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:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.82, "target": 1.06, "change": 1.88}, "qed": {"source": 0.61, "target": 0.56, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.57, "change": 0.56}, "bbbp": {"source": 0.44, "target": 0.86, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 1.06,
"change": 1.88
},
"qed": {
"source": 0.61,
"target": 0.56,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.57,
"change": 0.56
},
"bbbp": {
"source": 0.44,
"target": 0.86,
"change": 0.42
},
"mutagenic... | 5 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:70ce121db2d67c3c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> Cc1ccc(CCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1", "properties": {"plogp": {"source": -1.35, "target": 2.45, "change": 3.8}, "qed": {"source": 0.87, "target": 0.86, "change": -0.01}, "drd2": {"source": 0.08, "target": 0.28, "change": 0.2}, "bbbp": {"source": 0.48, "target": 0.97, "change": 0.49}, "mutagenicit... | bbbp+drd2+plogp | Cc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 | Cc1ccc(CCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 | {
"plogp": {
"source": -1.35,
"target": 2.45,
"change": 3.8
},
"qed": {
"source": 0.87,
"target": 0.86,
"change": -0.01
},
"drd2": {
"source": 0.08,
"target": 0.28,
"change": 0.2
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutagenicit... | 2 | val | seen | Cc1ccc(CCN2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:f7a35cf195abe417 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <SMILES> CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 </SMILES> | {"source_smiles": "CC1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1", "properties": {"plogp": {"source": 1.37, "target": 3.12, "change": 1.75}, "qed": {"source": 0.82, "target": 0.72, "change": -0.1}, "drd2": {"source": 0.42, "target": 0.67, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenici... | bbbp+drd2+plogp | CC1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | {
"plogp": {
"source": 1.37,
"target": 3.12,
"change": 1.75
},
"qed": {
"source": 0.82,
"target": 0.72,
"change": -0.1
},
"drd2": {
"source": 0.42,
"target": 0.67,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenicity... | 2 | val | seen | CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ded25d7b933572a3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.26, "change": 2.75}, "qed": {"source": 0.48, "target": 0.49, "change": 0.01}, "drd2": {"source": 0.05, "target": 0.32, "change": 0.27}, "bbbp": {"source": 0.24, "target": 0.49, "change": 0.... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.26,
"change": 2.75
},
"qed": {
"source": 0.48,
"target": 0.49,
"change": 0.01
},
"drd2": {
"source": 0.05,
"target": 0.32,
"change": 0.27
},
"bbbp": {
"source": 0.24,
"target": 0.49,
"change": 0.25
},
"mutagenici... | 1 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:93f25e3482067256 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)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(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.27, "target": 0.77, "change": 1.04}, "qed": {"source": 0.53, "target": 0.53, "change": 0.0}, "drd2": {"source": 0.07, "target": 0.35, "change": 0.28}, "bbbp": {"source": 0.51, "target": 0.75, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCOC4(CCNCC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.27,
"target": 0.77,
"change": 1.04
},
"qed": {
"source": 0.53,
"target": 0.53,
"change": 0
},
"drd2": {
"source": 0.07,
"target": 0.35,
"change": 0.28
},
"bbbp": {
"source": 0.51,
"target": 0.75,
"change": 0.24
},
"mutagenicity"... | 4 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:cc0f301b91d6d6a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CCO4)c(C)c3oc2=O)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C </SMILES> | {"source_smiles": "CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CCO4)c(C)c3oc2=O)ccc1O", "properties": {"plogp": {"source": 0.77, "target": 3.22, "change": 2.45}, "qed": {"source": 0.35, "target": 0.15, "change": -0.2}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.15, "target": 0.58, "change": 0... | bbbp+drd2+plogp | CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CC(O)CCO4)c(C)c3oc2=O)ccc1O | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | {
"plogp": {
"source": 0.77,
"target": 3.22,
"change": 2.45
},
"qed": {
"source": 0.35,
"target": 0.15,
"change": -0.2
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.15,
"target": 0.58,
"change": 0.43
},
"mutagenicity":... | 4 | val | seen | CCCN(CCC)CCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C | bbbp+drd2+plogp |
mumoinstruct:train:fa60ecc8913afcfa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water parti... | <SMILES> CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 </SMILES> | {"source_smiles": "CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1", "properties": {"plogp": {"source": 1.49, "target": 2.54, "change": 1.05}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.35, "target"... | bbbp+drd2+plogp | CC(C)Oc1ccc(N2CCN(Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1NC(=O)c1cnccn1 | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | {
"plogp": {
"source": 1.49,
"target": 2.54,
"change": 1.05
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"mutagenicity"... | 1 | val | seen | CC(C)Oc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1NC(=O)c1cnccn1 | bbbp+drd2+plogp |
mumoinstruct:train:5c0101a34ce6f986 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.22, "target": 0.83, "change": 1.05}, "qed": {"source": 0.89, "target": 0.82, "change": -0.07}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.39, "target": 0.61, "change": 0.22}, "mutag... | bbbp+drd2+plogp | NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.22,
"target": 0.83,
"change": 1.05
},
"qed": {
"source": 0.89,
"target": 0.82,
"change": -0.07
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.39,
"target": 0.61,
"change": 0.22
},
"mutagenici... | 5 | val | seen | C=CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:b0374546e5d9889e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CN2CC(N3CCN(CCO)CC3)C[S+]2(=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> Cc1ccc(CN2CC(N3CCN(CC4CC4)CC3)C[S+]2(=O)[O-])cc1 </SMILES> | {"source_smiles": "Cc1ccc(CN2CC(N3CCN(CCO)CC3)C[S+]2(=O)[O-])cc1", "properties": {"plogp": {"source": -2.38, "target": -1.37, "change": 1.01}, "qed": {"source": 0.77, "target": 0.75, "change": -0.02}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.53, "target": 0.94, "change": 0.41}, "mu... | bbbp+drd2+plogp | Cc1ccc(CN2CC(N3CCN(CCO)CC3)C[S+]2(=O)[O-])cc1 | Cc1ccc(CN2CC(N3CCN(CC4CC4)CC3)C[S+]2(=O)[O-])cc1 | {
"plogp": {
"source": -2.38,
"target": -1.37,
"change": 1.01
},
"qed": {
"source": 0.77,
"target": 0.75,
"change": -0.02
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.53,
"target": 0.94,
"change": 0.41
},
"mutageni... | 5 | val | seen | Cc1ccc(CN2CC(N3CCN(CC4CC4)CC3)C[S+]2(=O)[O-])cc1 | bbbp+drd2+plogp |
mumoinstruct:train:95ceb009ff7015a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Y... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1", "properties": {"plogp": {"source": 1.85, "target": 2.89, "change": 1.04}, "qed": {"source": 0.49, "target": 0.53, "change": 0.04}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.65, "target": 0.96, "change": 0.31}, "mutageni... | bbbp+drd2+plogp | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 | {
"plogp": {
"source": 1.85,
"target": 2.89,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.53,
"change": 0.04
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.65,
"target": 0.96,
"change": 0.31
},
"mutagenicit... | 2 | val | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2b1a05aecb13391f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O", "properties": {"plogp": {"source": -0.35, "target": 1.2, "change": 1.55}, "qed": {"source": 0.78, "target": 0.88, "change": 0.1}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.7, "change": 0.27}, "... | bbbp+drd2+plogp | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C(=O)O | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.35,
"target": 1.2,
"change": 1.55
},
"qed": {
"source": 0.78,
"target": 0.88,
"change": 0.1
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.7,
"change": 0.27
},
"mutagenicity"... | 2 | val | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2d87bdc5995b935e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your re... | <SMILES> Oc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1", "properties": {"plogp": {"source": -2.66, "target": 0.56, "change": 3.22}, "qed": {"source": 0.82, "target": 0.8, "change": -0.02}, "drd2": {"source": 0.1, "target": 0.97, "change": 0.87}, "bbbp": {"source": 0.63, "target": 0.94, "change": 0.31}, "mutagenicity":... | bbbp+drd2+plogp | C[NH+]1CCN(CC(O)COC2CCCc3ccccc32)CC1 | Oc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 | {
"plogp": {
"source": -2.66,
"target": 0.56,
"change": 3.22
},
"qed": {
"source": 0.82,
"target": 0.8,
"change": -0.02
},
"drd2": {
"source": 0.1,
"target": 0.97,
"change": 0.87
},
"bbbp": {
"source": 0.63,
"target": 0.94,
"change": 0.31
},
"mutagenicit... | 1 | val | seen | Oc1ccccc1N1CCN(CC(O)COC2CCCc3ccccc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3cf89af25aafa360 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(F)cc5)nn4)S(=O)(=O)C3)CC2)c1 </SMILES> | {"source_smiles": "O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1", "properties": {"plogp": {"source": -2.07, "target": -0.23, "change": 1.84}, "qed": {"source": 0.63, "target": 0.5, "change": -0.13}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.7, "target": 0.93, "change": 0.23}, ... | bbbp+drd2+plogp | O=S1(=O)CC(N2CCN(CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1 | Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(F)cc5)nn4)S(=O)(=O)C3)CC2)c1 | {
"plogp": {
"source": -2.07,
"target": -0.23,
"change": 1.84
},
"qed": {
"source": 0.63,
"target": 0.5,
"change": -0.13
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.7,
"target": 0.93,
