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:633ede8c04b7c079 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.71, "change": 2.22}, "qed": {"source": 0.73, "target": 0.92, "change": 0.19}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.71,
"change": 2.22
},
"qed": {
"source": 0.73,
"target": 0.92,
"change": 0.19
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 0 | train | seen | CC1CN(Cc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:e732a656c286a442 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)Cn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 </SMILES> | {"source_smiles": "OCC(O)Cn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "properties": {"plogp": {"source": -0.32, "target": 1.42, "change": 1.74}, "qed": {"source": 0.48, "target": 0.53, "change": 0.05}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.46, "target": 0.88, "change": 0.42}, "mut... | bbbp+drd2+plogp | OCC(O)Cn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | {
"plogp": {
"source": -0.32,
"target": 1.42,
"change": 1.74
},
"qed": {
"source": 0.48,
"target": 0.53,
"change": 0.05
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.46,
"target": 0.88,
"change": 0.42
},
"mutagenici... | 0 | train | seen | CN(C)CCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1 | bbbp+drd2+plogp |
mumoinstruct:train:1c19b200c343c992 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.1, "change": 1.85}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.83, "change": 0.81}, "bbbp": {"source": 0.56, "target": 0.79, "c... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.95,
"target": -20.1,
"change": 1.85
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.83,
"change": 0.81
},
"bbbp": {
"source": 0.56,
"target": 0.79,
"change": 0.23
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | 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(c5cc(F)cc(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": 1.32, "change": 1.22}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.71, "change": 0.55}, "bbbp": {"source": 0.71, "target": 0.92, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.32,
"change": 1.22
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.71,
"change": 0.55
},
"bbbp": {
"source": 0.71,
"target": 0.92,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)cc(F)c5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:63628d21dc2ccced | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your resp... | <SMILES> OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F </SMILES> | {"source_smiles": "OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F", "properties": {"plogp": {"source": -0.69, "target": 0.56, "change": 1.25}, "qed": {"source": 0.75, "target": 0.53, "change": -0.22}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.67, "target": 0.9, "change": 0.23}, "mutagenicity": ... | bbbp+drd2+plogp | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"plogp": {
"source": -0.69,
"target": 0.56,
"change": 1.25
},
"qed": {
"source": 0.75,
"target": 0.53,
"change": -0.22
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.67,
"target": 0.9,
"change": 0.23
},
"mutagenici... | 2 | train | seen | OC(CN1CCN(Cc2ccc(F)cc2Br)CC1)(Cn1cncn1)c1ccc(F)cc1F | bbbp+drd2+plogp |
mumoinstruct:train:109157a4972ced47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)ccc2s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 </SMILES> | {"source_smiles": "Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)ccc2s1", "properties": {"plogp": {"source": 0.47, "target": 1.76, "change": 1.29}, "qed": {"source": 0.53, "target": 0.35, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.34, "target": 0.54, "change": 0.2}... | bbbp+drd2+plogp | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)ccc2s1 | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 | {
"plogp": {
"source": 0.47,
"target": 1.76,
"change": 1.29
},
"qed": {
"source": 0.53,
"target": 0.35,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.34,
"target": 0.54,
"change": 0.2
},
"mutagenicit... | 1 | train | seen | Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)ccc2s1 | bbbp+drd2+plogp |
mumoinstruct:train:a281f8dfb245e1a7 | 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(c5cc(F)c(F)cc5F)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": 1.35, "change": 1.25}, "qed": {"source": 0.51, "target": 0.38, "change": -0.13}, "drd2": {"source": 0.16, "target": 0.65, "change": 0.49}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(F)cc5F)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.35,
"change": 1.25
},
"qed": {
"source": 0.51,
"target": 0.38,
"change": -0.13
},
"drd2": {
"source": 0.16,
"target": 0.65,
"change": 0.49
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cc(F)c(F)cc5F)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:aeed196ff1a6718f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 </SMILES> | {"source_smiles": "OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.62, "change": 1.03}, "qed": {"source": 0.45, "target": 0.46, "change": 0.01}, "drd2": {"source": 0.4, "target": 0.73, "change": 0.33}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "... | bbbp+drd2+plogp | OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | {
"plogp": {
"source": 0.59,
"target": 1.62,
"change": 1.03
},
"qed": {
"source": 0.45,
"target": 0.46,
"change": 0.01
},
"drd2": {
"source": 0.4,
"target": 0.73,
"change": 0.33
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity"... | 1 | train | seen | Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:d1607077f772de2a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.58, "change": 10.23}, "qed": {"source": 0.26, "target": 0.55, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.93, "change": 0.89}, "bbbp": {"source": 0... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -28.81,
"target": -18.58,
"change": 10.23
},
"qed": {
"source": 0.26,
"target": 0.55,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.93,
"change": 0.89
},
"bbbp": {
"source": 0.57,
"target": 0.94,
"change": 0.37
},
"mutage... | 0 | train | seen | Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | bbbp+drd2+plogp |
mumoinstruct:train:a281f8dfb245e1a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)C4)CC3C(=O)O)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1", "properties": {"plogp": {"source": 0.1, "target": 1.36, "change": 1.26}, "qed": {"source": 0.51, "target": 0.45, "change": -0.06}, "drd2": {"source": 0.16, "target": 0.61, "change": 0.45}, "bbbp": {"source": 0.71, "target": 0.91, "change": ... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccn(C)n5)C4)CC3C(=O)O)c2c1 | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)C4)CC3C(=O)O)c2c1 | {
"plogp": {
"source": 0.1,
"target": 1.36,
"change": 1.26
},
"qed": {
"source": 0.51,
"target": 0.45,
"change": -0.06
},
"drd2": {
"source": 0.16,
"target": 0.61,
"change": 0.45
},
"bbbp": {
"source": 0.71,
"target": 0.91,
"change": 0.2
},
"mutagenicity... | 5 | train | seen | COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5cccc(F)c5)C4)CC3C(=O)O)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:5f078035cff2f0dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CC1(O)CCC2C3C(O)Cc4cc(O)ccc4C3CCC21C </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> C=C1CCC2C3C(O)Cc4cc(O)ccc4C3CCC12C </SMILES> | {"source_smiles": "C#CC1(O)CCC2C3C(O)Cc4cc(O)ccc4C3CCC21C", "properties": {"plogp": {"source": -1.22, "target": -0.11, "change": 1.11}, "qed": {"source": 0.65, "target": 0.71, "change": 0.06}, "drd2": {"source": 0.14, "target": 0.36, "change": 0.22}, "bbbp": {"source": 0.46, "target": 0.74, "change": 0.28}, "mutagenici... | bbbp+drd2+plogp | C#CC1(O)CCC2C3C(O)Cc4cc(O)ccc4C3CCC21C | C=C1CCC2C3C(O)Cc4cc(O)ccc4C3CCC12C | {
"plogp": {
"source": -1.22,
"target": -0.11,
"change": 1.11
},
"qed": {
"source": 0.65,
"target": 0.71,
"change": 0.06
},
"drd2": {
"source": 0.14,
"target": 0.36,
"change": 0.22
},
"bbbp": {
"source": 0.46,
"target": 0.74,
"change": 0.28
},
"mutagenic... | 4 | train | seen | C=C1CCC2C3C(O)Cc4cc(O)ccc4C3CCC12C | bbbp+drd2+plogp |
mumoinstruct:train:d642d2585e52e29b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)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(N3CCC(NN)C3)nc21", "properties": {"plogp": {"source": -1.5, "target": 1.14, "change": 2.64}, "qed": {"source": 0.54, "target": 0.7, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.28, "target": 0.63, "change": 0.35}, "mutageni... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NN)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | {
"plogp": {
"source": -1.5,
"target": 1.14,
"change": 2.64
},
"qed": {
"source": 0.54,
"target": 0.7,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"mutagenicity": ... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:9810f4352c3f780c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffici... | <SMILES> CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(C4CCN(CCC(F)(F)F)CC4)cc3OC)nc21 </SMILES> | {"source_smiles": "CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nc21", "properties": {"plogp": {"source": -0.26, "target": 0.98, "change": 1.24}, "qed": {"source": 0.42, "target": 0.4, "change": -0.02}, "drd2": {"source": 0.05, "target": 0.62, "change": 0.57}, "bbbp": {"source": 0.63, "target": 0.87, "ch... | bbbp+drd2+plogp | CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)nc21 | CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(C4CCN(CCC(F)(F)F)CC4)cc3OC)nc21 | {
