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"bbbp": {
"source": 0.18,
"target": 0.42,
"change": 0.24
},
"mutagenic... | 5 | train | seen | CN1CCN(c2c(F)c(NCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f73e1698d0ba3777 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.21, "change": 1.21}, "qed": {"source": 0.41, "target": 0.53, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.74, ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0,
"target": 1.21,
"change": 1.21
},
"qed": {
"source": 0.41,
"target": 0.53,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.74,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:58b36c60e7ad35ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 3.67, "change": 2.28}, "qed": {"source": 0.32, "target": 0.33, "change": 0.01}, "drd2": {"source": 0.17, "target": 0.55, "change": 0.38}, "bbbp": {"source": 0.51, "target"... | bbbp+drd2+plogp | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 3.67,
"change": 2.28
},
"qed": {
"source": 0.32,
"target": 0.33,
"change": 0.01
},
"drd2": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"bbbp": {
"source": 0.51,
"target": 0.79,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:117fd70d80833690 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> O=C(C1CC(N2CCN(c3ncc(Cl)c4ccccc34)CC2)CN1)N1CCSC1 </SMILES> | {"source_smiles": "N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1", "properties": {"plogp": {"source": -1.94, "target": -0.5, "change": 1.44}, "qed": {"source": 0.82, "target": 0.8, "change": -0.02}, "drd2": {"source": 0.08, "target": 0.66, "change": 0.58}, "bbbp": {"source": 0.63, "target": 0.9, "change": 0.27}, "mutageni... | bbbp+drd2+plogp | N#Cc1cccnc1N1CCN(C2CNC(C(=O)N3CCSC3)C2)CC1 | O=C(C1CC(N2CCN(c3ncc(Cl)c4ccccc34)CC2)CN1)N1CCSC1 | {
"plogp": {
"source": -1.94,
"target": -0.5,
"change": 1.44
},
"qed": {
"source": 0.82,
"target": 0.8,
"change": -0.02
},
"drd2": {
"source": 0.08,
"target": 0.66,
"change": 0.58
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenicit... | 0 | train | seen | O=C(C1CC(N2CCN(c3ncc(Cl)c4ccccc34)CC2)CN1)N1CCSC1 | bbbp+drd2+plogp |
mumoinstruct:train:773101bc815278ca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)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(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.18, "target": 1.27, "change": 1.45}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.46, "change": 0.4}, "bbbp": {"source": 0.38, "target": 0.8, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.18,
"target": 1.27,
"change": 1.45
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.46,
"change": 0.4
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicit... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4f5e69e583e80fa9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 0.9, "change": 1.12}, "qed": {"source": 0.48, "target": 0.89, "change": 0.41}, "drd2": {"source": 0.14, "target": 0.47, "change": 0.33}, "bbbp": {"source": 0.19, "target": 0.55, "chang... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 0.9,
"change": 1.12
},
"qed": {
"source": 0.48,
"target": 0.89,
"change": 0.41
},
"drd2": {
"source": 0.14,
"target": 0.47,
"change": 0.33
},
"bbbp": {
"source": 0.19,
"target": 0.55,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:40745366a4c14bda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC </SMILES> | {"source_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC", "properties": {"plogp": {"source": 1.47, "target": 2.85, "change": 1.38}, "qed": {"source": 0.31, "target": 0.59, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.67, "change": 0.64}, "bbbp": {"source": 0.74, "target": 0.98, "chang... | bbbp+drd2+plogp | CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5cn(C)cn5)ccc4o3)CC2)ccc1OC | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | {
"plogp": {
"source": 1.47,
"target": 2.85,
"change": 1.38
},
"qed": {
"source": 0.31,
"target": 0.59,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.67,
"change": 0.64
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | CCOc1cc(CN2CCC(Nc3nc4cc(Cl)ccc4o3)CC2)ccc1OC | bbbp+drd2+plogp |
mumoinstruct:train:1b30cd939baefc1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O", "properties": {"plogp": {"source": -0.6, "target": 0.81, "change": 1.41}, "qed": {"source": 0.71, "target": 0.64, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.54, "change": 0.54}, "bbbp": {"source": 0.64, "target": 0.9, "change": 0.26}, "mut... | bbbp+drd2+plogp | Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NC3CCOC3)c2c1=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.6,
"target": 0.81,
"change": 1.41
},
"qed": {
"source": 0.71,
"target": 0.64,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.54,
"change": 0.54
},
"bbbp": {
"source": 0.64,
"target": 0.9,
"change": 0.26
},
"mutagenicity":... | 1 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:85d0fe12b3add9dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2", "properties": {"plogp": {"source": 0.63, "target": 1.99, "change": 1.36}, "qed": {"source": 0.24, "target": 0.31, "change": 0.07}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.3... | bbbp+drd2+plogp | COCCOCCOCCOCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | {
"plogp": {
"source": 0.63,
"target": 1.99,
"change": 1.36
},
"qed": {
"source": 0.24,
"target": 0.31,
"change": 0.07
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicity"... | 1 | train | seen | CCCN(CCC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 | bbbp+drd2+plogp |
mumoinstruct:train:4b50b4a42196b0d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.78, "change": 2.82}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.5, "change": 0.44}, "bbbp": {"source": 0.52, "target": 0.79, "chan... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -21.6,
"target": -18.78,
"change": 2.82
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.5,
"change": 0.44
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:22ac224eaaeff595 | 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]c5cc(F)ccc5c4CC4(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": -25.97, "change": 2.64}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | bbbp+drd2+plogp | CC(=O)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": -28.61,
"target": -25.97,
"change": 2.64
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 1 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5cc(F)ccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:7f7788ee6d878302 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc(C(=O)NC2CC3CCC(C2)N3C2CC2)cc(OC)c1OC </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC", "properties": {"plogp": {"source": -1.94, "target": -0.53, "change": 1.41}, "qed": {"source": 0.8, "target": 0.84, "change": 0.04}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.62, "target": 0.97, "change": 0.35}, "mutagen... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCC([NH+](C)C)C2)cc(OC)c1OC | COc1cc(C(=O)NC2CC3CCC(C2)N3C2CC2)cc(OC)c1OC | {
"plogp": {
"source": -1.94,
"target": -0.53,
"change": 1.41
},
"qed": {
"source": 0.8,
"target": 0.84,
"change": 0.04
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.62,
"target": 0.97,
"change": 0.35
},