"change": 0.23
},
"mutagenici... | 1 | val | seen | Cc1cccc(CN2CCN(C3CN(Cc4cn(Cc5ccc(F)cc5)nn4)S(=O)(=O)C3)CC2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:4c0aeef00457a8e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1", "properties": {"plogp": {"source": 0.41, "target": 1.45, "change": 1.04}, "qed": {"source": 0.6, "target": 0.62, "change": 0.02}, "drd2": {"source": 0.26, "target": 0.55, "change": 0.29}, "bbbp": {"source": 0.45, "target": 0.92, "change": 0... | bbbp+drd2+plogp | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": 0.41,
"target": 1.45,
"change": 1.04
},
"qed": {
"source": 0.6,
"target": 0.62,
"change": 0.02
},
"drd2": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"bbbp": {
"source": 0.45,
"target": 0.92,
"change": 0.47
},
"mutagenicity... | 2 | val | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2ebe538239530919 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your... | <SMILES> Cc1ccc(CNC(=O)N2CCCN(CC(F)F)CC2)cc1F </SMILES> | {"source_smiles": "Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F", "properties": {"plogp": {"source": -4.86, "target": -2.19, "change": 2.67}, "qed": {"source": 0.87, "target": 0.92, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.6, "target": 0.99, "change": 0.39}, "mutagenici... | bbbp+drd2+plogp | Cc1ccc(CNC(=O)N2CCC[NH+](C(C)C)CC2)cc1F | Cc1ccc(CNC(=O)N2CCCN(CC(F)F)CC2)cc1F | {
"plogp": {
"source": -4.86,
"target": -2.19,
"change": 2.67
},
"qed": {
"source": 0.87,
"target": 0.92,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenici... | 5 | val | seen | Cc1ccc(CNC(=O)N2CCCN(CC(F)F)CC2)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:6deb61cad5b58cbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCCN1CC2 </SMILES> | {"source_smiles": "Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2", "properties": {"plogp": {"source": -2.67, "target": 1.03, "change": 3.7}, "qed": {"source": 0.54, "target": 0.47, "change": -0.07}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.55, "target": 0.88, "change": 0.... | bbbp+drd2+plogp | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C(=O)NCCC2 | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCCN1CC2 | {
"plogp": {
"source": -2.67,
"target": 1.03,
"change": 3.7
},
"qed": {
"source": 0.54,
"target": 0.47,
"change": -0.07
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenici... | 5 | val | seen | Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)C1CCCN1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:217c01d02895bffd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC(=O)N(Cc1ccccc1)CC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 </SMILES> | {"source_smiles": "OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1", "properties": {"plogp": {"source": -0.59, "target": 0.94, "change": 1.53}, "qed": {"source": 0.76, "target": 0.45, "change": -0.31}, "drd2": {"source": 0.18, "target": 0.57, "change": 0.39}, "bbbp": {"source": 0.52, "target": 0.81, "change": 0.29}, "mutagenici... | bbbp+drd2+plogp | OC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | CC(=O)N(Cc1ccccc1)CC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | {
"plogp": {
"source": -0.59,
"target": 0.94,
"change": 1.53
},
"qed": {
"source": 0.76,
"target": 0.45,
"change": -0.31
},
"drd2": {
"source": 0.18,
"target": 0.57,
"change": 0.39
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenic... | 5 | val | seen | CC(=O)N(Cc1ccccc1)CC1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 | bbbp+drd2+plogp |
mumoinstruct:train:82367668248c719d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(F)c5F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.3, "change": 1.2}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.55, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.92, "change": 0.... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.3,
"change": 1.2
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicity"... | 2 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5c(F)ccc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:cbbfce4079d9c20a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCCN(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 coefficien... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": -2.42, "target": 1.78, "change": 4.2}, "qed": {"source": 0.63, "target": 0.55, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.71, "target": 0.96, "chang... | bbbp+drd2+plogp | CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": -2.42,
"target": 1.78,
"change": 4.2
},
"qed": {
"source": 0.63,
"target": 0.55,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.71,
"target": 0.96,
"change": 0.25
},
"mutagenicit... | 2 | val | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:43a7038ed9d52ba8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21", "properties": {"plogp": {"source": -0.65, "target": 1.14, "change": 1.79}, "qed": {"source": 0.87, "target": 0.7, "change": -0.17}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.37, "target": 0.63, "change": 0.26}, "mutag... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -0.65,
"target": 1.14,
"change": 1.79
},
"qed": {
"source": 0.87,
"target": 0.7,
"change": -0.17
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.37,
"target": 0.63,
"change": 0.26
},
"mutagenicity"... | 2 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:0bb11006ca3c85d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <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)c4ccccc4N)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.48, "target": 0.58, "change": 1.06}, "qed": {"source": 0.59, "target": 0.66, "change": 0.07}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.48, "target": 0.71, "chang... | bbbp+drd2+plogp | CC(=O)NCC1CN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4N)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.48,
"target": 0.58,
"change": 1.06
},
"qed": {
"source": 0.59,
"target": 0.66,
"change": 0.07
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenicity"... | 4 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:8601ee582bd93784 | 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(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <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(Cc4oc(CCl)cc(=O)c4O)CC3)cc21", "properties": {"plogp": {"source": 0.43, "target": 1.67, "change": 1.24}, "qed": {"source": 0.51, "target": 0.7, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.26, "target": 0.56, "change... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(CCl)cc(=O)c4O)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.43,
"target": 1.67,
"change": 1.24
},
"qed": {
"source": 0.51,
"target": 0.7,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity"... | 4 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:96046095516277b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -1.49, "target": 1.82, "change": 3.31}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.96, "change": 0.91}, "bbbp": {"source": 0.24, "target": 0.64, "change": 0.4... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(CO)(CO)CO)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -1.49,
"target": 1.82,
"change": 3.31
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.96,
"change": 0.91
},
"bbbp": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"mutagenicity... | 4 | val | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:931510e3e909fc14 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 </SMILES> | {"source_smiles": "O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": 1.34, "target": 3.5, "change": 2.16}, "qed": {"source": 0.7, "target": 0.28, "change": -0.42}, "drd2": {"source": 0.12, "target": 0.72, "change": 0.6}, "bbbp": {"source": 0.72, "target": 0.96, "change": 0.24}, "mutagenic... | bbbp+drd2+plogp | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 | {
"plogp": {
"source": 1.34,
"target": 3.5,
"change": 2.16
},
"qed": {
"source": 0.7,
"target": 0.28,
"change": -0.42
},
"drd2": {
"source": 0.12,
"target": 0.72,
"change": 0.6
},
"bbbp": {
"source": 0.72,
"target": 0.96,
"change": 0.24
},
"mutagenicity"... | 2 | val | seen | Clc1ccc(C(c2ccccc2)N2CCN(CCOCc3cccc4ccccc34)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:18e95db1e173045f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c2c(n(O)c3ccc(Cl)cc13)CC(c1ccc(Cl)c(Cl)c1)CC2=NCCCNCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCN(CC)CCCN=C1CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O </SMILES> | {"source_smiles": "O=c1c2c(n(O)c3ccc(Cl)cc13)CC(c1ccc(Cl)c(Cl)c1)CC2=NCCCNCCO", "properties": {"plogp": {"source": 1.22, "target": 2.47, "change": 1.25}, "qed": {"source": 0.32, "target": 0.29, "change": -0.03}, "drd2": {"source": 0.31, "target": 0.83, "change": 0.52}, "bbbp": {"source": 0.63, "target": 0.9, "change": ... | bbbp+drd2+plogp | O=c1c2c(n(O)c3ccc(Cl)cc13)CC(c1ccc(Cl)c(Cl)c1)CC2=NCCCNCCO | CCN(CC)CCCN=C1CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O | {
"plogp": {
"source": 1.22,
"target": 2.47,
"change": 1.25
},
"qed": {
"source": 0.32,
"target": 0.29,
"change": -0.03
},
"drd2": {
"source": 0.31,
"target": 0.83,
"change": 0.52
},
"bbbp": {
"source": 0.63,
"target": 0.9,
"change": 0.27
},
"mutagenicit... | 2 | val | seen | CCN(CC)CCCN=C1CC(c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O | bbbp+drd2+plogp |
mumoinstruct:train:1bd2ce5cebe4d764 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCC(n2nccc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your response should... | <SMILES> CN1CCC(n2nccc2N)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCC(n2nccc2N)CC1", "properties": {"plogp": {"source": -3.8, "target": -0.5, "change": 3.3}, "qed": {"source": 0.6, "target": 0.69, "change": 0.09}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.46}, "mutagenicity": {"source": 0.14... | bbbp+drd2+plogp | C[NH+]1CCC(n2nccc2N)CC1 | CN1CCC(n2nccc2N)CC1 | {
"plogp": {
"source": -3.8,
"target": -0.5,
"change": 3.3
},
"qed": {
"source": 0.6,
"target": 0.69,
"change": 0.09