"plogp": {
"source": -0.26,
"target": 0.98,
"change": 1.24
},
"qed": {
"source": 0.42,
"target": 0.4,
"change": -0.02
},
"drd2": {
"source": 0.05,
"target": 0.62,
"change": 0.57
},
"bbbp": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"mutagenici... | 5 | train | seen | CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(C4CCN(CCC(F)(F)F)CC4)cc3OC)nc21 | bbbp+drd2+plogp |
mumoinstruct:train:e5001841891edc78 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.69, "change": 1.32}, "qed": {"source": 0.25, "target": 0.67, "change": 0.42}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.5, "target": 0... | bbbp+drd2+plogp | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.69,
"change": 1.32
},
"qed": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.5,
"target": 0.89,
"change": 0.39
},
"mutagenic... | 0 | train | seen | C=CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:d24403df110285a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 </SMILES> | {"source_smiles": "O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1", "properties": {"plogp": {"source": -0.28, "target": 0.97, "change": 1.25}, "qed": {"source": 0.82, "target": 0.95, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.69, "target": 0.93, "change": 0.24}, ... | bbbp+drd2+plogp | O=C1CN=C(NCC2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)N1 | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | {
"plogp": {
"source": -0.28,
"target": 0.97,
"change": 1.25
},
"qed": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.69,
"target": 0.93,
"change": 0.24
},
"mutagenici... | 1 | train | seen | NCC1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 | bbbp+drd2+plogp |
mumoinstruct:train:b448efd118a2942a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1", "properties": {"plogp": {"source": -0.3, "target": 0.84, "change": 1.14}, "qed": {"source": 0.49, "target": 0.71, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.63, "target": 0.92, "change": ... | bbbp+drd2+plogp | COc1ccc(N2CCN(CCCNC(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)cc1 | COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 | {
"plogp": {
"source": -0.3,
"target": 0.84,
"change": 1.14
},
"qed": {
"source": 0.49,
"target": 0.71,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.63,
"target": 0.92,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:57964370e1ec416c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 </SMILES> | {"source_smiles": "Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12", "properties": {"plogp": {"source": 0.34, "target": 1.44, "change": 1.1}, "qed": {"source": 0.18, "target": 0.31, "change": 0.13}, "drd2": {"source": 0.14, "target": 0.83, "change": 0.69}, "bbbp": {"source": 0.28, "... | bbbp+drd2+plogp | Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | {
"plogp": {
"source": 0.34,
"target": 1.44,
"change": 1.1
},
"qed": {
"source": 0.18,
"target": 0.31,
"change": 0.13
},
"drd2": {
"source": 0.14,
"target": 0.83,
"change": 0.69
},
"bbbp": {
"source": 0.28,
"target": 0.56,
"change": 0.28
},
"mutagenicity... | 4 | train | seen | Cc1cc(C2CCN(C)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 | bbbp+drd2+plogp |
mumoinstruct:train:91468a5eb4b3682f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1", "properties": {"plogp": {"source": 0.36, "target": 1.75, "change": 1.39}, "qed": {"source": 0.39, "target": 0.37, "change": -0.02}, "drd2": {"source": 0.24, "target": 0.94, "change": 0.7}, "bbbp": {"source": 0.32, "target": 0.61, "change": 0.... | bbbp+drd2+plogp | COc1ccc2nccc(C(O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.36,
"target": 1.75,
"change": 1.39
},
"qed": {
"source": 0.39,
"target": 0.37,
"change": -0.02
},
"drd2": {
"source": 0.24,
"target": 0.94,
"change": 0.7
},
"bbbp": {
"source": 0.32,
"target": 0.61,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:55c791ecd3aa913f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.64, "change": 1.49}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.7, "change": 0.58}, "bbbp": {"source": 0.76, "target": 0.97, "chang... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.64,
"change": 1.49
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fdafd73267e76dda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <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(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 1.26, "change": 2.07}, "qed": {"source": 0.52, "target": 0.49, "change": -0.03}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.28, "target": 0.49, "change":... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 1.26,
"change": 2.07
},
"qed": {
"source": 0.52,
"target": 0.49,
"change": -0.03
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.28,
"target": 0.49,
"change": 0.21
},
"mutagenicity... | 2 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5Cl)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:3e2aed8a5b6258d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your respons... | <SMILES> COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1", "properties": {"plogp": {"source": -2.53, "target": 1.04, "change": 3.57}, "qed": {"source": 0.74, "target": 0.82, "change": 0.08}, "drd2": {"source": 0.0, "target": 0.38, "change": 0.38}, "bbbp": {"source": 0.44, "target": 0.84, "change": 0.4}, "mutagenicity": {"sou... | bbbp+drd2+plogp | OC(COc1ccc(F)cc1)CN1CC[NH2+]CC1 | COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": -2.53,
"target": 1.04,
"change": 3.57
},
"qed": {
"source": 0.74,
"target": 0.82,
"change": 0.08
},
"drd2": {
"source": 0,
"target": 0.38,
"change": 0.38
},
"bbbp": {
"source": 0.44,
"target": 0.84,
"change": 0.4
},
"mutagenicity":... | 2 | train | seen | COc1ccc(N2CCN(CC(O)COc3ccc(F)cc3)CC2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:a0be15c06651d8db | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 1.3, "change": 2.32}, "qed": {"source": 0.64, "target": 0.68, "change": 0.04}, "drd2": {"source": 0.28, "target": 0.9, "change": 0.62}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, ... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 1.3,
"change": 2.32
},
"qed": {
"source": 0.64,
"target": 0.68,
"change": 0.04
},
"drd2": {
"source": 0.28,
"target": 0.9,
"change": 0.62
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 5 | train | seen | O=C(CCC(F)(F)F)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:cc5ec636a40e41dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 1.14, "target": 2.32, "change": 1.18}, "qed": {"source": 0.53, "target": 0.54, "change": 0.01}, "drd2": {"source": 0.1, "target": 0.44, "change": 0.34}, "bbbp": {"source": 0.39, "target": 0.6, "change": 0.21}, ... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 1.14,
"target": 2.32,
"change": 1.18
},
"qed": {
"source": 0.53,
"target": 0.54,
"change": 0.01
},
"drd2": {
"source": 0.1,
"target": 0.44,
"change": 0.34
},
"bbbp": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:6fd234fd8d722766 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)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": 0.43, "change": -0.18}, "drd2": {"source": 0.01, "target": 0.43, "change": 0.42}, "bbbp": {"source": 0.44, "target": 0.7, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 1.06,
"change": 1.88
},
"qed": {
"source": 0.61,
"target": 0.43,
"change": -0.18
},
"drd2": {
"source": 0.01,
"target": 0.43,
"change": 0.42
},
"bbbp": {
"source": 0.44,
"target": 0.7,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:f3b8752dcdbb0f7a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1 </SMILES> | {"source_smiles": "CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O", "properties": {"plogp": {"source": 0.74, "target": 1.84, "change": 1.1}, "qed": {"source": 0.39, "target": 0.4, "change": 0.01}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.28, "target": 0.63, "change": 0... | bbbp+drd2+plogp | CN(C)CC(O)Cn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1 | {
"plogp": {
"source": 0.74,
"target": 1.84,
"change": 1.1
},
"qed": {
"source": 0.39,
"target": 0.4,
"change": 0.01
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.28,
"target": 0.63,
"change": 0.35
},
"mutagenicity"... | 2 | train | seen | CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:fadb1d652a7c8f2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <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(C)NC(C)C3)cc21", "properties": {"plogp": {"source": -0.47, "target": 1.67, "change": 2.14}, "qed": {"source": 0.89, "target": 0.7, "change": -0.19}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.24, "target": 0.56, "change": 0.32}, "mu... | bbbp+drd2+plogp | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)NC(C)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": -0.47,
"target": 1.67,
"change": 2.14
},
"qed": {
"source": 0.89,
"target": 0.7,
"change": -0.19
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.24,
"target": 0.56,
"change": 0.32
},
"mutagenici... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | bbbp+drd2+plogp |
mumoinstruct:train:181e860378e26632 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2cc(-c3ccccc3)on2)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1", "properties": {"plogp": {"source": -0.44, "target": 0.57, "change": 1.01}, "qed": {"source": 0.59, "target": 0.43, "change": -0.16}, "drd2": {"source": 0.0, "target": 0.53, "change": 0.53}, "bbbp": {"source": 0.35, "target": 0.57, "cha... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(S(=O)(=O)c2cccs2)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2cc(-c3ccccc3)on2)CC1 | {