"mutagenici... | 2 | train | seen | COc1cc(C(=O)NC2CC3CCC(C2)N3C2CC2)cc(OC)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:aeaa24ea73d92fac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO", "properties": {"plogp": {"source": 1.1, "target": 2.15, "change": 1.05}, "qed": {"source": 0.41, "target": 0.49, "change": 0.08}, "drd2": {"source": 0.15, "target": 0.48, "change": 0.33}, "bbbp": {"source": 0.59, "target": 0.93, "change": 0.34}, "mutag... | bbbp+drd2+plogp | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | {
"plogp": {
"source": 1.1,
"target": 2.15,
"change": 1.05
},
"qed": {
"source": 0.41,
"target": 0.49,
"change": 0.08
},
"drd2": {
"source": 0.15,
"target": 0.48,
"change": 0.33
},
"bbbp": {
"source": 0.59,
"target": 0.93,
"change": 0.34
},
"mutagenicity... | 5 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 | bbbp+drd2+plogp |
mumoinstruct:train:f189d287126e7522 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.98, "change": 1.62}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.61, "change": 0.55}, "bbbp": {"source": 0.52, "target": 0.79, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | {
"plogp": {
"source": -21.6,
"target": -19.98,
"change": 1.62
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.61,
"change": 0.55
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutageni... | 1 | train | seen | Cc1cc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:e8b47c2694bf31cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 </SMILES> | {"source_smiles": "c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1", "properties": {"plogp": {"source": 0.36, "target": 2.17, "change": 1.81}, "qed": {"source": 0.51, "target": 0.43, "change": -0.08}, "drd2": {"source": 0.19, "target": 0.42, "change": 0.23}, "bbbp": {"source": 0.66, "target": 0.93, "change": 0.27}... | bbbp+drd2+plogp | c1c[nH]c(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)n1 | FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | {
"plogp": {
"source": 0.36,
"target": 2.17,
"change": 1.81
},
"qed": {
"source": 0.51,
"target": 0.43,
"change": -0.08
},
"drd2": {
"source": 0.19,
"target": 0.42,
"change": 0.23
},
"bbbp": {
"source": 0.66,
"target": 0.93,
"change": 0.27
},
"mutagenici... | 4 | train | seen | FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:d0014f5f553aaed3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 </SMILES> | {"source_smiles": "OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O", "properties": {"plogp": {"source": 2.25, "target": 3.41, "change": 1.16}, "qed": {"source": 0.64, "target": 0.39, "change": -0.25}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.34, "target": 0.77, "change": 0.43}, "mutagenicity": {"... | bbbp+drd2+plogp | OCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | {
"plogp": {
"source": 2.25,
"target": 3.41,
"change": 1.16
},
"qed": {
"source": 0.64,
"target": 0.39,
"change": -0.25
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.34,
"target": 0.77,
"change": 0.43
},
"mutagenici... | 1 | train | seen | Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CN1CCN(c2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b8cd9f26b29a2e3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partit... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.84, "target": 2.16, "change": 4.0}, "qed": {"source": 0.35, "target": 0.42, "change": 0.07}, "drd2": {"source": 0.11, "target": 0.35, "change": 0.24}, "bbbp": {"source": 0.64, "target"... | bbbp+drd2+plogp | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | {
"plogp": {
"source": -1.84,
"target": 2.16,
"change": 4
},
"qed": {
"source": 0.35,
"target": 0.42,
"change": 0.07
},
"drd2": {
"source": 0.11,
"target": 0.35,
"change": 0.24
},
"bbbp": {
"source": 0.64,
"target": 0.88,
"change": 0.24
},
"mutagenicity"... | 0 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1 | bbbp+drd2+plogp |
mumoinstruct:train:240d010088e63b1f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1 </SMILES> | {"source_smiles": "COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2", "properties": {"plogp": {"source": -1.99, "target": -0.98, "change": 1.01}, "qed": {"source": 0.43, "target": 0.41, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.48, "target": 0.73, "chan... | bbbp+drd2+plogp | COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2 | CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1 | {
"plogp": {
"source": -1.99,
"target": -0.98,
"change": 1.01
},
"qed": {
"source": 0.43,
"target": 0.41,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.48,
"target": 0.73,
"change": 0.25
},
"mutagenic... | 0 | train | seen | CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e8d4a94ec7628bb3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CCN1CCN(C2=C(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)CC1 </SMILES> | {"source_smiles": "CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1", "properties": {"plogp": {"source": 0.61, "target": 1.62, "change": 1.01}, "qed": {"source": 0.79, "target": 0.88, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}... | bbbp+drd2+plogp | CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 | CCN1CCN(C2=C(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)CC1 | {
"plogp": {
"source": 0.61,
"target": 1.62,
"change": 1.01
},
"qed": {
"source": 0.79,
"target": 0.88,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicit... | 4 | train | seen | CCN1CCN(C2=C(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2cccfdb81012235c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> C=CCN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1 </SMILES> | {"source_smiles": "C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1", "properties": {"plogp": {"source": 1.48, "target": 2.91, "change": 1.43}, "qed": {"source": 0.82, "target": 0.55, "change": -0.27}, "drd2": {"source": 0.03, "target": 0.84, "change": 0.81}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutagenic... | bbbp+drd2+plogp | C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)O)cc2)CC1 | C=CCN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1 | {
"plogp": {
"source": 1.48,
"target": 2.91,
"change": 1.43
},
"qed": {
"source": 0.82,
"target": 0.55,
"change": -0.27
},
"drd2": {
"source": 0.03,
"target": 0.84,
"change": 0.81
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicit... | 4 | train | seen | C=CCN1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3de7abb311114bc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1", "properties": {"plogp": {"source": 1.08, "target": 2.29, "change": 1.21}, "qed": {"source": 0.37, "target": 0.43, "change": 0.06}, "drd2": {"source": 0.03, "target": 0.32, "change": 0.29}, "bbbp": {"source": 0.48, "target": 0.81, "chan... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)N)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | {
"plogp": {
"source": 1.08,
"target": 2.29,
"change": 1.21
},
"qed": {
"source": 0.37,
"target": 0.43,
"change": 0.06
},
"drd2": {
"source": 0.03,
"target": 0.32,
"change": 0.29
},
"bbbp": {
"source": 0.48,
"target": 0.81,
"change": 0.33
},
"mutagenicit... | 0 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(CN2CCN(C)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:72df4b6e58ca3fe7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -0.66, "target": 0.53, "change": 1.19}, "qed": {"source": 0.62, "target": 0.78, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.63, "target": 0.88, "change": 0.25}, "mu... | bbbp+drd2+plogp | CONC(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -0.66,
"target": 0.53,
"change": 1.19