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenicity":... | 5 | val | seen | CN1CCC(n2nccc2N)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:54131939085c1126 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.09, "target": 1.81, "change": 1.72}, "qed": {"source": 0.47, "target": 0.32, "change": -0.15}, "drd2": {"source": 0.29, "target": 0.59, "change": 0.3}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn[nH]5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.09,
"target": 1.81,
"change": 1.72
},
"qed": {
"source": 0.47,
"target": 0.32,
"change": -0.15
},
"drd2": {
"source": 0.29,
"target": 0.59,
"change": 0.3
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity... | 2 | val | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)ccc5C(F)(F)F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:44f7055b02b5354f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> COc1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1", "properties": {"plogp": {"source": -0.05, "target": 2.39, "change": 2.44}, "qed": {"source": 0.74, "target": 0.59, "change": -0.15}, "drd2": {"source": 0.0, "target": 0.29, "change": 0.29}, "bbbp": {"source": 0.6, "target": 0.81, "change": 0.21}, "mutagenicity": {"... | bbbp+drd2+plogp | COc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1 | COc1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | {
"plogp": {
"source": -0.05,
"target": 2.39,
"change": 2.44
},
"qed": {
"source": 0.74,
"target": 0.59,
"change": -0.15
},
"drd2": {
"source": 0,
"target": 0.29,
"change": 0.29
},
"bbbp": {
"source": 0.6,
"target": 0.81,
"change": 0.21
},
"mutagenicity"... | 4 | val | seen | COc1ccc(CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:5804278f0fd1c3f1 | 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(N3CCNCC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Yo... | <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(N3CCNCC3)cc21", "properties": {"plogp": {"source": 0.11, "target": 1.67, "change": 1.56}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.03, "target": 0.68, "change": 0.65}, "bbbp": {"source": 0.25, "target": 0.56, "change": 0.31}, "mutagenic... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.11,
"target": 1.67,
"change": 1.56
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0.03,
"target": 0.68,
"change": 0.65
},
"bbbp": {
"source": 0.25,
"target": 0.56,
"change": 0.31
},
"mutagenicit... | 4 | val | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:d3fe54bc606c213a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.62, "target": 1.95, "change": 1.33}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.94, "change": 0.52}, "bbbp": {"source": 0.22, "target": 0.57, "change": 0.3... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | {
"plogp": {
"source": 0.62,
"target": 1.95,
"change": 1.33
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.94,
"change": 0.52
},
"bbbp": {
"source": 0.22,
"target": 0.57,
"change": 0.35
},
"mutagenicit... | 1 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:afae64dd81be8a67 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CN(C)CCNC(=O)c1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1 </SMILES> | {"source_smiles": "CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1", "properties": {"plogp": {"source": 0.1, "target": 1.47, "change": 1.37}, "qed": {"source": 0.73, "target": 0.75, "change": 0.02}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.6, "target": 0.96, "change": 0.36}, "mutageni... | bbbp+drd2+plogp | CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)CO)CC2)c(Cl)c1 | CN(C)CCNC(=O)c1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1 | {
"plogp": {
"source": 0.1,
"target": 1.47,
"change": 1.37
},
"qed": {
"source": 0.73,
"target": 0.75,
"change": 0.02
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.6,
"target": 0.96,
"change": 0.36
},
"mutagenicity":... | 0 | val | seen | CN(C)CCNC(=O)c1ccc(OC2CCN(CC3CC3)CC2)c(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:dc6f566dc919ad59 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.95, "change": 1.17}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.04, "target": 0.31, "change": 0.27}, "bbbp": {"source": 0.39, "target": 0.82, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.95,
"change": 1.17
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.04,
"target": 0.31,
"change": 0.27
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenic... | 1 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:4190f9c82f8fe159 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-w... | <SMILES> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -27.13, "change": 1.9}, "qed": {"source": 0.25, "target": 0.77, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | bbbp+drd2+plogp | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.13,
"change": 1.9
},
"qed": {
"source": 0.25,
"target": 0.77,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 1 | val | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+drd2+plogp |
mumoinstruct:train:7836773602cbf83e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": -0.94, "target": 0.9, "change": 1.84}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.31, "target": 0.55, "change": 0.24}, "... | bbbp+drd2+plogp | NCC(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.94,
"target": 0.9,
"change": 1.84
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.31,
"target": 0.55,
"change": 0.24
},
"mutagenicity... | 2 | val | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:caf1474a1edfa074 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1", "properties": {"plogp": {"source": -4.97, "target": -3.37, "change": 1.6}, "qed": {"source": 0.34, "target": 0.5, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.33, "change": 0.31}, "bbbp": {"source": 0.36, "target": 0.69, "change":... | bbbp+drd2+plogp | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(O)(CCO)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | {
"plogp": {
"source": -4.97,
"target": -3.37,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.5,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.33,
"change": 0.31
},
"bbbp": {
"source": 0.36,
"target": 0.69,
"change": 0.33
},
"mutagenicit... | 4 | val | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(CCN)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:87a58e837688fd08 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.44, "target": 0.99, "change": 1.43}, "qed": {"source": 0.41, "target": 0.54, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.47, "change": 0.34}, "bbbp": {"source": 0.53, "target": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.44,
"target": 0.99,
"change": 1.43
},
"qed": {
"source": 0.41,
"target": 0.54,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.47,
"change": 0.34
},
"bbbp": {
"source": 0.53,
"target": 0.86,
"change": 0.33
},
"mutagenici... | 0 | val | seen | CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(CC4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:962b120b217419be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCN(c5ccccc5)CC4)ccc3n2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(Cl)c(Cl)c4)ccc3n2)CC1 </SMILES> | {"source_smiles": "CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCN(c5ccccc5)CC4)ccc3n2)CC1", "properties": {"plogp": {"source": 1.88, "target": 3.05, "change": 1.17}, "qed": {"source": 0.52, "target": 0.57, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.34, "change": 0.34}, "bbbp": {"source": 0.68, "target": 0.89, "change... | bbbp+drd2+plogp | CCN1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)N4CCN(c5ccccc5)CC4)ccc3n2)CC1 | CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(Cl)c(Cl)c4)ccc3n2)CC1 | {
"plogp": {
"source": 1.88,
"target": 3.05,
"change": 1.17
},
"qed": {
"source": 0.52,
"target": 0.57,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.34,
"change": 0.34
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity":... | 0 | val | seen | CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(Cl)c(Cl)c4)ccc3n2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e43a605281e7310e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1nc(Nc2cc(OC)c(C(=O)N3CC(C)NC(C)C3)cc2Cl)ncc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl </SMILES> | {"source_smiles": "CNc1nc(Nc2cc(OC)c(C(=O)N3CC(C)NC(C)C3)cc2Cl)ncc1Cl", "properties": {"plogp": {"source": 0.34, "target": 1.46, "change": 1.12}, "qed": {"source": 0.66, "target": 0.64, "change": -0.02}, "drd2": {"source": 0.06, "target": 0.9, "change": 0.84}, "bbbp": {"source": 0.44, "target": 0.81, "change": 0.37}, "... | bbbp+drd2+plogp | CNc1nc(Nc2cc(OC)c(C(=O)N3CC(C)NC(C)C3)cc2Cl)ncc1Cl | CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl | {
"plogp": {
"source": 0.34,
"target": 1.46,
"change": 1.12
},
"qed": {
"source": 0.66,
"target": 0.64,
"change": -0.02
},
"drd2": {
"source": 0.06,
"target": 0.9,
"change": 0.84
},
"bbbp": {
"source": 0.44,
"target": 0.81,
"change": 0.37
},
"mutagenicit... | 4 | val | seen | CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:2c33d92df6b09d79 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O", "properties": {"plogp": {"source": 0.13, "target": 2.12, "change": 1.99}, "qed": {"source": 0.75, "target": 0.72, "change": -0.03}, "drd2": {"source": 0.07, "target": 0.47, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.78, "change": 0.33}, "mutag... | bbbp+drd2+plogp | O=C(O)c1cc(CN2CCC(c3cc[nH]n3)CC2)c2ccccn2c1=O | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | {
"plogp": {
"source": 0.13,
"target": 2.12,
"change": 1.99
},
"qed": {
"source": 0.75,
"target": 0.72,
"change": -0.03
},
"drd2": {
"source": 0.07,
"target": 0.47,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.78,
"change": 0.33
},
"mutagenicit... | 4 | val | seen | O=C(O)c1cc(CN2CCC(c3cccc(Cl)c3)CC2)c2ccccn2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:957f54ea320b80b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respo... | <SMILES> c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 </SMILES> | {"source_smiles": "c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2", "properties": {"plogp": {"source": -0.72, "target": 0.36, "change": 1.08}, "qed": {"source": 0.69, "target": 0.77, "change": 0.08}, "drd2": {"source": 0.09, "target": 0.82, "change": 0.73}, "bbbp": {"source": 0.75, "target": 0.98, "change": 0.23}, "mutagenicity": {... | bbbp+drd2+plogp | c1ccc2c(c1)CCC(CNCCCNC1=NCCCN1)O2 | c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 | {