"plogp": {
"source": -0.44,
"target": 0.57,
"change": 1.01
},
"qed": {
"source": 0.59,
"target": 0.43,
"change": -0.16
},
"drd2": {
"source": 0,
"target": 0.53,
"change": 0.53
},
"bbbp": {
"source": 0.35,
"target": 0.57,
"change": 0.22
},
"mutagenicity... | 4 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(C(C)=O)CC31CCN(Cc2cc(-c3ccccc3)on2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:0e807946406d1ebd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.53, "change": 1.41}, "qed": {"source": 0.75, "target": 0.78, "change": 0.03}, "drd2": {"source": 0.09, "target": 0.65, "change": 0.56}, "bbbp": {"source": 0.55, "target": 0.88, "change": 0.33}, ... | bbbp+drd2+plogp | CNS(=O)(=O)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -0.88,
"target": 0.53,
"change": 1.41
},
"qed": {
"source": 0.75,
"target": 0.78,
"change": 0.03
},
"drd2": {
"source": 0.09,
"target": 0.65,
"change": 0.56
},
"bbbp": {
"source": 0.55,
"target": 0.88,
"change": 0.33
},
"mutagenici... | 5 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | bbbp+drd2+plogp |
mumoinstruct:train:22c2bd3cfaa7a97c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.18, "target": 1.43, "change": 1.61}, "qed": {"source": 0.59, "target": 0.53, "change": -0.06}, "drd2": {"source": 0.06, "target": 0.57, "change": 0.51}, "bbbp": {"source": 0.38, "target": 0.81, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.18,
"target": 1.43,
"change": 1.61
},
"qed": {
"source": 0.59,
"target": 0.53,
"change": -0.06
},
"drd2": {
"source": 0.06,
"target": 0.57,
"change": 0.51
},
"bbbp": {
"source": 0.38,
"target": 0.81,
"change": 0.43
},
"mutagenic... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:5899e95386172290 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> CN1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 </SMILES> | {"source_smiles": "O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2", "properties": {"plogp": {"source": -2.66, "target": -1.32, "change": 1.34}, "qed": {"source": 0.46, "target": 0.45, "change": -0.01}, "drd2": {"source": 0.04, "target": 0.39, "change": 0.35}, "bbbp": {"source": 0.63, "target": 0.91, "change": ... | bbbp+drd2+plogp | O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 | CN1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 | {
"plogp": {
"source": -2.66,
"target": -1.32,
"change": 1.34
},
"qed": {
"source": 0.46,
"target": 0.45,
"change": -0.01
},
"drd2": {
"source": 0.04,
"target": 0.39,
"change": 0.35
},
"bbbp": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"mutageni... | 5 | train | seen | CN1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:84735aa23b5426d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CSC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.98, "change": 9.83}, "qed": {"source": 0.26, "target": 0.27, "change": 0.01}, "drd2": {"source": 0.04, "target": 0.81, "change": 0.77}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CSC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -18.98,
"change": 9.83
},
"qed": {
"source": 0.26,
"target": 0.27,
"change": 0.01
},
"drd2": {
"source": 0.04,
"target": 0.81,
"change": 0.77
},
"bbbp": {
"source": 0.57,
"target": 0.91,
"change": 0.34
},
"mutagen... | 5 | train | seen | CSC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:f2600945947fc690 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> O=C1OCC2=C1C(c1ccc(Cl)c(Cl)c1)c1cc3c(cc1N2CCO)CCC3 </SMILES> | {"source_smiles": "COc1cc(C2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O", "properties": {"plogp": {"source": -0.13, "target": 1.06, "change": 1.19}, "qed": {"source": 0.72, "target": 0.76, "change": 0.04}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.43, "target": 0.78, "change": 0.35... | bbbp+drd2+plogp | COc1cc(C2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O | O=C1OCC2=C1C(c1ccc(Cl)c(Cl)c1)c1cc3c(cc1N2CCO)CCC3 | {
"plogp": {
"source": -0.13,
"target": 1.06,
"change": 1.19
},
"qed": {
"source": 0.72,
"target": 0.76,
"change": 0.04
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.43,
"target": 0.78,
"change": 0.35
},
"mutagenici... | 1 | train | seen | O=C1OCC2=C1C(c1ccc(Cl)c(Cl)c1)c1cc3c(cc1N2CCO)CCC3 | bbbp+drd2+plogp |
mumoinstruct:train:33a52777e6094158 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 </SMILES> | {"source_smiles": "CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1", "properties": {"plogp": {"source": 0.17, "target": 1.69, "change": 1.52}, "qed": {"source": 0.37, "target": 0.49, "change": 0.12}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.43, "target": 0.77,... | bbbp+drd2+plogp | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)cn1 | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | {
"plogp": {
"source": 0.17,
"target": 1.69,
"change": 1.52
},
"qed": {
"source": 0.37,
"target": 0.49,
"change": 0.12
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.43,
"target": 0.77,
"change": 0.34
},
"mutagenicity... | 1 | train | seen | CCNc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)cn1 | bbbp+drd2+plogp |
mumoinstruct:train:3ee0157a2297e5d7 | 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(CCCS(C)(=O)=O)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": 0.26, "change": 1.08}, "qed": {"source": 0.61, "target": 0.45, "change": -0.16}, "drd2": {"source": 0.01, "target": 0.32, "change": 0.31}, "bbbp": {"source": 0.44, "target": 0.73, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.26,
"change": 1.08
},
"qed": {
"source": 0.61,
"target": 0.45,
"change": -0.16
},
"drd2": {
"source": 0.01,
"target": 0.32,
"change": 0.31
},
"bbbp": {
"source": 0.44,
"target": 0.73,
"change": 0.29
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCCS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:453c00f229130b0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 </SMILES> | {"source_smiles": "N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1", "properties": {"plogp": {"source": 1.36, "target": 3.12, "change": 1.76}, "qed": {"source": 0.83, "target": 0.72, "change": -0.11}, "drd2": {"source": 0.25, "target": 0.67, "change": 0.42}, "bbbp": {"source": 0.54, "target": 0.9, "change": 0.36}, "mutagenicity... | bbbp+drd2+plogp | N#Cc1ccc(-c2ccc(OCCCN3CCC(O)C3)cc2)cc1 | CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | {
"plogp": {
"source": 1.36,
"target": 3.12,
"change": 1.76
},
"qed": {
"source": 0.83,
"target": 0.72,
"change": -0.11
},
"drd2": {
"source": 0.25,
"target": 0.67,
"change": 0.42
},
"bbbp": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"mutagenicit... | 1 | train | seen | CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7001439642861a6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 </SMILES> | {"source_smiles": "O=C(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1", "properties": {"plogp": {"source": 2.07, "target": 3.11, "change": 1.04}, "qed": {"source": 0.57, "target": 0.47, "change": -0.1}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.43, "target": 0.87, "change": 0.44}, "muta... | bbbp+drd2+plogp | O=C(O)CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | {
"plogp": {
"source": 2.07,
"target": 3.11,
"change": 1.04
},
"qed": {
"source": 0.57,
"target": 0.47,
"change": -0.1
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.43,
"target": 0.87,
"change": 0.44
},
"mutagenicit... | 2 | train | seen | CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:f0c54c4abca4abbd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water pa... | <SMILES> CN(C)CCCN1CCC(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": 1.07, "change": 1.92}, "qed": {"source": 0.37, "target": 0.4, "change": 0.03}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.41, "tar... | bbbp+drd2+plogp | Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2 | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | {
"plogp": {
"source": -0.85,
"target": 1.07,
"change": 1.92
},
"qed": {
"source": 0.37,
"target": 0.4,
"change": 0.03
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.41,
"target": 0.98,
"change": 0.57
},
"mutagenicit... | 5 | train | seen | CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:ac569aaee48bb974 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1", "properties": {"plogp": {"source": -4.19, "target": -2.12, "change": 2.07}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.85, "change": 0.81}, "bbbp": {"source": 0.68, "target": 0.98, "change": 0.3}, "mu... | bbbp+drd2+plogp | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CC[N+](C)([O-])CC1 | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -4.19,
"target": -2.12,
"change": 2.07
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.85,
"change": 0.81
},
"bbbp": {
"source": 0.68,
"target": 0.98,
"change": 0.3
},
"mutagenici... | 2 | train | seen | Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:35c31ebab68ffa0c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 </SMILES> | {"source_smiles": "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1", "properties": {"plogp": {"source": 0.95, "target": 2.06, "change": 1.11}, "qed": {"source": 0.53, "target": 0.44, "change": -0.09}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.45, "target": 0.72, "change": 0.27... | bbbp+drd2+plogp | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1 | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | {
"plogp": {
"source": 0.95,
"target": 2.06,
"change": 1.11
},