},
"qed": {
"source": 0.62,
"target": 0.78,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.63,
"target": 0.88,
"change": 0.25
},
"mutagenici... | 2 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:3d7bde85f04459f0 | 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)N3CCC(N4CCOCC4)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": 0.77, "change": 1.32}, "qed": {"source": 0.6, "target": 0.53, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.35, "change": 0.29}, "bbbp": {"source": 0.43, "target": 0.75, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.55,
"target": 0.77,
"change": 1.32
},
"qed": {
"source": 0.6,
"target": 0.53,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.35,
"change": 0.29
},
"bbbp": {
"source": 0.43,
"target": 0.75,
"change": 0.32
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:c69e2690e1f0cf53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your r... | <SMILES> CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1", "properties": {"plogp": {"source": 1.49, "target": 2.77, "change": 1.28}, "qed": {"source": 0.75, "target": 0.49, "change": -0.26}, "drd2": {"source": 0.0, "target": 0.96, "change": 0.96}, "bbbp": {"source": 0.49, "target": 0.8, "change": 0.31}, "mutagenicity":... | bbbp+drd2+plogp | C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.49,
"target": 2.77,
"change": 1.28
},
"qed": {
"source": 0.75,
"target": 0.49,
"change": -0.26
},
"drd2": {
"source": 0,
"target": 0.96,
"change": 0.96
},
"bbbp": {
"source": 0.49,
"target": 0.8,
"change": 0.31
},
"mutagenicity":... | 1 | train | seen | CCCN(CCC)CCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | bbbp+drd2+plogp |
mumoinstruct:train:e8e6d7830e1d9b82 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respon... | <SMILES> c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2", "properties": {"plogp": {"source": -0.97, "target": 0.36, "change": 1.33}, "qed": {"source": 0.68, "target": 0.77, "change": 0.09}, "drd2": {"source": 0.07, "target": 0.82, "change": 0.75}, "bbbp": {"source": 0.73, "target": 0.98, "change": 0.25}, "mutagenicity": {"... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCN1)O2 | c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 | {
"plogp": {
"source": -0.97,
"target": 0.36,
"change": 1.33
},
"qed": {
"source": 0.68,
"target": 0.77,
"change": 0.09
},
"drd2": {
"source": 0.07,
"target": 0.82,
"change": 0.75
},
"bbbp": {
"source": 0.73,
"target": 0.98,
"change": 0.25
},
"mutagenici... | 1 | train | seen | c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:56d125035037bc9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1 </SMILES> | {"source_smiles": "COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1", "properties": {"plogp": {"source": 0.29, "target": 2.01, "change": 1.72}, "qed": {"source": 0.52, "target": 0.51, "change": -0.01}, "drd2": {"source": 0.09, "target": 0.76, "change": 0.67}, "bbbp": {"source": 0.7, "target": 0.95, "change": 0... | bbbp+drd2+plogp | COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 | O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1 | {
"plogp": {
"source": 0.29,
"target": 2.01,
"change": 1.72
},
"qed": {
"source": 0.52,
"target": 0.51,
"change": -0.01
},
"drd2": {
"source": 0.09,
"target": 0.76,
"change": 0.67
},
"bbbp": {
"source": 0.7,
"target": 0.95,
"change": 0.25
},
"mutagenicit... | 0 | train | seen | O=C1CSc2ccc(CNC3CCN(CCc4c(Cl)cnc5ccc(Cl)cc45)CC3)nc2N1 | bbbp+drd2+plogp |
mumoinstruct:train:c20fa2670d69d785 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> COc1cccc(-c2n[nH]cc2CNC2CCN(C(C)C)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1", "properties": {"plogp": {"source": -2.5, "target": 1.14, "change": 3.64}, "qed": {"source": 0.77, "target": 0.86, "change": 0.09}, "drd2": {"source": 0.02, "target": 0.6, "change": 0.58}, "bbbp": {"source": 0.49, "target": 0.93, "change": 0.44}, "mutagenicit... | bbbp+drd2+plogp | COc1cccc(-c2n[nH]cc2CNC2CCC[NH+](C)C2)c1 | COc1cccc(-c2n[nH]cc2CNC2CCN(C(C)C)CC2)c1 | {
"plogp": {
"source": -2.5,
"target": 1.14,
"change": 3.64
},
"qed": {
"source": 0.77,
"target": 0.86,
"change": 0.09
},
"drd2": {
"source": 0.02,
"target": 0.6,
"change": 0.58
},
"bbbp": {
"source": 0.49,
"target": 0.93,
"change": 0.44
},
"mutagenicity... | 0 | train | seen | COc1cccc(-c2n[nH]cc2CNC2CCN(C(C)C)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:899565585a9ef412 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO", "properties": {"plogp": {"source": -0.23, "target": 1.39, "change": 1.62}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.13, "target": 0.85, "change": 0.72}, "bbbp": {"source": 0.25, "target": 0.54, "change": 0.29}, "mutagenic... | bbbp+drd2+plogp | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.23,
"target": 1.39,
"change": 1.62
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.13,
"target": 0.85,
"change": 0.72
},
"bbbp": {
"source": 0.25,
"target": 0.54,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:eca1affe831d5a22 | 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> CC12CCC3c4ccc(O)c(Br)c4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -4.06, "target": 0.53, "change": 4.59}, "qed": {"source": 0.69, "target": 0.73, "change": 0.04}, "drd2": {"source": 0.26, "target": 0.5, "change": 0.24}, "bbbp": {"source": 0.46, "target": 0.73, "change": 0.27}, "mutagenicity": ... | bbbp+drd2+plogp | CC12CCC3c4ccc(=N)c(O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(O)c(Br)c4CCC3C1CCC2O | {
"plogp": {
"source": -4.06,
"target": 0.53,
"change": 4.59
},
"qed": {
"source": 0.69,
"target": 0.73,
"change": 0.04
},
"drd2": {
"source": 0.26,
"target": 0.5,
"change": 0.24
},
"bbbp": {
"source": 0.46,
"target": 0.73,
"change": 0.27
},
"mutagenicit... | 2 | train | seen | CC12CCC3c4ccc(O)c(Br)c4CCC3C1CCC2O | bbbp+drd2+plogp |
mumoinstruct:train:f21ea2cd45272920 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 </SMILES> | {"source_smiles": "O=C(O)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 1.4, "target": 2.61, "change": 1.21}, "qed": {"source": 0.62, "target": 0.47, "change": -0.15}, "drd2": {"source": 0.01, "target": 0.75, "change": 0.74}, "bbbp": {"source": 0.66, "target": 0.98, "change": 0.32}, "mutag... | bbbp+drd2+plogp | O=C(O)CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.61,
"change": 1.21
},
"qed": {
"source": 0.62,
"target": 0.47,
"change": -0.15
},
"drd2": {
"source": 0.01,
"target": 0.75,
"change": 0.74
},
"bbbp": {
"source": 0.66,
"target": 0.98,
"change": 0.32
},
"mutagenicit... | 5 | train | seen | FC1(F)CCN(Cc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:79984421d0f033fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": -0.06, "target": 1.79, "change": 1.85}, "qed": {"source": 0.29, "target": 0.22, "change": -0.07}, "drd2": {"source": 0.06, "target": 0.93, "change": 0.87}, "bbbp": {"source": 0.29, "target": 0.67, ... | bbbp+drd2+plogp | Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": -0.06,
"target": 1.79,
"change": 1.85
},
"qed": {
"source": 0.29,
"target": 0.22,
"change": -0.07
},
"drd2": {
"source": 0.06,
"target": 0.93,
"change": 0.87
},
"bbbp": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"mutagenic... | 4 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:83d29bfc07430879 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2", "properties": {"plogp": {"source": -2.7, "target": -1.17, "change": 1.53}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.77, "change": 0.76}, "bbbp": {"source": 0.68, "target": 0.9, "change": 0.... | bbbp+drd2+plogp | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | {
"plogp": {
"source": -2.7,
"target": -1.17,
"change": 1.53
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.77,
"change": 0.76
},
"bbbp": {
"source": 0.68,
"target": 0.9,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CC2 | bbbp+drd2+plogp |
mumoinstruct:train:89c5bfe16cb00372 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.81, "target": 1.08, "change": 1.89}, "qed": {"source": 0.89, "target": 0.89, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.26, "target": 0.63, "change": 0.37}, "mutagen... | bbbp+drd2+plogp | CC1C(O)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.81,
"target": 1.08,
"change": 1.89
},
"qed": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.26,
"target": 0.63,
"change": 0.37
},
"mutagenicity": {... | 4 | train | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7e097fa4b981e70f | 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> CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.07, "target": 1.25, "change": 1.32}, "qed": {"source": 0.61, "target": 0.71, "change": 0.1}, "drd2": {"source": 0.05, "target": 0.28, "change": 0.23}, "bbbp": {"source": 0.42, "target": 0.82, "change": 0.4... | bbbp+drd2+plogp | O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1)N1CCOCC1 | CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": -0.07,
"target": 1.25,
"change": 1.32
},
"qed": {
"source": 0.61,
"target": 0.71,
"change": 0.1
},
"drd2": {
"source": 0.05,
"target": 0.28,
"change": 0.23
},
"bbbp": {
"source": 0.42,
"target": 0.82,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:8190a6ec7e0753a5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(N)c4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(N)c4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.46, "target": 0.58, "change": 1.04}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.38, "target": 0.71, "cha... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4cccc(N)c4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.46,
"target": 0.58,
"change": 1.04
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.38,
"target": 0.71,
"change": 0.33
},
"mutagenicity"... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:759180aa7bc2582b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.81, "change": 1.16}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.52, "change": 0.46}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.35,
"target": 0.81,
"change": 1.16
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.52,
"change": 0.46
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenici... | 0 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | bbbp+drd2+plogp |
mumoinstruct:train:d406fd172219a6d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1", "properties": {"plogp": {"source": 0.64, "target": 1.85, "change": 1.21}, "qed": {"source": 0.65, "target": 0.89, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.97, "change": 0.96}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.... | bbbp+drd2+plogp | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | {
"plogp": {
"source": 0.64,
"target": 1.85,
"change": 1.21
},
"qed": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.97,
"change": 0.96
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenicity... | 5 | train | seen | O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)c(F)c1 | bbbp+drd2+plogp |
mumoinstruct:train:5586bd5cf0020bce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.06, "change": 1.39}, "qed": {"source": 0.18, "target": 0.43, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.15, "target": 0.7, "ch... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.06,
"change": 1.39
},
"qed": {
"source": 0.18,
"target": 0.43,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:d99de4ad8896d99f | 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]c5c(Br)cccc5c4CC4(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": -25.66, "change": 2.95}, "qed": {"source": 0.29, "target": 0.5, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source... | bbbp+drd2+plogp | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.66,
"change": 2.95
},
"qed": {
"source": 0.29,
"target": 0.5,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.53,
"target": 0.96,
"change": 0.43
},
"mutageni... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:60b50c323661e8d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.28, "change": 1.01}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.68, "change": ... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.28,
"change": 1.01
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"mutagenicit... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(CC=Cc4ccco4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:009f04d22d852f46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 2.35, "change": 1.77}, "qed": {"source": 0.55, "target": 0.63, "change": 0.08}, "drd2": {"source": 0.25, "target": 0.86, "change": 0.61}, "bbbp": {"source": 0.71, "target": 0.91, "... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.35,
"change": 1.77
},
"qed": {
"source": 0.55,
"target": 0.63,
"change": 0.08
},
"drd2": {
"source": 0.25,
"target": 0.86,
"change": 0.61
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5d085ac9498842b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(C#N)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(C#N)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": 0.0, "target": 1.05, "change": 1.05}, "qed": {"source": 0.77, "target": 0.72, "change": -0.05}, "drd2": {"source": 0.05, "target": 0.39, "change": 0.34}, "bbbp": {"source": 0.5, "target": 0.8, "change": 0.3}, "mutagen... | bbbp+drd2+plogp | CN(C(=O)CNc1ccc(C#N)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": 0,
"target": 1.05,
"change": 1.05
},
"qed": {
"source": 0.77,
"target": 0.72,
"change": -0.05
},
"drd2": {
"source": 0.05,
"target": 0.39,
"change": 0.34
},
"bbbp": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"mutagenicity": {... | 2 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:113ed7268140b97b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCCC([NH+]2CCCC(CCCO)C2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response... | <SMILES> OCCCC1CCC[NH+](C2CCCN(CCc3ccc(F)cc3)C2)C1 </SMILES> | {"source_smiles": "CCN1CCCC([NH+]2CCCC(CCCO)C2)C1", "properties": {"plogp": {"source": -3.21, "target": -1.62, "change": 1.59}, "qed": {"source": 0.75, "target": 0.79, "change": 0.04}, "drd2": {"source": 0.02, "target": 0.9, "change": 0.88}, "bbbp": {"source": 0.42, "target": 0.65, "change": 0.23}, "mutagenicity": {"so... | bbbp+drd2+plogp | CCN1CCCC([NH+]2CCCC(CCCO)C2)C1 | OCCCC1CCC[NH+](C2CCCN(CCc3ccc(F)cc3)C2)C1 | {
"plogp": {
"source": -3.21,
"target": -1.62,
"change": 1.59
},
"qed": {
"source": 0.75,
"target": 0.79,
"change": 0.04
},
"drd2": {
"source": 0.02,
"target": 0.9,
"change": 0.88
},
"bbbp": {
"source": 0.42,
"target": 0.65,
"change": 0.23
},
"mutagenici... | 5 | train | seen | OCCCC1CCC[NH+](C2CCCN(CCc3ccc(F)cc3)C2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:469011102047cfa0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> C=C(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.26, "change": 1.77}, "qed": {"source": 0.73, "target": 0.81, "change": 0.08}, "drd2": {"source": 0.07, "target": 0.73, "change": 0.66}, "bbbp": {"source": 0.71, "target": 0.98, "change": 0.27}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | C=C(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | {
"plogp": {
"source": -0.51,
"target": 1.26,
"change": 1.77
},
"qed": {
"source": 0.73,
"target": 0.81,
"change": 0.08
},
"drd2": {
"source": 0.07,
"target": 0.73,
"change": 0.66
},
"bbbp": {
"source": 0.71,
"target": 0.98,
"change": 0.27
},
"mutagenici... | 2 | train | seen | C=C(C)CCCN1CCC(C)(c2cccc(O)c2)C(C)C1 | bbbp+drd2+plogp |
mumoinstruct:train:e127e56f52b8a5b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC5)c4n3)cc2)CC1 </SMILES> | {"source_smiles": "O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1", "properties": {"plogp": {"source": 0.1, "target": 1.11, "change": 1.01}, "qed": {"source": 0.73, "target": 0.76, "change": 0.03}, "drd2": {"source": 0.16, "target": 0.5, "change": 0.34}, "bbbp": {"source": 0.59, "target": 0.81, "change": 0.22}, "mutagenici... | bbbp+drd2+plogp | O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1 | CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC5)c4n3)cc2)CC1 | {
"plogp": {
"source": 0.1,
"target": 1.11,
"change": 1.01
},
"qed": {
"source": 0.73,
"target": 0.76,
"change": 0.03
},
"drd2": {
"source": 0.16,
"target": 0.5,
"change": 0.34
},
"bbbp": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"mutagenicity"... | 1 | train | seen | CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CC5)c4n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9c236bbc287fd442 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1", "properties": {"plogp": {"source": -1.25, "target": -0.14, "change": 1.11}, "qed": {"source": 0.65, "target": 0.9, "change": 0.25}, "drd2": {"source": 0.36, "target": 0.88, "change": 0.52}, "bbbp": {"source": 0.34, "target": 0.95, "change": 0.... | bbbp+drd2+plogp | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2[nH]c(=O)[nH]c2c1 | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 | {
"plogp": {
"source": -1.25,
"target": -0.14,
"change": 1.11
},
"qed": {
"source": 0.65,
"target": 0.9,
"change": 0.25
},
"drd2": {
"source": 0.36,
"target": 0.88,
"change": 0.52
},
"bbbp": {
"source": 0.34,
"target": 0.95,
"change": 0.61
},
"mutagenici... | 0 | train | seen | CC([NH2+]C1CCN(C(C)c2ccncc2)CC1)c1ccc2c(c1)CCC2 | bbbp+drd2+plogp |
mumoinstruct:train:dfed608ed7ef6a67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCC([NH3+])CCCc1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response sho... | <SMILES> CCCC(CCCc1cccc(O)c1)NCC </SMILES> | {"source_smiles": "CCCC([NH3+])CCCc1cccc(O)c1", "properties": {"plogp": {"source": -0.32, "target": 1.51, "change": 1.83}, "qed": {"source": 0.74, "target": 0.72, "change": -0.02}, "drd2": {"source": 0.15, "target": 0.56, "change": 0.41}, "bbbp": {"source": 0.54, "target": 0.82, "change": 0.28}, "mutagenicity": {"sourc... | bbbp+drd2+plogp | CCCC([NH3+])CCCc1cccc(O)c1 | CCCC(CCCc1cccc(O)c1)NCC | {
"plogp": {
"source": -0.32,
"target": 1.51,
"change": 1.83
},
"qed": {
"source": 0.74,
"target": 0.72,
"change": -0.02
},
"drd2": {
"source": 0.15,
"target": 0.56,
"change": 0.41
},
"bbbp": {
"source": 0.54,
"target": 0.82,
"change": 0.28
},
"mutagenic... | 1 | train | seen | CCCC(CCCc1cccc(O)c1)NCC | bbbp+drd2+plogp |
mumoinstruct:train:5980b5d73c704d37 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CCN(CC)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1", "properties": {"plogp": {"source": 0.18, "target": 1.38, "change": 1.2}, "qed": {"source": 0.42, "target": 0.37, "change": -0.05}, "drd2": {"source": 0.14, "target": 0.55, "change": 0.41}, "bbbp": {"source": 0.54, "target": 0.84, "change... | bbbp+drd2+plogp | O=S(=O)(NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2)c1ncn[nH]1 | CCN(CC)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 0.18,
"target": 1.38,
"change": 1.2
},
"qed": {
"source": 0.42,
"target": 0.37,
"change": -0.05
},
"drd2": {
"source": 0.14,
"target": 0.55,
"change": 0.41
},
"bbbp": {
"source": 0.54,
"target": 0.84,
"change": 0.3
},
"mutagenicity... | 0 | train | seen | CCN(CC)CCCS(=O)(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+drd2+plogp |
mumoinstruct:train:40d14fbfec4b9dad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)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(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.43, "change": 1.17}, "qed": {"source": 0.6, "target": 0.53, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.32, "target": 0.81, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.26,
"target": 1.43,
"change": 1.17
},
"qed": {
"source": 0.6,
"target": 0.53,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.32,
"target": 0.81,
"change": 0.49
},
"mutagenicit... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8f4f008708630326 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CC(C)N1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 </SMILES> | {"source_smiles": "CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1", "properties": {"plogp": {"source": 0.21, "target": 1.54, "change": 1.33}, "qed": {"source": 0.69, "target": 0.69, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.35, "target": 0.55, "change": 0.2}... | bbbp+drd2+plogp | CC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC(C)N1 | CC(C)N1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | {
"plogp": {
"source": 0.21,
"target": 1.54,
"change": 1.33
},
"qed": {
"source": 0.69,
"target": 0.69,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.35,
"target": 0.55,
"change": 0.2
},
"mutagenicity": ... | 5 | train | seen | CC(C)N1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b433a646d3fc0af7 | 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> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.44, "change": 2.2}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.09, "target": 0.49, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutagenicity": ... | bbbp+drd2+plogp | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -1.76,
"target": 0.44,
"change": 2.2
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.09,
"target": 0.49,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity... | 2 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | bbbp+drd2+plogp |
mumoinstruct:train:6ca399b658e3e9b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(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 (pena... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.81, "target": 1.93, "change": 1.12}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.7, "target": 0.94, "change": 0.24}... | bbbp+drd2+plogp | Cc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.81,
"target": 1.93,
"change": 1.12
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.7,
"target": 0.94,
"change": 0.24
},
"mutagenicity": ... | 5 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:43f10a8e44cf2a64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": 0.15, "target": 1.49, "change": 1.34}, "qed": {"source": 0.86, "target": 0.63, "change": -0.23}, "drd2": {"source": 0.03, "target": 0.46, "change": 0.43}, "bbbp": {"source": 0.67, "target": 0.91, "change": 0.24}, "mutagenicit... | bbbp+drd2+plogp | N#Cc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.49,
"change": 1.34
},
"qed": {
"source": 0.86,
"target": 0.63,
"change": -0.23
},
"drd2": {