"plogp": {
"source": -0.72,
"target": 0.36,
"change": 1.08
},
"qed": {
"source": 0.69,
"target": 0.77,
"change": 0.08
},
"drd2": {
"source": 0.09,
"target": 0.82,
"change": 0.73
},
"bbbp": {
"source": 0.75,
"target": 0.98,
"change": 0.23
},
"mutagenici... | 2 | val | seen | c1cnc(NCCCNCC2CCc3ccccc3O2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:6800469c4ce03f9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.94, "target": 2.15, "change": 1.21}, "qed": {"source": 0.49, "target": 0.49, "change": 0.0}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.66, "target": 0.96, "change": 0.3}, "m... | bbbp+drd2+plogp | O=C(CN1CCN(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.94,
"target": 2.15,
"change": 1.21
},
"qed": {
"source": 0.49,
"target": 0.49,
"change": 0
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity": ... | 4 | val | seen | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:3cdfcfb88b3c68de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2[nH]c(-c3ccc(Oc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "O=c1[nH]c2[nH]c(-c3ccc(Oc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1", "properties": {"plogp": {"source": 2.44, "target": 1.67, "change": -0.77}, "qed": {"source": 0.3, "target": 0.45, "change": 0.15}, "drd2": {"source": 0.12, "target": 0.45, "change": 0.33}, "bbbp": {"source": 0.58, "target": 0.79,... | bbbp+drd2+qed | O=c1[nH]c2[nH]c(-c3ccc(Oc4ccccc4)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | {
"plogp": {
"source": 2.44,
"target": 1.67,
"change": -0.77
},
"qed": {
"source": 0.3,
"target": 0.45,
"change": 0.15
},
"drd2": {
"source": 0.12,
"target": 0.45,
"change": 0.33
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1 | bbbp+drd2+qed |
mumoinstruct:train:7fb5a251d18b4188 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> Cn1c(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc21 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -19.45, "change": 0.06}, "qed": {"source": 0.4, "target": 0.51, "change": 0.11}, "drd2": {"source": 0.09, "target": 0.64, "change": 0.55}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | Cn1c(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc21 | {
"plogp": {
"source": -19.51,
"target": -19.45,
"change": 0.06
},
"qed": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"drd2": {
"source": 0.09,
"target": 0.64,
"change": 0.55
},
"bbbp": {
"source": 0.54,
"target": 0.86,
"change": 0.32
},
"mutageni... | 4 | train | seen | Cn1c(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc2ccccc21 | bbbp+drd2+qed |
mumoinstruct:train:13f412c08a9ecf66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1", "properties": {"plogp": {"source": 3.17, "target": 2.2, "change": -0.97}, "qed": {"source": 0.22, "target": 0.51, "change": 0.29}, "drd2": {"source": 0.18, "target": 0.62, "change": 0.44}, "bbbp": {"source": 0.66, "target": 0.94, "change":... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3C)ncnc2cc1OCCCN1CCN(C)CC1 | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | {
"plogp": {
"source": 3.17,
"target": 2.2,
"change": -0.97
},
"qed": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"drd2": {
"source": 0.18,
"target": 0.62,
"change": 0.44
},
"bbbp": {
"source": 0.66,
"target": 0.94,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:f56db7ec4e7cdcc3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NC(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NC(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": 0.47, "target": 1.31, "change": 0.84}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.06, "target": 0.41, "change": 0.35}, "bbbp": {"source": 0.52, "target": 0.97, "change": 0.45}, ... | bbbp+drd2+qed | CC1CN(CCC(=O)NC(Cc2ccccc2)C(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": 0.47,
"target": 1.31,
"change": 0.84
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0.06,
"target": 0.41,
"change": 0.35
},
"bbbp": {
"source": 0.52,
"target": 0.97,
"change": 0.45
},
"mutagenicit... | 1 | train | seen | CC1CN(CCC(=O)c2cccs2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+qed |
mumoinstruct:train:8f463d1ab98c331c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2C1Cc1ccc(O)c(O)c1-3 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES ... | <SMILES> CN1CCc2ccc(Cc3ccccc3)c3c2C1Cc1ccc(O)c(O)c1-3 </SMILES> | {"source_smiles": "CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2C1Cc1ccc(O)c(O)c1-3", "properties": {"plogp": {"source": -19.08, "target": -19.42, "change": -0.34}, "qed": {"source": 0.38, "target": 0.67, "change": 0.29}, "drd2": {"source": 0.12, "target": 0.46, "change": 0.34}, "bbbp": {"source": 0.71, "target": 0.93, "change": ... | bbbp+drd2+qed | CN1CCc2ccc(Cc3ccc(O)c4ccccc34)c3c2C1Cc1ccc(O)c(O)c1-3 | CN1CCc2ccc(Cc3ccccc3)c3c2C1Cc1ccc(O)c(O)c1-3 | {
"plogp": {
"source": -19.08,
"target": -19.42,
"change": -0.34
},
"qed": {
"source": 0.38,
"target": 0.67,
"change": 0.29
},
"drd2": {
"source": 0.12,
"target": 0.46,
"change": 0.34
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutage... | 2 | train | seen | CN1CCc2ccc(Cc3ccccc3)c3c2C1Cc1ccc(O)c(O)c1-3 | bbbp+drd2+qed |
mumoinstruct:train:9b39f0769bc4f8c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.51, "change": 2.09}, "qed": {"source": 0.34, "target": 0.67, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.67, "change": 0.61}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | bbbp+drd2+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -21.6,
"target": -19.51,
"change": 2.09
},
"qed": {
"source": 0.34,
"target": 0.67,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.67,
"change": 0.61
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:b6bf71a203e0244a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1cc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(=O)OCC)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> Clc1ccc(Cn2c(SCc3ccccc3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "CCOC(=O)c1cc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(=O)OCC)c1", "properties": {"plogp": {"source": 3.86, "target": 4.21, "change": 0.35}, "qed": {"source": 0.19, "target": 0.4, "change": 0.21}, "drd2": {"source": 0.05, "target": 0.96, "change": 0.91}, "bbbp": {"source": 0.4, "target": 0.88, "change": 0.48... | bbbp+drd2+qed | CCOC(=O)c1cc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(=O)OCC)c1 | Clc1ccc(Cn2c(SCc3ccccc3)nc3ccccc32)cc1 | {
"plogp": {
"source": 3.86,
"target": 4.21,
"change": 0.35
},
"qed": {
"source": 0.19,
"target": 0.4,
"change": 0.21
},
"drd2": {
"source": 0.05,
"target": 0.96,
"change": 0.91
},
"bbbp": {
"source": 0.4,
"target": 0.88,
"change": 0.48
},
"mutagenicity"... | 2 | train | seen | Clc1ccc(Cn2c(SCc3ccccc3)nc3ccccc32)cc1 | bbbp+drd2+qed |
mumoinstruct:train:efe733d1d7a71a1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1nc2cc(Cl)ccc2c(OCc2ccncc2)c1-c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representatio... | <SMILES> CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 </SMILES> | {"source_smiles": "Oc1nc2cc(Cl)ccc2c(OCc2ccncc2)c1-c1ccccc1", "properties": {"plogp": {"source": 3.06, "target": 2.57, "change": -0.49}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.39, "target": 0.92, "change": 0.53}, "mutagenic... | bbbp+drd2+qed | Oc1nc2cc(Cl)ccc2c(OCc2ccncc2)c1-c1ccccc1 | CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 | {
"plogp": {
"source": 3.06,
"target": 2.57,
"change": -0.49
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"mutagenici... | 5 | train | seen | CN(C)CCCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:33c46463c18363ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only cont... | <SMILES> COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc([N+](=O)[O-])cc1", "properties": {"plogp": {"source": 1.02, "target": 0.53, "change": -0.49}, "qed": {"source": 0.23, "target": 0.73, "change": 0.5}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.42, "target": 0.... | bbbp+drd2+qed | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | {
"plogp": {
"source": 1.02,
"target": 0.53,
"change": -0.49
},
"qed": {
"source": 0.23,
"target": 0.73,
"change": 0.5
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.42,
"target": 0.97,
"change": 0.55
},
"mutagenicit... | 0 | train | seen | COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)CC2CCC1N2C | bbbp+drd2+qed |
mumoinstruct:train:f7094e378c6ba1b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O", "properties": {"plogp": {"source": -1.49, "target": -0.6, "change": 0.89}, "qed": {"source": 0.53, "target": 0.78, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.29, "target": 0.69, "change": 0.... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.49,
"target": -0.6,
"change": 0.89
},
"qed": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.29,
"target": 0.69,
"change": 0.4
},
"mutagenicit... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:47723b70777abaa5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2C(F)(F)F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> COc1ccc(F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2C(F)(F)F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1", "properties": {"plogp": {"source": -0.87, "target": -0.33, "change": 0.54}, "qed": {"source": 0.56, "target": 0.89, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.65, "target": 0.89, "change": ... | bbbp+drd2+qed | COc1ccc(-n2nnnc2C(F)(F)F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1 | COc1ccc(F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1 | {
"plogp": {
"source": -0.87,
"target": -0.33,
"change": 0.54
},
"qed": {
"source": 0.56,
"target": 0.89,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenic... | 1 | train | seen | COc1ccc(F)cc1C1COCC2(C1)OCCNC2c1ccc(F)cc1 | bbbp+drd2+qed |