"qed": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenici... | 0 | train | seen | Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8af0bd31ffd05610 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penali... | <SMILES> CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -3.25, "target": -1.89, "change": 1.36}, "qed": {"source": 0.63, "target": 0.82, "change": 0.19}, "drd2": {"source": 0.02, "target": 0.68, "change": 0.66}, "bbbp": {"source": 0.77, "target": 0.98, "change": 0.2... | bbbp+drd2+plogp | CC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -3.25,
"target": -1.89,
"change": 1.36
},
"qed": {
"source": 0.63,
"target": 0.82,
"change": 0.19
},
"drd2": {
"source": 0.02,
"target": 0.68,
"change": 0.66
},
"bbbp": {
"source": 0.77,
"target": 0.98,
"change": 0.21
},
"mutagenic... | 0 | train | seen | CN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:51cba896710ee537 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1", "properties": {"plogp": {"source": -1.11, "target": 0.47, "change": 1.58}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.66, "change": 0.... | bbbp+drd2+plogp | COc1nc(OC)nc(N2CCN(c3ccc(N4CC(CNC(C)=O)OC4=O)cc3F)CC2)n1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.11,
"target": 0.47,
"change": 1.58
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.66,
"change": 0.28
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+drd2+plogp |
mumoinstruct:train:aa859ee55dfefe39 | 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(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(C)NC(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.22, "target": 0.97, "change": 1.19}, "qed": {"source": 0.59, "target": 0.49, "change": -0.1}, "drd2": {"source": 0.04, "target": 0.36, "change": 0.32}, "bbbp": {"source": 0.39, "target": 0.73, "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(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.22,
"target": 0.97,
"change": 1.19
},
"qed": {
"source": 0.59,
"target": 0.49,
"change": -0.1
},
"drd2": {
"source": 0.04,
"target": 0.36,
"change": 0.32
},
"bbbp": {
"source": 0.39,
"target": 0.73,
"change": 0.34
},
"mutagenici... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:a677f46efe90c704 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> COc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl </SMILES> | {"source_smiles": "COc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl", "properties": {"plogp": {"source": 2.04, "target": 3.25, "change": 1.21}, "qed": {"source": 0.39, "target": 0.52, "change": 0.13}, "drd2": {"source": 0.13, "target": 0.8, "change": 0.67}, "bbbp": {"source": 0.44, "target": 0.88, "change": 0.44}, ... | bbbp+drd2+plogp | COc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl | COc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl | {
"plogp": {
"source": 2.04,
"target": 3.25,
"change": 1.21
},
"qed": {
"source": 0.39,
"target": 0.52,
"change": 0.13
},
"drd2": {
"source": 0.13,
"target": 0.8,
"change": 0.67
},
"bbbp": {
"source": 0.44,
"target": 0.88,
"change": 0.44
},
"mutagenicity... | 2 | train | seen | COc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1OCCc1ccc(Cl)cc1Cl | bbbp+drd2+plogp |
mumoinstruct:train:669e7083c34d2e3b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.63, "target": 2.45, "change": 1.82}, "qed": {"source": 0.51, "target": 0.33, "change": -0.18}, "drd2": {"source": 0.1, "target": 0.58, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.2... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ncccn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 | {
"plogp": {
"source": 0.63,
"target": 2.45,
"change": 1.82
},
"qed": {
"source": 0.51,
"target": 0.33,
"change": -0.18
},
"drd2": {
"source": 0.1,
"target": 0.58,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenicit... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5cc(F)c(Cl)cc5Cl)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:073a6b08f3ee8e60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> CCC1=C(c2ccc(O)cc2)c2ccc(OCCN(C)C)cc2Sc2ccccc21 </SMILES> | {"source_smiles": "CCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21", "properties": {"plogp": {"source": -1.62, "target": -0.19, "change": 1.43}, "qed": {"source": 0.53, "target": 0.52, "change": -0.01}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.18, "target": 0.69, "change": 0.51}, "m... | bbbp+drd2+plogp | CCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21 | CCC1=C(c2ccc(O)cc2)c2ccc(OCCN(C)C)cc2Sc2ccccc21 | {
"plogp": {
"source": -1.62,
"target": -0.19,
"change": 1.43
},
"qed": {
"source": 0.53,
"target": 0.52,
"change": -0.01
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.18,
"target": 0.69,
"change": 0.51
},
"mutagenic... | 0 | train | seen | CCC1=C(c2ccc(O)cc2)c2ccc(OCCN(C)C)cc2Sc2ccccc21 | bbbp+drd2+plogp |
mumoinstruct:train:6da5359cb07d5dec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition co... | <SMILES> O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 </SMILES> | {"source_smiles": "CN(C)C(=O)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": -0.08, "target": 1.45, "change": 1.53}, "qed": {"source": 0.53, "target": 0.62, "change": 0.09}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.48, "target": 0.9... | bbbp+drd2+plogp | CN(C)C(=O)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | {
"plogp": {
"source": -0.08,
"target": 1.45,
"change": 1.53
},
"qed": {
"source": 0.53,
"target": 0.62,
"change": 0.09
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.48,
"target": 0.92,
"change": 0.44
},
"mutagenici... | 5 | train | seen | O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:26f93e460ae94ce3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 </SMILES> | {"source_smiles": "COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1", "properties": {"plogp": {"source": 0.59, "target": 1.81, "change": 1.22}, "qed": {"source": 0.41, "target": 0.4, "change": -0.01}, "drd2": {"source": 0.0, "target": 0.35, "change": 0.35}, "bbbp": {"source": 0.53, "target": 0.83, "change": 0.... | bbbp+drd2+plogp | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1 | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | {
"plogp": {
"source": 0.59,
"target": 1.81,
"change": 1.22
},
"qed": {
"source": 0.41,
"target": 0.4,
"change": -0.01
},
"drd2": {
"source": 0,
"target": 0.35,
"change": 0.35
},
"bbbp": {
"source": 0.53,
"target": 0.83,
"change": 0.3
},
"mutagenicity": ... | 4 | train | seen | COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:68b092d53dd953ad | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)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)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.26, "target": 0.9, "change": 1.16}, "qed": {"source": 0.61, "target": 0.59, "change": -0.02}, "drd2": {"source": 0.14, "target": 0.46, "change": 0.32}, "bbbp": {"source": 0.59, "target": 0.83, "chang... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.26,
"target": 0.9,
"change": 1.16
},
"qed": {
"source": 0.61,
"target": 0.59,
"change": -0.02
},
"drd2": {
"source": 0.14,
"target": 0.46,
"change": 0.32
},
"bbbp": {
"source": 0.59,
"target": 0.83,
"change": 0.24
},
"mutagenici... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e9f63796cb5c5a88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(C)cc4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1", "properties": {"plogp": {"source": 2.92, "target": 3.94, "change": 1.02}, "qed": {"source": 0.55, "target": 0.36, "change": -0.19}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.7, "target": 0.91, "change": 0.21}... | bbbp+drd2+plogp | COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(C)cc4)CC3)c2c1 | {
"plogp": {
"source": 2.92,
"target": 3.94,
"change": 1.02
},
"qed": {
"source": 0.55,
"target": 0.36,
"change": -0.19
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(Cc4ccc(C)cc4)CC3)c2c1 | bbbp+drd2+plogp |
mumoinstruct:train:0136c2c059ad415a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)O)cc4)c3)nn2CCCN2CCOCC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition ... | <SMILES> CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)O)cc4)c3)nn2CCCN2CCOCC2)C1", "properties": {"plogp": {"source": 0.92, "target": 2.0, "change": 1.08}, "qed": {"source": 0.43, "target": 0.37, "change": -0.06}, "drd2": {"source": 0.08, "target": 0.31, "change": 0.23}, "bbbp": {"source": 0.29, "target": 0.... | bbbp+drd2+plogp | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C(=O)O)cc4)c3)nn2CCCN2CCOCC2)C1 | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | {
"plogp": {
"source": 0.92,
"target": 2,
"change": 1.08
},
"qed": {
"source": 0.43,
"target": 0.37,
"change": -0.06
},
"drd2": {
"source": 0.08,
"target": 0.31,
"change": 0.23
},
"bbbp": {
"source": 0.29,
"target": 0.79,
"change": 0.5
},
"mutagenicity":... | 4 | train | seen | CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(Cl)c4)c3)nn2CCCN2CCOCC2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:35f8ac5a281ed4e8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.52, "target": 0.56, "change": 1.08}, "qed": {"source": 0.59, "target": 0.55, "change": -0.04}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.57, "target": 0.87, "change":... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CCNC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.52,
"target": 0.56,
"change": 1.08
},
"qed": {
"source": 0.59,
"target": 0.55,
"change": -0.04