"source": 0.03,
"target": 0.46,
"change": 0.43
},
"bbbp": {
"source": 0.67,
"target": 0.91,
"change": 0.24
},
"mutagenici... | 2 | train | seen | OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:44f797fa6c906b55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.19, "target": 0.84, "change": 1.03}, "qed": {"source": 0.48, "target": 0.53, "change": 0.05}, "drd2": {"source": 0.02, "target": 0.25, "change": 0.23}, "bbbp": {"source": 0.41, "target": 0.67, "chan... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.19,
"target": 0.84,
"change": 1.03
},
"qed": {
"source": 0.48,
"target": 0.53,
"change": 0.05
},
"drd2": {
"source": 0.02,
"target": 0.25,
"change": 0.23
},
"bbbp": {
"source": 0.41,
"target": 0.67,
"change": 0.26
},
"mutagenici... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:2cf11fa288cd0cd3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1", "properties": {"plogp": {"source": 2.92, "target": 4.17, "change": 1.25}, "qed": {"source": 0.55, "target": 0.33, "change": -0.22}, "drd2": {"source": 0.02, "target": 0.72, "change": 0.7}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23}... | bbbp+drd2+plogp | COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1 | {
"plogp": {
"source": 2.92,
"target": 4.17,
"change": 1.25
},
"qed": {
"source": 0.55,
"target": 0.33,
"change": -0.22
},
"drd2": {
"source": 0.02,
"target": 0.72,
"change": 0.7
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(Cl)cc4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:dcf81880d2401c83 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21", "properties": {"plogp": {"source": -0.87, "target": 0.52, "change": 1.39}, "qed": {"source": 0.66, "target": 0.68, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.49, "target": 0.89, "change": 0.... | bbbp+drd2+plogp | CN1C(=O)C(=O)c2cc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)ccc21 | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 | {
"plogp": {
"source": -0.87,
"target": 0.52,
"change": 1.39
},
"qed": {
"source": 0.66,
"target": 0.68,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.49,
"target": 0.89,
"change": 0.4
},
"mutagenicity":... | 1 | train | seen | Cc1cc(-c2cc3ncn(C)c(=O)c3c(NC3CCOC3)n2)ccc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fd61b801ac8517bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1", "properties": {"plogp": {"source": 0.33, "target": 1.48, "change": 1.15}, "qed": {"source": 0.48, "target": 0.45, "change": -0.03}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.28, "target": 0.76, "change": 0.48}, "mu... | bbbp+drd2+plogp | COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | {
"plogp": {
"source": 0.33,
"target": 1.48,
"change": 1.15
},
"qed": {
"source": 0.48,
"target": 0.45,
"change": -0.03
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.28,
"target": 0.76,
"change": 0.48
},
"mutagenicit... | 5 | train | seen | COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2d847412242835b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ccc2oc(=O)cc(CN3CC[NH+](C)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1 </SMILES> | {"source_smiles": "CCc1ccc2oc(=O)cc(CN3CC[NH+](C)CC3)c2c1", "properties": {"plogp": {"source": -1.4, "target": 2.28, "change": 3.68}, "qed": {"source": 0.84, "target": 0.66, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.83, "change": 0.82}, "bbbp": {"source": 0.69, "target": 0.97, "change": 0.28}, "mutagenicit... | bbbp+drd2+plogp | CCc1ccc2oc(=O)cc(CN3CC[NH+](C)CC3)c2c1 | CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1 | {
"plogp": {
"source": -1.4,
"target": 2.28,
"change": 3.68
},
"qed": {
"source": 0.84,
"target": 0.66,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.83,
"change": 0.82
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenici... | 0 | train | seen | CCc1ccc2oc(=O)cc(CN3CCN(c4ccc(F)cc4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:9894669891043b9f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeff... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 2.13, "change": 1.55}, "qed": {"source": 0.55, "target": 0.63, "change": 0.08}, "drd2": {"source": 0.25, "target": 0.98, "change": 0.73}, "bbbp": {"source": 0.71, "target": 0.95, "... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.13,
"change": 1.55
},
"qed": {
"source": 0.55,
"target": 0.63,
"change": 0.08
},
"drd2": {
"source": 0.25,
"target": 0.98,
"change": 0.73
},
"bbbp": {
"source": 0.71,
"target": 0.95,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(C(F)(F)F)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:837c2c4079d94ec8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1CCN(C)CC1 </SMILES> | {"source_smiles": "CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1", "properties": {"plogp": {"source": 1.02, "target": 2.23, "change": 1.21}, "qed": {"source": 0.59, "target": 0.59, "change": 0.0}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.54, "target": 0.89, "change": 0.35... | bbbp+drd2+plogp | CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)C(=O)C1 | CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1CCN(C)CC1 | {
"plogp": {
"source": 1.02,
"target": 2.23,
"change": 1.21
},
"qed": {
"source": 0.59,
"target": 0.59,
"change": 0
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.54,
"target": 0.89,
"change": 0.35
},
"mutagenicity":... | 2 | train | seen | CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1C1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:4fc163700d2c2a12 | 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(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1", "properties": {"plogp": {"source": 0.28, "target": 1.32, "change": 1.04}, "qed": {"source": 0.66, "target": 0.7, "change": 0.04}, "drd2": {"source": 0.24, "target": 0.57, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.88, "change": 0.45}, "... | bbbp+drd2+plogp | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CCO)CC1 | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": 0.28,
"target": 1.32,
"change": 1.04
},
"qed": {
"source": 0.66,
"target": 0.7,
"change": 0.04
},
"drd2": {
"source": 0.24,
"target": 0.57,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.88,
"change": 0.45
},
"mutagenicity... | 0 | train | seen | CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:833925b7a1536aaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NC(C)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 </SMILES> | {"source_smiles": "CC(=O)NC(C)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1", "properties": {"plogp": {"source": -0.04, "target": 1.1, "change": 1.14}, "qed": {"source": 0.53, "target": 0.57, "change": 0.04}, "drd2": {"source": 0.0, "target": 0.42, "change": 0.42}, "bbbp": {"source": 0.43, "target": 0.82, "change": 0.39}, "m... | bbbp+drd2+plogp | CC(=O)NC(C)c1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 | {
"plogp": {
"source": -0.04,
"target": 1.1,
"change": 1.14
},
"qed": {
"source": 0.53,
"target": 0.57,
"change": 0.04
},
"drd2": {
"source": 0,
"target": 0.42,
"change": 0.42
},
"bbbp": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"mutagenicity":... | 2 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b9b2e678a5501daf | 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> N=C(N)Nc1ccc2[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": -19.77, "change": 9.04}, "qed": {"source": 0.26, "target": 0.26, "change": 0.0}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.57... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.77,