mumoinstruct:train:a37628fada8bee62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1", "properties": {"plogp": {"source": 2.23, "target": 1.78, "change": -0.45}, "qed": {"source": 0.34, "target": 0.55, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.54, "target": 0.96,... | bbbp+drd2+qed | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2cc3ccccc3cn2)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 2.23,
"target": 1.78,
"change": -0.45
},
"qed": {
"source": 0.34,
"target": 0.55,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.54,
"target": 0.96,
"change": 0.42
},
"mutagenicit... | 5 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c7ccaf1fa6910d1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)n2c3c(c4cc(S(=O)(=O)c5ccccc5)ccc42)CN(C)CC3)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <SMILES> CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2C)C1 </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)n2c3c(c4cc(S(=O)(=O)c5ccccc5)ccc42)CN(C)CC3)cc1", "properties": {"plogp": {"source": 1.91, "target": 1.43, "change": -0.48}, "qed": {"source": 0.44, "target": 0.72, "change": 0.28}, "drd2": {"source": 0.01, "target": 0.35, "change": 0.34}, "bbbp": {"source": 0.69, "target": 0.96, "cha... | bbbp+drd2+qed | Cc1ccc(S(=O)(=O)n2c3c(c4cc(S(=O)(=O)c5ccccc5)ccc42)CN(C)CC3)cc1 | CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2C)C1 | {
"plogp": {
"source": 1.91,
"target": 1.43,
"change": -0.48
},
"qed": {
"source": 0.44,
"target": 0.72,
"change": 0.28
},
"drd2": {
"source": 0.01,
"target": 0.35,
"change": 0.34
},
"bbbp": {
"source": 0.69,
"target": 0.96,
"change": 0.27
},
"mutagenici... | 2 | train | seen | CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2C)C1 | bbbp+drd2+qed |
mumoinstruct:train:0b4b0ee9773bdbf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)c1nccn1CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represen... | <SMILES> CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CC(C)c1nccn1CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1", "properties": {"plogp": {"source": 1.87, "target": 1.15, "change": -0.72}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.67, "target": 0.89, "change": 0.22}, "mutage... | bbbp+drd2+qed | CC(C)c1nccn1CC(O)COc1ccccc1C(=O)CCc1ccc(F)cc1 | CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 1.87,
"target": 1.15,
"change": -0.72
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"mutagenicity":... | 5 | train | seen | CCN1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e1543bc57b164b89 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": 0.69, "target": 1.01, "change": 0.32}, "qed": {"source": 0.41, "target": 0.69, "change": 0.28}, "drd2": {"source": 0.08, "target": 0.3, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.52, "change": 0.24}, "mutageni... | bbbp+drd2+qed | CC(C)CNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": 0.69,
"target": 1.01,
"change": 0.32
},
"qed": {
"source": 0.41,
"target": 0.69,
"change": 0.28
},
"drd2": {
"source": 0.08,
"target": 0.3,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.52,
"change": 0.24
},
"mutagenicity... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:52a468fe29146c25 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1cc(Cl)ccc1C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1cccnc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> CC(c1ccccc1)N1CCC(NC(c2cccnc2)c2ccc(Cl)cc2F)CC1 </SMILES> | {"source_smiles": "Fc1cc(Cl)ccc1C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1cccnc1", "properties": {"plogp": {"source": 2.86, "target": 2.48, "change": -0.38}, "qed": {"source": 0.43, "target": 0.54, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.72, "change": 0.59}, "bbbp": {"source": 0.75, "target": 0.96, "change": 0.2... | bbbp+drd2+qed | Fc1cc(Cl)ccc1C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)c1cccnc1 | CC(c1ccccc1)N1CCC(NC(c2cccnc2)c2ccc(Cl)cc2F)CC1 | {
"plogp": {
"source": 2.86,
"target": 2.48,
"change": -0.38
},
"qed": {
"source": 0.43,
"target": 0.54,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.72,
"change": 0.59
},
"bbbp": {
"source": 0.75,
"target": 0.96,
"change": 0.21
},
"mutagenici... | 0 | train | seen | CC(c1ccccc1)N1CCC(NC(c2cccnc2)c2ccc(Cl)cc2F)CC1 | bbbp+drd2+qed |
mumoinstruct:train:c76d38caef41b961 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccccc1)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> COCCN1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccccc1)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1", "properties": {"plogp": {"source": 1.81, "target": 0.87, "change": -0.94}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.23, "change": 0.23}, "bbbp": {"source": 0.71, "target": 0.91, "change": 0.2}, "... | bbbp+drd2+qed | O=C(c1ccccc1)N1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1 | COCCN1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1 | {
"plogp": {
"source": 1.81,
"target": 0.87,
"change": -0.94
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.23,
"change": 0.23
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity":... | 2 | train | seen | COCCN1CCN(C(=O)C(c2ccc(Cl)cc2)c2cccnc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:36331f05602575f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representation of... | <SMILES> CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1 </SMILES> | {"source_smiles": "NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12", "properties": {"plogp": {"source": 1.1, "target": 1.63, "change": 0.53}, "qed": {"source": 0.65, "target": 0.77, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.6, "change": 0.6}, "bbbp": {"source": 0.48, "target": 0.95, "change": 0.47}, "mutagenicity": {"s... | bbbp+drd2+qed | NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 | CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1 | {
"plogp": {
"source": 1.1,
"target": 1.63,
"change": 0.53
},
"qed": {
"source": 0.65,
"target": 0.77,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.6,
"change": 0.6
},
"bbbp": {
"source": 0.48,
"target": 0.95,
"change": 0.47
},
"mutagenicity": {
... | 0 | train | seen | CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:1864c3c21bd504fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 </SMILES> | {"source_smiles": "CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1", "properties": {"plogp": {"source": 1.18, "target": 2.02, "change": 0.84}, "qed": {"source": 0.31, "target": 0.52, "change": 0.21}, "drd2": {"source": 0.07, "target": 0.7, "change": 0.63}, "bbbp": {"source": 0.55, "target": 0.9, "chang... | bbbp+drd2+qed | CC(C)CC(NC(=O)c1ccc2ccccc2n1)C(=O)NC1CCN(Cc2ccc(OCCCN(C)C)cc2)C1 | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 | {
"plogp": {
"source": 1.18,
"target": 2.02,
"change": 0.84
},
"qed": {
"source": 0.31,
"target": 0.52,
"change": 0.21
},
"drd2": {
"source": 0.07,
"target": 0.7,
"change": 0.63
},
"bbbp": {
"source": 0.55,
"target": 0.9,
"change": 0.35
},
"mutagenicity"... | 0 | train | seen | CN(C)CCCOc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)C2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:f1c8d1d7ebd81f0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2cc(=O)c3cc(-c4ccc5oc(-c6ccc(OC)cc6)cc(=O)c5c4)ccc3o2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> COc1ccc(-c2cc(=O)c3cc(CN4CCNCC4)ccc3o2)cc1 </SMILES> | {"source_smiles": "COc1ccc(-c2cc(=O)c3cc(-c4ccc5oc(-c6ccc(OC)cc6)cc(=O)c5c4)ccc3o2)cc1", "properties": {"plogp": {"source": 4.19, "target": 1.52, "change": -2.67}, "qed": {"source": 0.25, "target": 0.78, "change": 0.53}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.14, "target": 0.93, "... | bbbp+drd2+qed | COc1ccc(-c2cc(=O)c3cc(-c4ccc5oc(-c6ccc(OC)cc6)cc(=O)c5c4)ccc3o2)cc1 | COc1ccc(-c2cc(=O)c3cc(CN4CCNCC4)ccc3o2)cc1 | {
"plogp": {
"source": 4.19,
"target": 1.52,
"change": -2.67
},
"qed": {
"source": 0.25,
"target": 0.78,
"change": 0.53
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.14,
"target": 0.93,
"change": 0.79
},
"mutagenicit... | 0 | train | seen | COc1ccc(-c2cc(=O)c3cc(CN4CCNCC4)ccc3o2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:723182b9e56bd19d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(=NCc1ccc[n+]([O-])c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> N#CNC(=N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 </SMILES> | {"source_smiles": "N#CNC(=NCc1ccc[n+]([O-])c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1", "properties": {"plogp": {"source": -2.18, "target": -2.09, "change": 0.09}, "qed": {"source": 0.12, "target": 0.26, "change": 0.14}, "drd2": {"source": 0.16, "target": 0.51, "change": 0.35}, "bbbp": {"source": 0.51, "target": 0.82,... | bbbp+drd2+qed | N#CNC(=NCc1ccc[n+]([O-])c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | N#CNC(=N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | {
"plogp": {
"source": -2.18,
"target": -2.09,
"change": 0.09
},
"qed": {
"source": 0.12,
"target": 0.26,
"change": 0.14
},
"drd2": {
"source": 0.16,
"target": 0.51,
"change": 0.35
},
"bbbp": {
"source": 0.51,
"target": 0.82,
"change": 0.31
},
"mutagenic... | 1 | train | seen | N#CNC(=N)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:775e0967dec8a3e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1cccc2c(Sc3ccccc3)nccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> OC(COc1ccnc2ccccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "OC(COc1cccc2c(Sc3ccccc3)nccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 3.13, "target": 2.0, "change": -1.13}, "qed": {"source": 0.21, "target": 0.43, "change": 0.22}, "drd2": {"source": 0.13, "target": 0.74, "change": 0.61}, "bbbp": {"source": 0.59, "target": 0.79, "change... | bbbp+drd2+qed | OC(COc1cccc2c(Sc3ccccc3)nccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | OC(COc1ccnc2ccccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 3.13,
"target": 2,
"change": -1.13
},
"qed": {
"source": 0.21,
"target": 0.43,
"change": 0.22
},
"drd2": {
"source": 0.13,
"target": 0.74,
"change": 0.61
},
"bbbp": {
"source": 0.59,
"target": 0.79,
"change": 0.2
},