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N(C)CC3CCCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:efa3ed46a5d31e9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)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(C)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.69, "target": 1.19, "change": 1.88}, "qed": {"source": 0.61, "target": 0.56, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.41, "change": 0.4}, "bbbp": {"source": 0.35, "target": 0.81, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(C)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.69,
"target": 1.19,
"change": 1.88
},
"qed": {
"source": 0.61,
"target": 0.56,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.41,
"change": 0.4
},
"bbbp": {
"source": 0.35,
"target": 0.81,
"change": 0.46
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CC4)CC3)c(C)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9036ed7665176df7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalize... | <SMILES> CCN(CC)CCCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 </SMILES> | {"source_smiles": "C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2", "properties": {"plogp": {"source": -2.54, "target": -1.28, "change": 1.26}, "qed": {"source": 0.53, "target": 0.58, "change": 0.05}, "drd2": {"source": 0.0, "target": 0.22, "change": 0.22}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34},... | bbbp+drd2+plogp | C[N+](C)([O-])Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | CCN(CC)CCCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | {
"plogp": {
"source": -2.54,
"target": -1.28,
"change": 1.26
},
"qed": {
"source": 0.53,
"target": 0.58,
"change": 0.05
},
"drd2": {
"source": 0,
"target": 0.22,
"change": 0.22
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | CCN(CC)CCCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | bbbp+drd2+plogp |
mumoinstruct:train:f36904484e15f578 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.03, "change": 1.5}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.8, "change": 0.54}, "mutagenicity... | bbbp+drd2+plogp | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.03,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.8,
"change": 0.54
},
"mutagenicity"... | 1 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:7962f9b6f4cab3e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 </SMILES> | {"source_smiles": "Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1", "properties": {"plogp": {"source": 0.02, "target": 1.76, "change": 1.74}, "qed": {"source": 0.75, "target": 0.87, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.68, "target": 0.89, "change": 0.21}, "mutagenicity": ... | bbbp+drd2+plogp | Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCO)CC2)c1 | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | {
"plogp": {
"source": 0.02,
"target": 1.76,
"change": 1.74
},
"qed": {
"source": 0.75,
"target": 0.87,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity": {... | 1 | train | seen | Cc1ccc(C(C)C)c(OCC(O)CN2CCc3ccccc3C2)c1 | bbbp+drd2+plogp |
mumoinstruct:train:3ee0157a2297e5d7 | 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)N3CCC(N4CCN(CC)CC4)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": 0.97, "change": 1.79}, "qed": {"source": 0.61, "target": 0.49, "change": -0.12}, "drd2": {"source": 0.01, "target": 0.36, "change": 0.35}, "bbbp": {"source": 0.44, "target": 0.73, "change": 0... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC(O)CO3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.82,
"target": 0.97,
"change": 1.79
},
"qed": {
"source": 0.61,
"target": 0.49,
"change": -0.12
},
"drd2": {
"source": 0.01,
"target": 0.36,
"change": 0.35
},
"bbbp": {
"source": 0.44,
"target": 0.73,
"change": 0.29
},
"mutagenic... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(CC)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:e2e1decda3aa1c07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 </SMILES> | {"source_smiles": "NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.71, "target": -19.66, "change": 2.05}, "qed": {"source": 0.41, "target": 0.6, "change": 0.19}, "drd2": {"source": 0.16, "target": 0.48, "change": 0.32}, "bbbp": {"source": 0.62, "target": 0.9, "change... | bbbp+drd2+plogp | NC(CC(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | {
"plogp": {
"source": -21.71,
"target": -19.66,
"change": 2.05
},
"qed": {
"source": 0.41,
"target": 0.6,
"change": 0.19
},
"drd2": {
"source": 0.16,
"target": 0.48,
"change": 0.32
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenic... | 2 | train | seen | CN(C)c1cccc(C(=O)NC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)c1 | bbbp+drd2+plogp |
mumoinstruct:train:9379acd4874ed01a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CC[NH+]1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 </SMILES> | {"source_smiles": "C=CC[NH+]1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1", "properties": {"plogp": {"source": -2.3, "target": 0.77, "change": 3.07}, "qed": {"source": 0.7, "target": 0.53, "change": -0.17}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.58, "target": 0.91, "change": 0.33}, "mut... | bbbp+drd2+plogp | C=CC[NH+]1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 | COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 | {
"plogp": {
"source": -2.3,
"target": 0.77,
"change": 3.07
},
"qed": {
"source": 0.7,
"target": 0.53,
"change": -0.17
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"mutagenicity... | 4 | train | seen | COc1ccccc1N1CCN(C(c2ccc(Cl)cc2)c2nnnn2CC2CCCO2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:476ca5fdf43d8b47 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pena... | <SMILES> Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 </SMILES> | {"source_smiles": "Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1", "properties": {"plogp": {"source": 0.62, "target": 1.75, "change": 1.13}, "qed": {"source": 0.51, "target": 0.39, "change": -0.12}, "drd2": {"source": 0.1, "target": 0.8, "change": 0.7}, "bbbp": {"source": 0.54, "target": 0.9, "change": 0.36},... | bbbp+drd2+plogp | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(Cc5ccncn5)C4)cc23)ccn1 | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 | {
"plogp": {
"source": 0.62,
"target": 1.75,
"change": 1.13
},
"qed": {
"source": 0.51,
"target": 0.39,
"change": -0.12
},
"drd2": {
"source": 0.1,
"target": 0.8,
"change": 0.7
},
"bbbp": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"mutagenicity":... | 2 | train | seen | Cc1cc(-c2n[nH]c3ccc(C(=O)NC4CCCN(CC(F)(F)c5ccccc5F)C4)cc23)ccn1 | bbbp+drd2+plogp |
mumoinstruct:train:115e1dc7c8ca26ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.86, "change": 1.88}, "qed": {"source": 0.64, "target": 0.81, "change": 0.17}, "drd2": {"source": 0.28, "target": 0.94, "change": 0.66}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}... | bbbp+drd2+plogp | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.86,
"change": 1.88
},
"qed": {
"source": 0.64,
"target": 0.81,
"change": 0.17
},
"drd2": {
"source": 0.28,
"target": 0.94,
"change": 0.66
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenici... | 1 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e5392218668355ed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C1CCCN1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized... | <SMILES> COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C1CC1)C1CC1 </SMILES> | {"source_smiles": "COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C1CCCN1", "properties": {"plogp": {"source": 1.25, "target": 2.31, "change": 1.06}, "qed": {"source": 0.44, "target": 0.24, "change": -0.2}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.6, "target": 0.91, "change": 0.31}, "m... | bbbp+drd2+plogp | COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C1CCCN1 | COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C1CC1)C1CC1 | {
"plogp": {
"source": 1.25,
"target": 2.31,
"change": 1.06
},
"qed": {
"source": 0.44,
"target": 0.24,
"change": -0.2
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.6,
"target": 0.91,
"change": 0.31
},
"mutagenicity... | 1 | train | seen | COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C1CC1)C1CC1 | bbbp+drd2+plogp |
mumoinstruct:train:759180aa7bc2582b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> COc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.35, "target": 0.99, "change": 1.34}, "qed": {"source": 0.67, "target": 0.75, "change": 0.08}, "drd2": {"source": 0.06, "target": 0.74, "change": 0.68}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "mutag... | bbbp+drd2+plogp | COc1cc2[nH]nnc2cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.35,
"target": 0.99,
"change": 1.34
},
"qed": {
"source": 0.67,
"target": 0.75,
"change": 0.08
},
"drd2": {
"source": 0.06,
"target": 0.74,
"change": 0.68
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenici... | 0 | train | seen | COc1cc(N(C)C)c(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:6abe8f80544e5626 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 </SMILES> | {"source_smiles": "O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1", "properties": {"plogp": {"source": -2.8, "target": 1.15, "change": 3.95}, "qed": {"source": 0.51, "target": 0.57, "change": 0.06}, "drd2": {"source": 0.06, "target": 0.86, "change": 0.8}, "bbbp": {"source": 0.69, "target": 0.97, "cha... | bbbp+drd2+plogp | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2ccc(O)cc2)CC1 | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 | {
"plogp": {
"source": -2.8,