"change": 9.04
},
"qed": {
"source": 0.26,
"target": 0.26,
"change": 0
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:81b2a78a4f755c02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.46, "target": 1.79, "change": 1.33}, "qed": {"source": 0.34, "target": 0.22, "change": -0.12}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0.32, "target": 0.67, "ch... | bbbp+drd2+plogp | Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.46,
"target": 1.79,
"change": 1.33
},
"qed": {
"source": 0.34,
"target": 0.22,
"change": -0.12
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.32,
"target": 0.67,
"change": 0.35
},
"mutagenici... | 0 | train | seen | Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:d9195559296d0353 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1", "properties": {"plogp": {"source": 0.85, "target": 2.8, "change": 1.95}, "qed": {"source": 0.46, "target": 0.52, "change": 0.06}, "drd2": {"source": 0.03, "target": 0.35, "change": 0.32}, "bbbp": {"source": 0.48, "target": 0.91, "change": 0.43}, "mutag... | bbbp+drd2+plogp | NCC(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 0.85,
"target": 2.8,
"change": 1.95
},
"qed": {
"source": 0.46,
"target": 0.52,
"change": 0.06
},
"drd2": {
"source": 0.03,
"target": 0.35,
"change": 0.32
},
"bbbp": {
"source": 0.48,
"target": 0.91,
"change": 0.43
},
"mutagenicity... | 2 | train | seen | CN1CCC(CNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dfbe9dfda27ae0b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)C5)cc4)c3)c(OC)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 </SMILES> | {"source_smiles": "CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)C5)cc4)c3)c(OC)cc21", "properties": {"plogp": {"source": 1.01, "target": 2.69, "change": 1.68}, "qed": {"source": 0.34, "target": 0.27, "change": -0.07}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.25, "target": 0.78, "cha... | bbbp+drd2+plogp | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(CN5CCC(O)C5)cc4)c3)c(OC)cc21 | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 | {
"plogp": {
"source": 1.01,
"target": 2.69,
"change": 1.68
},
"qed": {
"source": 0.34,
"target": 0.27,
"change": -0.07
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.25,
"target": 0.78,
"change": 0.53
},
"mutagenicit... | 4 | train | seen | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCCF)CC5)cc4)c3)c(OC)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:7d04b36fd232ce75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": 0.59, "target": 1.82, "change": 1.23}, "qed": {"source": 0.49, "target": 0.68, "change": 0.19}, "drd2": {"source": 0.2, "target": 0.96, "change": 0.76}, "bbbp": {"source": 0.41, "target": 0.64, "chang... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": 0.59,
"target": 1.82,
"change": 1.23
},
"qed": {
"source": 0.49,
"target": 0.68,
"change": 0.19
},
"drd2": {
"source": 0.2,
"target": 0.96,
"change": 0.76
},
"bbbp": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"mutagenicity... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:34c9345283d6f579 | 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> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </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": -18.64, "change": 10.54}, "qed": {"source": 0.16, "target": 0.53, "change": 0.37}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"sourc... | bbbp+drd2+plogp | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -18.64,
"change": 10.54
},
"qed": {
"source": 0.16,
"target": 0.53,
"change": 0.37
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.3,
"target": 0.93,
"change": 0.63
},
"mutageni... | 1 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:0dd0f1f5ab48d9d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your res... | <SMILES> COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1", "properties": {"plogp": {"source": -0.39, "target": 1.2, "change": 1.59}, "qed": {"source": 0.56, "target": 0.54, "change": -0.02}, "drd2": {"source": 0.01, "target": 0.56, "change": 0.55}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.3}, "mutagenicity": ... | bbbp+drd2+plogp | OCCN1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.39,
"target": 1.2,
"change": 1.59
},
"qed": {
"source": 0.56,
"target": 0.54,
"change": -0.02
},
"drd2": {
"source": 0.01,
"target": 0.56,
"change": 0.55
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | COc1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:012e4d161e2503db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.2, "target": 1.2, "change": 1.0}, "qed": {"source": 0.82, "target": 0.88, "change": 0.06}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.26, "target": 0.7, "change": 0.44}, "... | bbbp+drd2+plogp | CC[N+](C)(C)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.2,
"change": 1
},
"qed": {
"source": 0.82,
"target": 0.88,
"change": 0.06
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.26,
"target": 0.7,
"change": 0.44
},
"mutagenicity": {
... | 1 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a846504b007d1f34 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1C(=O)CCCc2cc(NC(=O)c3cc(OC(C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl </SMILES> | {"source_smiles": "CCN1C(=O)CCCc2cc(NC(=O)c3cc(OC(C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21", "properties": {"plogp": {"source": -1.16, "target": 1.9, "change": 3.06}, "qed": {"source": 0.39, "target": 0.42, "change": 0.03}, "drd2": {"source": 0.03, "target": 0.42, "change": 0.39}, "bbbp": {"source": 0.45, "target": 0.67, "c... | bbbp+drd2+plogp | CCN1C(=O)CCCc2cc(NC(=O)c3cc(OC(C)c4c(Cl)ccc(F)c4Cl)c[nH]c3=O)ccc21 | CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl | {
"plogp": {
"source": -1.16,
"target": 1.9,
"change": 3.06
},
"qed": {
"source": 0.39,
"target": 0.42,
"change": 0.03
},
"drd2": {
"source": 0.03,
"target": 0.42,
"change": 0.39
},
"bbbp": {
"source": 0.45,
"target": 0.67,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl | bbbp+drd2+plogp |
mumoinstruct:train:f39a6dc42f15730a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES> | {"source_smiles": "C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1", "properties": {"plogp": {"source": 1.2, "target": 2.27, "change": 1.07}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.39, "target": 0.95, "change": 0.56}, "mutagenicity"... | bbbp+drd2+plogp | C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | {
"plogp": {
"source": 1.2,
"target": 2.27,
"change": 1.07
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.39,
"target": 0.95,
"change": 0.56
},
"mutagenicity": ... | 2 | train | seen | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.22, "change": 2.38}, "qed": {"source": 0.34, "target": 0.52, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.65, "change": 0.59}, "bbbp": {"source": 0.52, "target": 0.87, "cha... | bbbp+drd2+plogp | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | {
"plogp": {
"source": -21.6,
"target": -19.22,
"change": 2.38
},
"qed": {
"source": 0.34,
"target": 0.52,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.65,
"change": 0.59
},
"bbbp": {
"source": 0.52,
"target": 0.87,
"change": 0.35
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cc2ccccc2o1 | bbbp+drd2+plogp |