"mutagenicity":... | 4 | train | seen | OC(COc1ccnc2ccccc12)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:07c632e37498ea76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 </SMILES> | {"source_smiles": "Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2", "properties": {"plogp": {"source": -0.85, "target": -2.96, "change": -2.11}, "qed": {"source": 0.37, "target": 0.53, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.37, "change": 0.35}, "bbbp": {"source": 0.41, "... | bbbp+drd2+qed | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": -2.96,
"change": -2.11
},
"qed": {
"source": 0.37,
"target": 0.53,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.37,
"change": 0.35
},
"bbbp": {
"source": 0.41,
"target": 0.89,
"change": 0.48
},
"mutageni... | 5 | train | seen | CN1CCCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:0e05801d47faafdf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response sho... | <SMILES> CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1 </SMILES> | {"source_smiles": "CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1", "properties": {"plogp": {"source": 2.24, "target": 1.61, "change": -0.63}, "qed": {"source": 0.17, "target": 0.29, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.8, "change": 0.67}, "bbbp": {"source": 0.71,... | bbbp+drd2+qed | CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1 | {
"plogp": {
"source": 2.24,
"target": 1.61,
"change": -0.63
},
"qed": {
"source": 0.17,
"target": 0.29,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.8,
"change": 0.67
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicit... | 1 | train | seen | CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1 | bbbp+drd2+qed |
mumoinstruct:train:52116f8ed3d2ceaa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C2CCC1C(C(=O)OCCn1cc(COC(=O)C3C(c4ccc(Cl)cc4)CC4CCC3N4C)nn1)C(c1ccc(Cl)cc1)C2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should o... | <SMILES> CN1C2CCC1C(C(=O)OCCc1ccc(N)cc1)C(c1ccc(Cl)cc1)C2 </SMILES> | {"source_smiles": "CN1C2CCC1C(C(=O)OCCn1cc(COC(=O)C3C(c4ccc(Cl)cc4)CC4CCC3N4C)nn1)C(c1ccc(Cl)cc1)C2", "properties": {"plogp": {"source": -0.59, "target": 0.2, "change": 0.79}, "qed": {"source": 0.27, "target": 0.6, "change": 0.33}, "drd2": {"source": 0.04, "target": 0.42, "change": 0.38}, "bbbp": {"source": 0.58, "targ... | bbbp+drd2+qed | CN1C2CCC1C(C(=O)OCCn1cc(COC(=O)C3C(c4ccc(Cl)cc4)CC4CCC3N4C)nn1)C(c1ccc(Cl)cc1)C2 | CN1C2CCC1C(C(=O)OCCc1ccc(N)cc1)C(c1ccc(Cl)cc1)C2 | {
"plogp": {
"source": -0.59,
"target": 0.2,
"change": 0.79
},
"qed": {
"source": 0.27,
"target": 0.6,
"change": 0.33
},
"drd2": {
"source": 0.04,
"target": 0.42,
"change": 0.38
},
"bbbp": {
"source": 0.58,
"target": 0.98,
"change": 0.4
},
"mutagenicity"... | 0 | train | seen | CN1C2CCC1C(C(=O)OCCc1ccc(N)cc1)C(c1ccc(Cl)cc1)C2 | bbbp+drd2+qed |
mumoinstruct:train:271258987b775531 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.84, "change": 0.19}, "qed": {"source": 0.52, "target": 0.69, "change": 0.17}, "drd2": {"source": 0.31, "target": 0.96, "change": 0.65}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 1.65,
"target": 1.84,
"change": 0.19
},
"qed": {
"source": 0.52,
"target": 0.69,
"change": 0.17
},
"drd2": {
"source": 0.31,
"target": 0.96,
"change": 0.65
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenicit... | 2 | train | seen | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1 | bbbp+drd2+qed |
mumoinstruct:train:51eaec7760ae997a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only... | <SMILES> CC(C)(C)CC1NC(C(=O)NC2CN(CCO)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 </SMILES> | {"source_smiles": "COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F", "properties": {"plogp": {"source": 1.15, "target": -0.8, "change": -1.95}, "qed": {"source": 0.26, "target": 0.43, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.23, "change": 0.21}, "bbbp": {"source": 0.14, "targe... | bbbp+drd2+qed | COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F | CC(C)(C)CC1NC(C(=O)NC2CN(CCO)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | {
"plogp": {
"source": 1.15,
"target": -0.8,
"change": -1.95
},
"qed": {
"source": 0.26,
"target": 0.43,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.23,
"change": 0.21
},
"bbbp": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"mutagenici... | 1 | train | seen | CC(C)(C)CC1NC(C(=O)NC2CN(CCO)C2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12 | bbbp+drd2+qed |
mumoinstruct:train:a53b6b23aea2d294 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response shou... | <SMILES> 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": -19.42, "change": 9.39}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.... | bbbp+drd2+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.42,
"change": 9.39
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 0 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+qed |
mumoinstruct:train:5ff68070fc28f105 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1", "properties": {"plogp": {"source": 3.6, "target": 2.12, "change": -1.48}, "qed": {"source": 0.26, "target": 0.8, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.6, "target": 0.99, "c... | bbbp+drd2+qed | N#Cc1ccc2nc(-c3ccc(CN4CCC(n5c(O)nc6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1 | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 3.6,
"target": 2.12,
"change": -1.48
},
"qed": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.6,
"target": 0.99,
"change": 0.39
},
"mutagenicity"... | 4 | train | seen | Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:44b6cd9f4e24d6b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES re... | <SMILES> OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O </SMILES> | {"source_smiles": "OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O", "properties": {"plogp": {"source": 2.51, "target": 1.55, "change": -0.96}, "qed": {"source": 0.21, "target": 0.34, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.41, "change": 0.36}, "bbbp": {"source": 0.24, "target": 0.51, "change": 0.27},... | bbbp+drd2+qed | OCc1cc(C(O)CNCCc2ccc(Nc3cccc(-c4ccccc4)c3)cc2)ccc1O | OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O | {
"plogp": {
"source": 2.51,
"target": 1.55,
"change": -0.96
},
"qed": {
"source": 0.21,
"target": 0.34,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.41,
"change": 0.36
},
"bbbp": {
"source": 0.24,
"target": 0.51,
"change": 0.27
},
"mutagenici... | 0 | train | seen | OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O | bbbp+drd2+qed |
mumoinstruct:train:36344ab62b7ad54d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representa... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1", "properties": {"plogp": {"source": 0.98, "target": 2.24, "change": 1.26}, "qed": {"source": 0.48, "target": 0.66, "change": 0.18}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.73, "target": 0.97, "change": 0.24}, "mutagen... | bbbp+drd2+qed | O=C(O)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | {
"plogp": {
"source": 0.98,
"target": 2.24,
"change": 1.26
},
"qed": {
"source": 0.48,
"target": 0.66,
"change": 0.18
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccn4)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:092180f7648c8087 | 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(=O)Cc4cccc5ccccc45)CC3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a val... | <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(=O)Cc4cccc5ccccc45)CC3)cc21", "properties": {"plogp": {"source": 1.9, "target": 1.67, "change": -0.23}, "qed": {"source": 0.46, "target": 0.7, "change": 0.24}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.26, "target": 0.56, "chang... | bbbp+drd2+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Cc4cccc5ccccc45)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 1.9,
"target": 1.67,
"change": -0.23
},
"qed": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.26,
"target": 0.56,
"change": 0.3
},
"mutagenicity"... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+qed |
mumoinstruct:train:24509ed5f0f16798 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> COc1ccc2[nH]cc(CCN(C)C(C)C)c2c1 </SMILES> | {"source_smiles": "COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 2.53, "target": 1.71, "change": -0.82}, "qed": {"source": 0.59, "target": 0.88, "change": 0.29}, "drd2": {"source": 0.03, "target": 0.81, "change": 0.78}, "bbbp": {"source": 0.67, "target": 0.98, "change": 0.31}, "mutageni... | bbbp+drd2+qed | COc1ccc2[nH]cc(Cc3c[nH]c4ccc(OC)cc34)c2c1 | COc1ccc2[nH]cc(CCN(C)C(C)C)c2c1 | {
"plogp": {
"source": 2.53,
"target": 1.71,
"change": -0.82
},
"qed": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"drd2": {
"source": 0.03,
"target": 0.81,
"change": 0.78
},
"bbbp": {
"source": 0.67,
"target": 0.98,
"change": 0.31
},
"mutagenici... | 0 | train | seen | COc1ccc2[nH]cc(CCN(C)C(C)C)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:7be3d08224ba8d47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)c1ccccc1", "properties": {"plogp": {"source": 0.54, "target": -0.6, "change": -1.14}, "qed": {"source": 0.53, "target": 0.78, "change": 0.25}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.34, "target": 0.69, "change": 0.3... | bbbp+drd2+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CNC(=O)c1ccccc1 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": 0.54,
"target": -0.6,
"change": -1.14
},
"qed": {
"source": 0.53,
"target": 0.78,
"change": 0.25
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.34,
"target": 0.69,
"change": 0.35
},
"mutagenici... | 2 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | bbbp+drd2+qed |
mumoinstruct:train:3f1c875f2a427e49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCOc1ccc(-c2cc(OCCn3cccc3)c3ccccc3n2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES representati... | <SMILES> CCCOc1ccc(-c2cc(OCCN3CCSCC3)c3ccccc3n2)cc1 </SMILES> | {"source_smiles": "CCCOc1ccc(-c2cc(OCCn3cccc3)c3ccccc3n2)cc1", "properties": {"plogp": {"source": 3.38, "target": 3.01, "change": -0.37}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 0.53, "target": 0.91, "change": 0.38}, "mutagenic... | bbbp+drd2+qed | CCCOc1ccc(-c2cc(OCCn3cccc3)c3ccccc3n2)cc1 | CCCOc1ccc(-c2cc(OCCN3CCSCC3)c3ccccc3n2)cc1 | {
"plogp": {