"target": 1.15,
"change": 3.95
},
"qed": {
"source": 0.51,
"target": 0.57,
"change": 0.06
},
"drd2": {
"source": 0.06,
"target": 0.86,
"change": 0.8
},
"bbbp": {
"source": 0.69,
"target": 0.97,
"change": 0.28
},
"mutagenicity... | 4 | train | seen | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 | bbbp+drd2+plogp |
mumoinstruct:train:827e91c364c86a11 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition c... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.42, "change": 1.07}, "qed": {"source": 0.21, "target": 0.47, "change": 0.26}, "drd2": {"source": 0.49, "target": 0.98, "change": 0.49}, "bbbp": {"source": 0.74, "target":... | bbbp+drd2+plogp | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.42,
"change": 1.07
},
"qed": {
"source": 0.21,
"target": 0.47,
"change": 0.26
},
"drd2": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 0 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:e1e03efa3bbb212c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.26, "target": 1.31, "change": 1.05}, "qed": {"source": 0.6, "target": 0.49, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.32, "target": 0.74, "change": 0.4... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC(O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.26,
"target": 1.31,
"change": 1.05
},
"qed": {
"source": 0.6,
"target": 0.49,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.32,
"target": 0.74,
"change": 0.42
},
"mutagenicity... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCC(C)CC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:7b092a636f41c337 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficie... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.63, "change": 1.32}, "qed": {"source": 0.35, "target": 0.74, "change": 0.39}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.56, "target": 0.9, "c... | bbbp+drd2+plogp | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.63,
"change": 1.32
},
"qed": {
"source": 0.35,
"target": 0.74,
"change": 0.39
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutageni... | 5 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+drd2+plogp |
mumoinstruct:train:7f00ffec21d24d60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.01, "change": 1.17}, "qed": {"source": 0.37, "target": 0.69, "change": 0.32}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.23, "target": 0.52, "change": 0.29}, "mutage... | bbbp+drd2+plogp | COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.01,
"change": 1.17
},
"qed": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.23,
"target": 0.52,
"change": 0.29
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | bbbp+drd2+plogp |
mumoinstruct:train:55c791ecd3aa913f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.35, "change": 1.78}, "qed": {"source": 0.62, "target": 0.71, "change": 0.09}, "drd2": {"source": 0.12, "target": 0.45, "change": 0.33}, "bbbp": {"source": 0.76, "target": 0.99, "cha... | bbbp+drd2+plogp | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.35,
"change": 1.78
},
"qed": {
"source": 0.62,
"target": 0.71,
"change": 0.09
},
"drd2": {
"source": 0.12,
"target": 0.45,
"change": 0.33
},
"bbbp": {
"source": 0.76,
"target": 0.99,
"change": 0.23
},
"mutagenic... | 2 | train | seen | CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3bd1eb552b7f1f0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 1.31, "change": 1.58}, "qed": {"source": 0.69, "target": 0.84, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.68, "target": 0.94, "change": 0.26}, "m... | bbbp+drd2+plogp | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": -0.27,
"target": 1.31,
"change": 1.58
},
"qed": {
"source": 0.69,
"target": 0.84,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.68,
"target": 0.94,
"change": 0.26
},
"mutagenici... | 1 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | bbbp+drd2+plogp |
mumoinstruct:train:0708c1dc11e482b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 </SMILES> | {"source_smiles": "Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12", "properties": {"plogp": {"source": 2.39, "target": 3.42, "change": 1.03}, "qed": {"source": 0.35, "target": 0.32, "change": -0.03}, "drd2": {"source": 0.16, "target": 0.75, "change": 0.59}, "bbbp": {"source": 0.61, "target": 0.89, "change... | bbbp+drd2+plogp | Cc1c(Nc2c(C#N)cncc2C=Cc2cccc(OCCN3CCN(C)CC3)c2)ccc2[nH]ccc12 | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | {
"plogp": {
"source": 2.39,
"target": 3.42,
"change": 1.03
},
"qed": {
"source": 0.35,
"target": 0.32,
"change": -0.03
},
"drd2": {
"source": 0.16,
"target": 0.75,
"change": 0.59
},
"bbbp": {
"source": 0.61,
"target": 0.89,
"change": 0.28
},
"mutagenici... | 5 | train | seen | Cc1c(Nc2c(C#N)cncc2C=CCCN2CCC(c3ccccc3)CC2)ccc2[nH]ccc12 | bbbp+drd2+plogp |
mumoinstruct:train:7e4cf8a424c010de | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.6, "target": 1.15, "change": 1.75}, "qed": {"source": 0.59, "target": 0.57, "change": -0.02}, "drd2": {"source": 0.05, "target": 0.46, "change": 0.41}, "bbbp": {"source": 0.53, "target": 0.84, "change": ... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4CNCC4C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.6,
"target": 1.15,
"change": 1.75
},
"qed": {
"source": 0.59,
"target": 0.57,
"change": -0.02
},
"drd2": {
"source": 0.05,
"target": 0.46,
"change": 0.41
},
"bbbp": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"mutagenici... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:9751aed30dd69695 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> C#CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": -4.19, "target": -3.1, "change": 1.09}, "qed": {"source": 0.52, "target": 0.58, "change": 0.06}, "drd2": {"source": 0.46, "target": 0.92, "change": 0.46}, "bbbp": {"source": 0.12, "target": 0.39, "change": 0.27}, "muta... | bbbp+drd2+plogp | OCC(O)CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | C#CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | {
"plogp": {
"source": -4.19,
"target": -3.1,
"change": 1.09
},
"qed": {
"source": 0.52,
"target": 0.58,
"change": 0.06
},
"drd2": {
"source": 0.46,
"target": 0.92,
"change": 0.46
},
"bbbp": {
"source": 0.12,
"target": 0.39,
"change": 0.27
},
"mutagenici... | 0 | train | seen | C#CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1 | bbbp+drd2+plogp |
mumoinstruct:train:b3dd611cad2366e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.59, "target": 0.95, "change": 1.54}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.13, "target": 0.71, "change": 0.58}, "bbbp": {"source": 0.2, "target": 0.41, "change": 0.21}, "mutagen... | bbbp+drd2+plogp | CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.95,
"change": 1.54
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.13,
"target": 0.71,
"change": 0.58
},
"bbbp": {
"source": 0.2,
"target": 0.41,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:33626f9f6f8dc832 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl </SMILES> | {"source_smiles": "CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl", "properties": {"plogp": {"source": 0.58, "target": 1.9, "change": 1.32}, "qed": {"source": 0.47, "target": 0.42, "change": -0.05}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.27, "target": 0.67, "change": 0... | bbbp+drd2+plogp | CC(Oc1c[nH]c(=O)c(C(=O)Nc2cnn(CCO)c2)c1)c1c(Cl)ccc(F)c1Cl | CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl | {
"plogp": {
"source": 0.58,
"target": 1.9,
"change": 1.32
},
"qed": {
"source": 0.47,
"target": 0.42,
"change": -0.05
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.27,
"target": 0.67,
"change": 0.4
},
"mutagenicity... | 1 | train | seen | CC(Oc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl | bbbp+drd2+plogp |
mumoinstruct:train:522d2200a1241421 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penal... | <SMILES> CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1", "properties": {"plogp": {"source": 1.27, "target": 2.5, "change": 1.23}, "qed": {"source": 0.68, "target": 0.75, "change": 0.07}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}... | bbbp+drd2+plogp | NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | {
"plogp": {
"source": 1.27,
"target": 2.5,
"change": 1.23
},
"qed": {
"source": 0.68,
"target": 0.75,
"change": 0.07
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity... | 2 | train | seen | CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:7b2662403e682e48 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 0.9, "change": 1.71}, "qed": {"source": 0.52, "target": 0.52, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.33, "change": 0.33}, "bbbp": {"source": 0.28, "target": 0.52, "change": 0.... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 0.9,
"change": 1.71
},
"qed": {
"source": 0.52,
"target": 0.52,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.33,
"change": 0.33
},
"bbbp": {
"source": 0.28,
"target": 0.52,
"change": 0.24
},
"mutagenicity": {
... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccccc5)CC4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:a4e8a9446b4e1bfb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wat... | <SMILES> CCC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -19.13, "change": 9.34}, "qed": {"source": 0.3, "target": 0.25, "change": -0.05}, "drd2": {"source": 0.04, "target": 0.39, "change": 0.35}, "bbbp": {"source": 0... | bbbp+drd2+plogp | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CCC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.47,