mumoinstruct:train:b69497c72d89960f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC(=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 coeffi... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "CN(C)CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.39, "target": 1.45, "change": 1.06}, "qed": {"source": 0.57, "target": 0.62, "change": 0.05}, "drd2": {"source": 0.04, "target": 0.55, "change": 0.51}, "bbbp": {"source": 0.59, "target": 0.92, "c... | bbbp+drd2+plogp | CN(C)CC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": 0.39,
"target": 1.45,
"change": 1.06
},
"qed": {
"source": 0.57,
"target": 0.62,
"change": 0.05
},
"drd2": {
"source": 0.04,
"target": 0.55,
"change": 0.51
},
"bbbp": {
"source": 0.59,
"target": 0.92,
"change": 0.33
},
"mutagenicit... | 4 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:26e37413425950b2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)CC1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1", "properties": {"plogp": {"source": -0.08, "target": 1.91, "change": 1.99}, "qed": {"source": 0.29, "target": 0.35, "change": 0.06}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.36, "target": 0.8... | bbbp+drd2+plogp | COc1cc(C(=O)NCC(O)CO)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 | CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)CC1 | {
"plogp": {
"source": -0.08,
"target": 1.91,
"change": 1.99
},
"qed": {
"source": 0.29,
"target": 0.35,
"change": 0.06
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.36,
"target": 0.84,
"change": 0.48
},
"mutagenici... | 2 | train | seen | CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d76d0567215aef80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octa... | <SMILES> OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -27.99, "target": -17.52, "change": 10.47}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.91, "change": 0.88}, "bbbp": {"so... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -27.99,
"target": -17.52,
"change": 10.47
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.91,
"change": 0.88
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutage... | 1 | train | seen | OC12Cc3c([nH]c4ccccc34)C3Oc4c(-c5ccccc5)ccc5c4C31CCN(CC1CC1)C2C5 | bbbp+drd2+plogp |
mumoinstruct:train:ee2c690823512a9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient... | <SMILES> CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 </SMILES> | {"source_smiles": "COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1", "properties": {"plogp": {"source": -20.89, "target": -0.07, "change": 20.82}, "qed": {"source": 0.43, "target": 0.67, "change": 0.24}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.35, "target": 0.58, "ch... | bbbp+drd2+plogp | COc1ccc(C=NNC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OCC3C)cc1 | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | {
"plogp": {
"source": -20.89,
"target": -0.07,
"change": 20.82
},
"qed": {
"source": 0.43,
"target": 0.67,
"change": 0.24
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.35,
"target": 0.58,
"change": 0.23
},
"mutagen... | 1 | train | seen | CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c23 | bbbp+drd2+plogp |
mumoinstruct:train:9e41b36643cae6ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 </SMILES> | {"source_smiles": "CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1", "properties": {"plogp": {"source": -0.26, "target": 0.99, "change": 1.25}, "qed": {"source": 0.68, "target": 0.79, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.5, "change": 0.49}, "bbbp": {"source": 0.47, "target": 0.83, "change": 0.36}, "muta... | bbbp+drd2+plogp | CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | {
"plogp": {
"source": -0.26,
"target": 0.99,
"change": 1.25
},
"qed": {
"source": 0.68,
"target": 0.79,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.5,
"change": 0.49
},
"bbbp": {
"source": 0.47,
"target": 0.83,
"change": 0.36
},
"mutagenicit... | 2 | train | seen | CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:2ed169fb1aada50b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CC(C)N(CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C </SMILES> | {"source_smiles": "O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1", "properties": {"plogp": {"source": -3.44, "target": 1.16, "change": 4.6}, "qed": {"source": 0.48, "target": 0.41, "change": -0.07}, "drd2": {"source": 0.0, "target": 0.24, "change": 0.24}, "bbbp": {"source": 0.33, "target": 0.7, "change": 0.37},... | bbbp+drd2+plogp | O=CN1CCCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1 | CC(C)N(CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C | {
"plogp": {
"source": -3.44,
"target": 1.16,
"change": 4.6
},
"qed": {
"source": 0.48,
"target": 0.41,
"change": -0.07
},
"drd2": {
"source": 0,
"target": 0.24,
"change": 0.24
},
"bbbp": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"mutagenicity":... | 5 | train | seen | CC(C)N(CCN1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1)C(C)C | bbbp+drd2+plogp |
mumoinstruct:train:ef77a2d2b6559a43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.67, "change": 1.01}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.97, "change": 0.59}, "bbbp": {"source": 0.36, "target": 0.57, "ch... | bbbp+drd2+plogp | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.67,
"change": 1.01
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicit... | 1 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0d79018664fba699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(CO)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 (pe... | <SMILES> O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 </SMILES> | {"source_smiles": "O=C(C(CO)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.28, "target": 0.6, "change": 1.88}, "qed": {"source": 0.58, "target": 0.51, "change": -0.07}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.51, "target": 0.86, "change": ... | bbbp+drd2+plogp | O=C(C(CO)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": -1.28,
"target": 0.6,
"change": 1.88
},
"qed": {
"source": 0.58,
"target": 0.51,
"change": -0.07
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenici... | 2 | train | seen | O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3nccs3)CC2)c(F)c1 | 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> C[N+](C)(C)Cc1ccc2[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": -19.27, "change": 9.54}, "qed": {"source": 0.26, "target": 0.49, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.27,
"change": 9.54
},
"qed": {
"source": 0.26,
"target": 0.49,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutagen... | 4 | train | seen | C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:8b0c2546f5498a70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 1.57, "change": 1.14}, "qed": {"source": 0.52, "target": 0.65, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.45, "change": 0.4}, "bbbp": {"source": 0.39, "target": 0.9, "change": 0.51}, "mutageni... | bbbp+drd2+plogp | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | {
"plogp": {
"source": 0.43,
"target": 1.57,
"change": 1.14
},
"qed": {
"source": 0.52,
"target": 0.65,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.45,
"change": 0.4
},
"bbbp": {
"source": 0.39,
"target": 0.9,
"change": 0.51
},
"mutagenicity"... | 4 | train | seen | CN1CCN(CCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 | bbbp+drd2+plogp |
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