"source": 3.38,
"target": 3.01,
"change": -0.37
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicit... | 5 | train | seen | CCCOc1ccc(-c2cc(OCCN3CCSCC3)c3ccccc3n2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:183fc8ede585e0a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(c5ccccc5)CC4)sc3cc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1 </SMILES> | {"source_smiles": "O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(c5ccccc5)CC4)sc3cc2s1", "properties": {"plogp": {"source": 2.09, "target": 2.4, "change": 0.31}, "qed": {"source": 0.26, "target": 0.74, "change": 0.48}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.64, "target": 0.93, ... | bbbp+drd2+qed | O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2cc3nc(NC(=O)CN4CCN(c5ccccc5)CC4)sc3cc2s1 | O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1 | {
"plogp": {
"source": 2.09,
"target": 2.4,
"change": 0.31
},
"qed": {
"source": 0.26,
"target": 0.74,
"change": 0.48
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.64,
"target": 0.93,
"change": 0.29
},
"mutagenicity"... | 4 | train | seen | O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1 | bbbp+drd2+qed |
mumoinstruct:train:0f782ee4ce43f01f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> CN(C)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 </SMILES> | {"source_smiles": "CC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C", "properties": {"plogp": {"source": 3.06, "target": 2.83, "change": -0.23}, "qed": {"source": 0.26, "target": 0.43, "change": 0.17}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.5, "target": 0.89, ... | bbbp+drd2+qed | CC(OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1)C(C)(C)C | CN(C)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | {
"plogp": {
"source": 3.06,
"target": 2.83,
"change": -0.23
},
"qed": {
"source": 0.26,
"target": 0.43,
"change": 0.17
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | CN(C)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1 | bbbp+drd2+qed |
mumoinstruct:train:156fe3809f5902cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 </SMILES> | {"source_smiles": "CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1", "properties": {"plogp": {"source": 3.13, "target": 2.77, "change": -0.36}, "qed": {"source": 0.18, "target": 0.44, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.41, "target": 0.86, "... | bbbp+drd2+qed | CCOC(=O)c1coc(NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)n1 | CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | {
"plogp": {
"source": 3.13,
"target": 2.77,
"change": -0.36
},
"qed": {
"source": 0.18,
"target": 0.44,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.41,
"target": 0.86,
"change": 0.45
},
"mutagenicit... | 1 | train | seen | CN1CCN(C2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:607c3a6e3afabf3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a vali... | <SMILES> Cc1cccc(-c2cc(C(=O)NCCCN3CCN(c4ccccc4)CC3)[nH]n2)c1 </SMILES> | {"source_smiles": "O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1", "properties": {"plogp": {"source": 1.48, "target": 1.88, "change": 0.4}, "qed": {"source": 0.32, "target": 0.59, "change": 0.27}, "drd2": {"source": 0.06, "target": 0.82, "change": 0.76}, "bbbp": {"source": 0.65, "target": 0.89, "change... | bbbp+drd2+qed | O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 | Cc1cccc(-c2cc(C(=O)NCCCN3CCN(c4ccccc4)CC3)[nH]n2)c1 | {
"plogp": {
"source": 1.48,
"target": 1.88,
"change": 0.4
},
"qed": {
"source": 0.32,
"target": 0.59,
"change": 0.27
},
"drd2": {
"source": 0.06,
"target": 0.82,
"change": 0.76
},
"bbbp": {
"source": 0.65,
"target": 0.89,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | Cc1cccc(-c2cc(C(=O)NCCCN3CCN(c4ccccc4)CC3)[nH]n2)c1 | bbbp+drd2+qed |
mumoinstruct:train:fbfb680aa75efedf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 </SMILES> | {"source_smiles": "COc1cccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)c1", "properties": {"plogp": {"source": 0.9, "target": -0.25, "change": -1.15}, "qed": {"source": 0.32, "target": 0.58, "change": 0.26}, "drd2": {"source": 0.12, "target": 0.65, "change": 0.53}, "bbbp": {"source": 0.33, "target": 0.61,... | bbbp+drd2+qed | COc1cccc(C(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(F)c2)c1 | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | {
"plogp": {
"source": 0.9,
"target": -0.25,
"change": -1.15
},
"qed": {
"source": 0.32,
"target": 0.58,
"change": 0.26
},
"drd2": {
"source": 0.12,
"target": 0.65,
"change": 0.53
},
"bbbp": {
"source": 0.33,
"target": 0.61,
"change": 0.28
},
"mutagenici... | 4 | train | seen | Nc1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | bbbp+drd2+qed |
mumoinstruct:train:b8c0641f040c68be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES represent... | <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12", "properties": {"plogp": {"source": 0.43, "target": 0.99, "change": 0.56}, "qed": {"source": 0.52, "target": 0.72, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.48, "change": 0.43}, "bbbp": {"source": 0.39, "target": 0.82, "change": 0.43}, "mutagen... | bbbp+drd2+qed | O=c1cc(-c2ccccc2)oc2cc(OCCN(CCO)CCO)cc(O)c12 | O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 | {
"plogp": {
"source": 0.43,
"target": 0.99,
"change": 0.56
},
"qed": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.48,
"change": 0.43
},
"bbbp": {
"source": 0.39,
"target": 0.82,
"change": 0.43
},
"mutagenicity... | 4 | train | seen | O=c1cc(-c2ccccc2)oc2cc(OCCN3CCNCC3)cc(O)c12 | bbbp+drd2+qed |
mumoinstruct:train:c0ecf691d2f32b98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1", "properties": {"plogp": {"source": 4.2, "target": 3.3, "change": -0.9}, "qed": {"source": 0.21, "target": 0.43, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.61, "target": 0.97, "change":... | bbbp+drd2+qed | CN(C(=O)Cc1ccc(OCc2ccccc2)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | CN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | {
"plogp": {
"source": 4.2,
"target": 3.3,
"change": -0.9
},
"qed": {
"source": 0.21,
"target": 0.43,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.61,
"target": 0.97,
"change": 0.36
},
"mutagenicity"... | 4 | train | seen | CN(C(=O)Cc1ccc(F)c(F)c1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:315bdca49e43f621 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain ... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(C)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1", "properties": {"plogp": {"source": 4.8, "target": 2.07, "change": -2.73}, "qed": {"source": 0.1, "target": 0.68, "change": 0.58}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.48, "target": 0.98, "... | bbbp+drd2+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(C)CC3)c2c1 | {
"plogp": {
"source": 4.8,
"target": 2.07,
"change": -2.73
},
"qed": {
"source": 0.1,
"target": 0.68,
"change": 0.58
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.48,
"target": 0.98,
"change": 0.5
},
"mutagenicity"... | 5 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCN3CCN(C)CC3)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:8c21e6773808a3c9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C=CC(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ccc(C=CC(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1", "properties": {"plogp": {"source": 1.25, "target": 0.93, "change": -0.32}, "qed": {"source": 0.3, "target": 0.62, "change": 0.32}, "drd2": {"source": 0.07, "target": 0.56, "change": 0.49}, "bbbp": {"source": 0.43, "target": 0.82, "... | bbbp+drd2+qed | Cc1ccc(C=CC(=O)Nc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)cc2)cc1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": 1.25,
"target": 0.93,
"change": -0.32
},
"qed": {
"source": 0.3,
"target": 0.62,
"change": 0.32
},
"drd2": {
"source": 0.07,
"target": 0.56,
"change": 0.49
},
"bbbp": {
"source": 0.43,
"target": 0.82,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | bbbp+drd2+qed |
mumoinstruct:train:8fba055b3c2ceec9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES repres... | <SMILES> Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 </SMILES> | {"source_smiles": "Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1", "properties": {"plogp": {"source": -8.71, "target": -6.27, "change": 2.44}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.3, "change": 0.25}, "bbbp": {"source": 0.31, "target": 0.69, "change": 0.38}, "mu... | bbbp+drd2+qed | Cc1c(F)cccc1C[NH+]1CC(CO)C(CN2CCC[NH+](C)CC2)C1 | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | {
"plogp": {
"source": -8.71,
"target": -6.27,
"change": 2.44
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.3,
"change": 0.25
},
"bbbp": {
"source": 0.31,
"target": 0.69,
"change": 0.38
},
"mutagenici... | 5 | train | seen | Cc1c(F)cccc1C[NH+]1CC(CN2CCC[NH+](C)CC2)C(c2ccccc2Cl)C1 | bbbp+drd2+qed |
mumoinstruct:train:8d2045f8a2cff72d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1 </SMILES> | {"source_smiles": "COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC", "properties": {"plogp": {"source": 3.55, "target": 2.37, "change": -1.18}, "qed": {"source": 0.18, "target": 0.28, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.5, "change": 0.46}, "bbbp": {"source": 0.47, "target": 0.82, "change"... | bbbp+drd2+qed | COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC | CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1 | {
"plogp": {
"source": 3.55,
"target": 2.37,
"change": -1.18
},
"qed": {
"source": 0.18,
"target": 0.28,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.5,
"change": 0.46
},
"bbbp": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"mutagenicity... | 4 | train | seen | CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1 | bbbp+drd2+qed |
mumoinstruct:train:3666ef5fee57959a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contai... | <SMILES> Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O", "properties": {"plogp": {"source": -19.51, "target": -20.0, "change": -0.49}, "qed": {"source": 0.4, "target": 0.65, "change": 0.25}, "drd2": {"source": 0.09, "target": 0.56, "change": 0.47}, "bbbp": {"source": 0.54, "target": 0... | bbbp+drd2+qed | O=Cc1cc2ccc(C(=O)NC3CCC4(O)C5Cc6ccc(O)c7c6C4(CCN5CC4CC4)C3O7)cc2cc1C=O | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -19.51,