"target": -19.13,
"change": 9.34
},
"qed": {
"source": 0.3,
"target": 0.25,
"change": -0.05
},
"drd2": {
"source": 0.04,
"target": 0.39,
"change": 0.35
},
"bbbp": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"mutagen... | 4 | train | seen | CCC(=N)NCCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:f7dc71b06f798f8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(-c2ccnc(Nc3cnc(CO)cn3)c2)ccc1OC1CCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 </SMILES> | {"source_smiles": "N#Cc1cc(-c2ccnc(Nc3cnc(CO)cn3)c2)ccc1OC1CCOCC1", "properties": {"plogp": {"source": 1.01, "target": 2.32, "change": 1.31}, "qed": {"source": 0.65, "target": 0.54, "change": -0.11}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.23, "target": 0.6, "change": 0.37}, "muta... | bbbp+drd2+plogp | N#Cc1cc(-c2ccnc(Nc3cnc(CO)cn3)c2)ccc1OC1CCOCC1 | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | {
"plogp": {
"source": 1.01,
"target": 2.32,
"change": 1.31
},
"qed": {
"source": 0.65,
"target": 0.54,
"change": -0.11
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.23,
"target": 0.6,
"change": 0.37
},
"mutagenicit... | 2 | train | seen | CN1CCC(c2ccnc(Nc3cc(-c4ccc(OC5CCOCC5)c(C#N)c4)ccn3)c2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:5b34185f367dd4ab | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficien... | <SMILES> COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(Cl)cc1)CC31CCN(Cc2nccs2)CC1 </SMILES> | {"source_smiles": "COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1", "properties": {"plogp": {"source": -0.2, "target": 1.34, "change": 1.54}, "qed": {"source": 0.55, "target": 0.36, "change": -0.19}, "drd2": {"source": 0.16, "target": 0.93, "change": 0.77}, "bbbp": {"source": 0.3, "target": 0.67, "chang... | bbbp+drd2+plogp | COc1ccc2c3c([nH]c2c1)C(CO)N(C(=O)C1CCOCC1)CC31CCN(Cc2nccs2)CC1 | COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(Cl)cc1)CC31CCN(Cc2nccs2)CC1 | {
"plogp": {
"source": -0.2,
"target": 1.34,
"change": 1.54
},
"qed": {
"source": 0.55,
"target": 0.36,
"change": -0.19
},
"drd2": {
"source": 0.16,
"target": 0.93,
"change": 0.77
},
"bbbp": {
"source": 0.3,
"target": 0.67,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(Cl)cc1)CC31CCN(Cc2nccs2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:3bf46c54c8512f81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
Your ... | <SMILES> CC(CNC(=O)N1CCCN(CC(F)F)CC1)c1ccsc1 </SMILES> | {"source_smiles": "CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1", "properties": {"plogp": {"source": -5.52, "target": -2.99, "change": 2.53}, "qed": {"source": 0.87, "target": 0.9, "change": 0.03}, "drd2": {"source": 0.01, "target": 0.49, "change": 0.48}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagenicit... | bbbp+drd2+plogp | CC(CNC(=O)N1CCC[NH+](C(C)C)CC1)c1ccsc1 | CC(CNC(=O)N1CCCN(CC(F)F)CC1)c1ccsc1 | {
"plogp": {
"source": -5.52,
"target": -2.99,
"change": 2.53
},
"qed": {
"source": 0.87,
"target": 0.9,
"change": 0.03
},
"drd2": {
"source": 0.01,
"target": 0.49,
"change": 0.48
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenici... | 1 | train | seen | CC(CNC(=O)N1CCCN(CC(F)F)CC1)c1ccsc1 | bbbp+drd2+plogp |
mumoinstruct:train:8b6482633bbed4dc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CCC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -0.72, "target": 1.26, "change": 1.98}, "qed": {"source": 0.89, "target": 0.85, "change": -0.04}, "drd2": {"source": 0.01, "target": 0.44, "change": 0.43}, "bbbp": {"source": 0.47, "target": 0.68, "change": 0.21}, "mut... | bbbp+drd2+plogp | CCC1C(N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.72,
"target": 1.26,
"change": 1.98
},
"qed": {
"source": 0.89,
"target": 0.85,
"change": -0.04
},
"drd2": {
"source": 0.01,
"target": 0.44,
"change": 0.43
},
"bbbp": {
"source": 0.47,
"target": 0.68,
"change": 0.21
},
"mutagenic... | 5 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:e8375d55ff99426e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1", "properties": {"plogp": {"source": 0.01, "target": 1.2, "change": 1.19}, "qed": {"source": 0.89, "target": 0.88, "change": -0.01}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.35, "target": 0.7, "change": 0.35}, "mutageni... | bbbp+drd2+plogp | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.2,
"change": 1.19
},
"qed": {
"source": 0.89,
"target": 0.88,
"change": -0.01
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.35,
"target": 0.7,
"change": 0.35
},
"mutagenicity... | 5 | train | seen | CC(C)(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:a2433267d699dd81 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.18, "target": 1.14, "change": 1.32}, "qed": {"source": 0.59, "target": 0.51, "change": -0.08}, "drd2": {"source": 0.06, "target": 0.35, "change": 0.29}, "bbbp": {"source": 0.38, "target": 0.69, "change... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.18,
"target": 1.14,
"change": 1.32
},
"qed": {
"source": 0.59,
"target": 0.51,
"change": -0.08
},
"drd2": {
"source": 0.06,
"target": 0.35,
"change": 0.29
},
"bbbp": {
"source": 0.38,
"target": 0.69,
"change": 0.31
},
"mutagenic... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:8715b1ecd8e8451b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC2CCCc3cccc1c32)N1CC[NH+](C2CC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 </SMILES> | {"source_smiles": "O=C(NC1CC2CCCc3cccc1c32)N1CC[NH+](C2CC2)CC1", "properties": {"plogp": {"source": -2.1, "target": 0.25, "change": 2.35}, "qed": {"source": 0.85, "target": 0.91, "change": 0.06}, "drd2": {"source": 0.07, "target": 0.82, "change": 0.75}, "bbbp": {"source": 0.74, "target": 0.99, "change": 0.25}, "mutagen... | bbbp+drd2+plogp | O=C(NC1CC2CCCc3cccc1c32)N1CC[NH+](C2CC2)CC1 | O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 | {
"plogp": {
"source": -2.1,
"target": 0.25,
"change": 2.35
},
"qed": {
"source": 0.85,
"target": 0.91,
"change": 0.06
},
"drd2": {
"source": 0.07,
"target": 0.82,
"change": 0.75
},
"bbbp": {
"source": 0.74,
"target": 0.99,
"change": 0.25
},
"mutagenicit... | 1 | train | seen | O=C(NC1CC2CCCc3cccc1c32)N1CCN(CC(F)F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:9c0242adc9e8f270 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pen... | <SMILES> CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 </SMILES> | {"source_smiles": "O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -1.68, "target": 0.04, "change": 1.72}, "qed": {"source": 0.63, "target": 0.78, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.55, "change": 0.53}, "bbbp": {"source": 0.58, "target": 0.97, "change": 0... | bbbp+drd2+plogp | O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | {
"plogp": {
"source": -1.68,
"target": 0.04,
"change": 1.72
},
"qed": {
"source": 0.63,
"target": 0.78,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.55,
"change": 0.53
},
"bbbp": {
"source": 0.58,
"target": 0.97,
"change": 0.39
},
"mutagenici... | 1 | train | seen | CN1CC=C(c2c(F)cc(N3CC(COc4ccon4)OC3=O)cc2F)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:74b6efdcfd77b0d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 </SMILES> | {"source_smiles": "NC(CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1", "properties": {"plogp": {"source": 0.17, "target": 1.77, "change": 1.6}, "qed": {"source": 0.54, "target": 0.5, "change": -0.04}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.5, "target": 0.93, "change": 0.43}, "muta... | bbbp+drd2+plogp | NC(CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1 | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | {
"plogp": {
"source": 0.17,
"target": 1.77,
"change": 1.6
},
"qed": {
"source": 0.54,
"target": 0.5,
"change": -0.04
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.5,
"target": 0.93,
"change": 0.43
},
"mutagenicity": {... | 2 | train | seen | c1ccc(C2CCc3cc(Oc4ncc(CN5C6CCC5CC6)s4)ccc3O2)cc1 | bbbp+drd2+plogp |
mumoinstruct:train:4eff7122d9145871 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)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)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.29, "target": 1.06, "change": 1.35}, "qed": {"source": 0.59, "target": 0.43, "change": -0.16}, "drd2": {"source": 0.07, "target": 0.43, "change": 0.36}, "bbbp": {"source": 0.46, "target": 0.7, "change"... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.29,
"target": 1.06,
"change": 1.35
},
"qed": {
"source": 0.59,
"target": 0.43,
"change": -0.16
},
"drd2": {
"source": 0.07,
"target": 0.43,
"change": 0.36
},
"bbbp": {
"source": 0.46,
"target": 0.7,
"change": 0.24
},
"mutagenici... | 1 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:dd76b6ff5a650c66 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.08, "target": 1.73, "change": 1.65}, "qed": {"source": 0.36, "target": 0.34, "change": -0.02}, "drd2": {"source": 0.27, "target": 0.51, "change": 0.24}, "bbbp": {"source": 0.55, "target": 0.79, "change":... | bbbp+drd2+plogp | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O | {
"plogp": {
"source": 0.08,
"target": 1.73,
"change": 1.65
},
"qed": {
"source": 0.36,
"target": 0.34,
"change": -0.02
},
"drd2": {
"source": 0.27,
"target": 0.51,
"change": 0.24
},
"bbbp": {
"source": 0.55,
"target": 0.79,
"change": 0.24
},
"mutagenici... | 5 | train | seen | CCCc1cc(F)cc(C=NNC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1O | bbbp+drd2+plogp |
mumoinstruct:train:38ddec278b7d8ee5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 </SMILES> | {"source_smiles": "O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1", "properties": {"plogp": {"source": -1.84, "target": 1.69, "change": 3.53}, "qed": {"source": 0.53, "target": 0.4, "change": -0.13}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.51, "target": 0.76, "change": 0.25},... | bbbp+drd2+plogp | O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCCOCC1 | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | {
"plogp": {
"source": -1.84,
"target": 1.69,
"change": 3.53
},
"qed": {
"source": 0.53,
"target": 0.4,
"change": -0.13
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"mutagenicit... | 4 | train | seen | CCN1CCC(N2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:61fa1021727d1902 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
... | <SMILES> CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.16, "change": 1.43}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutage... | bbbp+drd2+plogp | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.16,
"change": 1.43
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenici... | 4 | train | seen | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
mumoinstruct:train:7dd5cdf873784dd9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": 1.82, "change": 6.33}, "qed": {"source": 0.75, "target": 0.68, "change": -0.07}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.15, "target": 0.64, "change": 0.49}, "mu... | bbbp+drd2+plogp | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 1.82,
"change": 6.33
},
"qed": {
"source": 0.75,
"target": 0.68,
"change": -0.07
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.15,
"target": 0.64,
"change": 0.49
},
"mutagenic... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+drd2+plogp |
mumoinstruct:train:15f3c73080a33dda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP... | <SMILES> CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.45, "target": 2.33, "change": 1.88}, "qed": {"source": 0.56, "target": 0.35, "change": -0.21}, "drd2": {"source": 0.03, "target": 0.87, "change": 0.84}, "bbbp": {"source": 0.27, "target": 0.57, "change": 0.3}, "mutag... | bbbp+drd2+plogp | CC(Cc1ccc(OCS(=O)(=O)O)cc1)NCC(O)c1cccc(Cl)c1 | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.45,
"target": 2.33,
"change": 1.88
},
"qed": {
"source": 0.56,
"target": 0.35,
"change": -0.21
},
"drd2": {
"source": 0.03,
"target": 0.87,
"change": 0.84
},
"bbbp": {
"source": 0.27,
"target": 0.57,
"change": 0.3
},
"mutagenicit... | 2 | train | seen | CC(Cc1ccc(OCCN2CCN(c3cccc(Cl)c3)CC2)cc1)NCC(O)c1cccc(Cl)c1 | bbbp+drd2+plogp |
mumoinstruct:train:473fcab3fe70a5bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (penalized logP)
You... | <SMILES> CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 </SMILES> | {"source_smiles": "CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1", "properties": {"plogp": {"source": -0.51, "target": 1.67, "change": 2.18}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.71, "target": 0.97, "change": 0.26}, "mutagenic... | bbbp+drd2+plogp | CC1CN(CCC(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1 | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | {
"plogp": {
"source": -0.51,
"target": 1.67,
"change": 2.18
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.71,
"target": 0.97,
"change": 0.26
},
"mutagenici... | 5 | train | seen | CC1CN(CCc2ccccc2)CCC1(C)c1cccc(O)c1 | bbbp+drd2+plogp |
mumoinstruct:train:1ba04820106c8957 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffi... | <SMILES> CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1", "properties": {"plogp": {"source": -0.23, "target": 1.08, "change": 1.31}, "qed": {"source": 0.44, "target": 0.5, "change": 0.06}, "drd2": {"source": 0.15, "target": 0.67, "change": 0.52}, "bbbp": {"source": 0.66, "target": 0.96, "c... | bbbp+drd2+plogp | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.23,
"target": 1.08,
"change": 1.31
},
"qed": {
"source": 0.44,
"target": 0.5,
"change": 0.06
},
"drd2": {
"source": 0.15,
"target": 0.67,
"change": 0.52
},
"bbbp": {
"source": 0.66,
"target": 0.96,
"change": 0.3
},
"mutagenicity... | 2 | train | seen | CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1d371067d17d9e9b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (... | <SMILES> Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1", "properties": {"plogp": {"source": 0.14, "target": 1.21, "change": 1.07}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.3, "target": 0.99, "change": 0.69}, "bbbp": {"source": 0.68, "target": 0.89, "change": ... | bbbp+drd2+plogp | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1cnc(N2CCOCC2)cn1 | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | {
"plogp": {
"source": 0.14,
"target": 1.21,
"change": 1.07
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.3,
"target": 0.99,
"change": 0.69
},
"bbbp": {
"source": 0.68,
"target": 0.89,
"change": 0.21
},
"mutagenicity... | 4 | train | seen | Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 | bbbp+drd2+plogp |
mumoinstruct:train:11aaf4beb20a1c1a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient ... | <SMILES> O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 </SMILES> | {"source_smiles": "Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1", "properties": {"plogp": {"source": 3.29, "target": 4.34, "change": 1.05}, "qed": {"source": 0.3, "target": 0.22, "change": -0.08}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.24, "target": 0.72, "change"... | bbbp+drd2+plogp | Nc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1 | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | {
"plogp": {
"source": 3.29,
"target": 4.34,
"change": 1.05
},
"qed": {
"source": 0.3,
"target": 0.22,
"change": -0.08
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.24,
"target": 0.72,
"change": 0.48
},
"mutagenicit... | 0 | train | seen | O=C(c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1Nc1ccc(CN2CCC(F)(F)C2)cc1)C1CC1 | bbbp+drd2+plogp |
mumoinstruct:train:dc2aff710550e02e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-wate... | <SMILES> CC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.09, "change": 9.72}, "qed": {"source": 0.26, "target": 0.29, "change": 0.03}, "drd2": {"source": 0.04, "target": 0.86, "change": 0.82}, "bbbp": {"source": 0.... | bbbp+drd2+plogp | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | CC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.09,
"change": 9.72
},
"qed": {
"source": 0.26,
"target": 0.29,
"change": 0.03
},
"drd2": {
"source": 0.04,
"target": 0.86,
"change": 0.82
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagen... | 4 | train | seen | CC(=N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | bbbp+drd2+plogp |
mumoinstruct:train:8f69a247154e6fa3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (pe... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 </SMILES> | {"source_smiles": "CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O", "properties": {"plogp": {"source": -0.91, "target": 0.56, "change": 1.47}, "qed": {"source": 0.61, "target": 0.63, "change": 0.02}, "drd2": {"source": 0.0, "target": 0.46, "change": 0.46}, "bbbp": {"source": 0.51, "target": 0.86, "change": 0... | bbbp+drd2+plogp | CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CCC(CO)C3)n2)cc1S(C)(=O)=O | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | {
"plogp": {
"source": -0.91,
"target": 0.56,
"change": 1.47
},
"qed": {
"source": 0.61,
"target": 0.63,
"change": 0.02
},
"drd2": {
"source": 0,
"target": 0.46,
"change": 0.46
},
"bbbp": {
"source": 0.51,
"target": 0.86,
"change": 0.35
},
"mutagenicity"... | 4 | train | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CO)C4)n3)cc2C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:2d980217bbe5541d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coeffic... | <SMILES> CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 </SMILES> | {"source_smiles": "CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1", "properties": {"plogp": {"source": 1.81, "target": 3.39, "change": 1.58}, "qed": {"source": 0.33, "target": 0.37, "change": 0.04}, "drd2": {"source": 0.08, "target": 0.29, "change": 0.21}, "bbbp": {"source": 0.47, "target": 0.84, "ch... | bbbp+drd2+plogp | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(NC(=O)C2CCCN2)CC1 | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | {
"plogp": {
"source": 1.81,
"target": 3.39,
"change": 1.58
},
"qed": {
"source": 0.33,
"target": 0.37,
"change": 0.04
},
"drd2": {
"source": 0.08,
"target": 0.29,
"change": 0.21
},
"bbbp": {
"source": 0.47,
"target": 0.84,
"change": 0.37
},
"mutagenicit... | 0 | train | seen | CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(CCN(C)C)CC1 | bbbp+drd2+plogp |
mumoinstruct:train:1a3a37c5786d6e65 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase DRD2 inhibition and increase Penalized octanol-water partition coefficient (p... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.22, "target": 1.25, "change": 1.03}, "qed": {"source": 0.58, "target": 0.58, "change": 0.0}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.61, "change": 0.... | bbbp+drd2+plogp | CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.22,
"target": 1.25,
"change": 1.03
},
"qed": {
"source": 0.58,
"target": 0.58,
"change": 0
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.61,
"change": 0.25
},
"mutagenicity": {
... | 4 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+drd2+plogp |
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