"target": -20,
"change": -0.49
},
"qed": {
"source": 0.4,
"target": 0.65,
"change": 0.25
},
"drd2": {
"source": 0.09,
"target": 0.56,
"change": 0.47
},
"bbbp": {
"source": 0.54,
"target": 0.8,
"change": 0.26
},
"mutagenicit... | 2 | train | seen | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+qed |
mumoinstruct:train:e64e4227c7dc558e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.43, "target": 1.33, "change": -1.1}, "qed": {"source": 0.35, "target": 0.62, "change": 0.27}, "drd2": {"source": 0.14, "target": 0.4, "change": 0.26}, "bbbp": {"source": 0.53, "target": 0.91, "change":... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.43,
"target": 1.33,
"change": -1.1
},
"qed": {
"source": 0.35,
"target": 0.62,
"change": 0.27
},
"drd2": {
"source": 0.14,
"target": 0.4,
"change": 0.26
},
"bbbp": {
"source": 0.53,
"target": 0.91,
"change": 0.38
},
"mutagenicity... | 4 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCN2CCC(N)CC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:760e75b6f5bcee51 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid S... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1", "properties": {"plogp": {"source": 0.71, "target": 1.01, "change": 0.3}, "qed": {"source": 0.6, "target": 0.8, "change": 0.2}, "drd2": {"source": 0.46, "target": 0.93, "change": 0.47}, "bbbp": {"source": 0.67, "target": 0.96, "change": 0.2... | bbbp+drd2+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCOCC2)nc1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": 0.71,
"target": 1.01,
"change": 0.3
},
"qed": {
"source": 0.6,
"target": 0.8,
"change": 0.2
},
"drd2": {
"source": 0.46,
"target": 0.93,
"change": 0.47
},
"bbbp": {
"source": 0.67,
"target": 0.96,
"change": 0.29
},
"mutagenicity": ... | 4 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+qed |
mumoinstruct:train:b0baf92cbe57407b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a va... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.18, "target": 1.49, "change": 0.31}, "qed": {"source": 0.24, "target": 0.67, "change": 0.43}, "drd2": {"source": 0.18, "target": 0.43, "change": 0.25}, "bbbp": {"source": 0.68, "target": 0.99, "cha... | bbbp+drd2+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C)CC1 | {
"plogp": {
"source": 1.18,
"target": 1.49,
"change": 0.31
},
"qed": {
"source": 0.24,
"target": 0.67,
"change": 0.43
},
"drd2": {
"source": 0.18,
"target": 0.43,
"change": 0.25
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicit... | 4 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C)CC1 | bbbp+drd2+qed |
mumoinstruct:train:09b9275a9d7b3572 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> CC(C)C(N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1", "properties": {"plogp": {"source": -0.68, "target": -2.12, "change": -1.44}, "qed": {"source": 0.57, "target": 0.81, "change": 0.24}, "drd2": {"source": 0.04, "target": 0.34, "change": 0.3}, "bbbp": {"source": 0.53, "target": 0.97, "change":... | bbbp+drd2+qed | O=C(O)c1ccc(C(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 | CC(C)C(N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -0.68,
"target": -2.12,
"change": -1.44
},
"qed": {
"source": 0.57,
"target": 0.81,
"change": 0.24
},
"drd2": {
"source": 0.04,
"target": 0.34,
"change": 0.3
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagenic... | 4 | train | seen | CC(C)C(N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+qed |
mumoinstruct:train:e67998775beab757 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only ... | <SMILES> COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=CC3CC3)c2)n1 </SMILES> | {"source_smiles": "COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1", "properties": {"plogp": {"source": 2.69, "target": 2.26, "change": -0.43}, "qed": {"source": 0.17, "target": 0.27, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.25, "change": 0.21}, "bbbp": {"source": 0.22, "target"... | bbbp+drd2+qed | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=Cc3ccc(C#N)cc3)c2)n1 | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=CC3CC3)c2)n1 | {
"plogp": {
"source": 2.69,
"target": 2.26,
"change": -0.43
},
"qed": {
"source": 0.17,
"target": 0.27,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.25,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.51,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C(C#N)=CC3CC3)c2)n1 | bbbp+drd2+qed |
mumoinstruct:train:3d93f730ecc01791 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid... | <SMILES> Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "Cc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)n1", "properties": {"plogp": {"source": 1.84, "target": 2.59, "change": 0.75}, "qed": {"source": 0.33, "target": 0.74, "change": 0.41}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.65, "target": 0.99, "change... | bbbp+drd2+qed | Cc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)n1 | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.84,
"target": 2.59,
"change": 0.75
},
"qed": {
"source": 0.33,
"target": 0.74,
"change": 0.41
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.65,
"target": 0.99,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | Clc1ccc2c(NCCN3CCN(c4ccccc4)CC3)ccnc2c1 | bbbp+drd2+qed |
mumoinstruct:train:c12457508390b1fb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)s3)[nH]c12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES... | <SMILES> Cc1cccc2nc(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)[nH]c12 </SMILES> | {"source_smiles": "Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)s3)[nH]c12", "properties": {"plogp": {"source": 3.41, "target": 2.86, "change": -0.55}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.69, "target": 0.94, "change": 0.25... | bbbp+drd2+qed | Cc1cccc2nc(-c3ccc(-c4cccc(CNCc5cccc(N)c5)c4)s3)[nH]c12 | Cc1cccc2nc(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)[nH]c12 | {
"plogp": {
"source": 3.41,
"target": 2.86,
"change": -0.55
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.69,
"target": 0.94,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | Cc1cccc2nc(-c3ccc(-c4cccc(CNC5CCN(C)CC5)c4)s3)[nH]c12 | bbbp+drd2+qed |
mumoinstruct:train:d96442556c5f9924 | 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 QED
Your response should only contain a valid SMILES... | <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+qed | 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+qed |
mumoinstruct:train:651438a2457b096e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMI... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C </SMILES> | {"source_smiles": "COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]", "properties": {"plogp": {"source": 2.25, "target": 2.55, "change": 0.3}, "qed": {"source": 0.21, "target": 0.56, "change": 0.35}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.6, "target": 0.93, "change": 0.3... | bbbp+drd2+qed | COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | {
"plogp": {
"source": 2.25,
"target": 2.55,
"change": 0.3
},
"qed": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.6,
"target": 0.93,
"change": 0.33
},
"mutagenicity"... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | bbbp+drd2+qed |
mumoinstruct:train:f9fc3920cf588a5b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMIL... | <SMILES> CCCOc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12", "properties": {"plogp": {"source": 2.5, "target": 1.42, "change": -1.08}, "qed": {"source": 0.24, "target": 0.81, "change": 0.57}, "drd2": {"source": 0.06, "target": 0.79, "change": 0.73}, "bbbp": {"source": 0.26, "target": 0.92, "change": 0.... | bbbp+drd2+qed | NCCc1c[nH]c2ccc(OCc3cccc(COc4ccc5[nH]cc(CCN)c5c4)c3)cc12 | CCCOc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": 2.5,
"target": 1.42,
"change": -1.08
},
"qed": {
"source": 0.24,
"target": 0.81,
"change": 0.57
},
"drd2": {
"source": 0.06,
"target": 0.79,
"change": 0.73
},
"bbbp": {
"source": 0.26,
"target": 0.92,
"change": 0.66
},
"mutagenicit... | 5 | train | seen | CCCOc1ccc2[nH]cc(CCN)c2c1 | bbbp+drd2+qed |
mumoinstruct:train:2a6e8aff31a862d5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILE... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCCNCC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 1.61, "target": -2.02, "change": -3.63}, "qed": {"source": 0.4, "target": 0.58, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.48, "change": 0.43}, "bbbp": {"source": 0.59, "target": 0.81, "change": 0.... | bbbp+drd2+qed | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCCNCC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 1.61,
"target": -2.02,
"change": -3.63
},
"qed": {
"source": 0.4,
"target": 0.58,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.48,
"change": 0.43
},
"bbbp": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"mutagenici... | 1 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCCNCC2)ccc2[nH]ccc12 | bbbp+drd2+qed |
mumoinstruct:train:605abec36a053295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase QED
Your response should only contain a valid SMILES r... | <SMILES> O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1", "properties": {"plogp": {"source": 1.65, "target": 1.35, "change": -0.3}, "qed": {"source": 0.52, "target": 0.69, "change": 0.17}, "drd2": {"source": 0.31, "target": 0.96, "change": 0.65}, "bbbp": {"source": 0.69, "target": 0.95, "change": 0.26},... | bbbp+drd2+qed | CCOc1cc(OCC)cc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)c1 | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cc(F)cc(F)c1 | {
"plogp": {
"source": 1.65,
"target": 1.35,
"change": -0.3
},
"qed": {
"source": 0.52,
"target": 0.69,
"change": 0.17
},
"drd2": {
"source": 0.31,
"target": 0.96,
"change": 0.65
},
"bbbp": {
"source": 0.69,
"target": 0.95,
"change": 0.26
},
"mutagenicit... | 0 | train | seen | O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1cc(F)cc(F)c1 | bbbp+drd2+qed |
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