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:3138d7c7fbe9651f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)NCc1cn(-c2ccccc2)nn1)C1CCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(NCc1cn(-c2ccccc2)nn1)NC(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)NCc1cn(-c2ccccc2)nn1)C1CCCC1", "properties": {"plogp": {"source": -1.94, "target": 0.62, "change": 2.56}, "qed": {"source": 0.69, "target": 0.8, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.97, "change": 0.3}, "mutagenicit... | bbbp+plogp+qed | C[NH+](CCNC(=O)NCc1cn(-c2ccccc2)nn1)C1CCCC1 | O=C(NCc1cn(-c2ccccc2)nn1)NC(=O)NC1CCCC1 | {
"plogp": {
"source": -1.94,
"target": 0.62,
"change": 2.56
},
"qed": {
"source": 0.69,
"target": 0.8,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.97,
"change": 0.3
},
"mutagenicity": {
... | 5 | train | seen | O=C(NCc1cn(-c2ccccc2)nn1)NC(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:46ab924afbf13c9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1", "properties": {"plogp": {"source": -2.75, "target": 1.18, "change": 3.93}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.37, "target": 0.97, "change": 0.6}, "mutagenicity... | bbbp+plogp+qed | C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 | O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1 | {
"plogp": {
"source": -2.75,
"target": 1.18,
"change": 3.93
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.37,
"target": 0.97,
"change": 0.6
},
"mutagenicity"... | 1 | train | seen | O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Br)o1 | bbbp+plogp+qed |
mumoinstruct:train:f762b8eac30d67c3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1", "properties": {"plogp": {"source": 1.06, "target": 2.59, "change": 1.53}, "qed": {"source": 0.11, "target": 0.34, "change": 0.23}, "drd2": {"source": 0.04, "target": 0.38, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.93, "change": ... | bbbp+plogp+qed | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c2c1 | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | {
"plogp": {
"source": 1.06,
"target": 2.59,
"change": 1.53
},
"qed": {
"source": 0.11,
"target": 0.34,
"change": 0.23
},
"drd2": {
"source": 0.04,
"target": 0.38,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.93,
"change": 0.37
},
"mutagenicit... | 1 | train | seen | COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:4603a7fcbe0d00f2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCCC([NH2+]C)C1CCOC2(CCSC2)C1 </SMILES> | {"source_smiles": "CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1", "properties": {"plogp": {"source": -5.71, "target": -3.41, "change": 2.3}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.94, "change": 0.35}, "mutagenicity": ... | bbbp+plogp+qed | CCC[NH2+]C(C[NH+](C)C)C1CCOC2(CCSC2)C1 | CCCC([NH2+]C)C1CCOC2(CCSC2)C1 | {
"plogp": {
"source": -5.71,
"target": -3.41,
"change": 2.3
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.94,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | CCCC([NH2+]C)C1CCOC2(CCSC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:6e6de5633013db80 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 </SMILES> | {"source_smiles": "CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1", "properties": {"plogp": {"source": -4.29, "target": -1.2, "change": 3.09}, "qed": {"source": 0.57, "target": 0.83, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.06, "target": 0.98, "change": 0.92}, "mutageni... | bbbp+plogp+qed | CN1C(=O)COC(C(=O)NCC(O)C[NH+](C)C)C1c1ccccc1 | C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 | {
"plogp": {
"source": -4.29,
"target": -1.2,
"change": 3.09
},
"qed": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.06,
"target": 0.98,
"change": 0.92
},
"mutagenicity": {
... | 4 | train | seen | C=CCNC(=O)C1OCC(=O)N(C)C1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:a67718d8a307f536 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 </SMILES> | {"source_smiles": "COC(=O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1", "properties": {"plogp": {"source": -1.57, "target": -0.16, "change": 1.41}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.36, "target": 0.57, "change": 0.21}, ... | bbbp+plogp+qed | COC(=O)C1CC(O)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | {
"plogp": {
"source": -1.57,
"target": -0.16,
"change": 1.41
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicity"... | 4 | train | seen | CN(C)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:226adf35717ae19e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC1CCCN(c2ncnc(NC3CCCC3)c2N)C1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1", "properties": {"plogp": {"source": -2.13, "target": 0.63, "change": 2.76}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.02, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.99, "change": 0.35}, "mutagenicity": ... | bbbp+plogp+qed | CC[NH+]1CCN(c2ncnc(NC3CCCC3)c2N)CC1 | CC1CCCN(c2ncnc(NC3CCCC3)c2N)C1 | {
"plogp": {
"source": -2.13,
"target": 0.63,
"change": 2.76
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.02,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.99,
"change": 0.35
},
"mutagenicity"... | 2 | train | seen | CC1CCCN(c2ncnc(NC3CCCC3)c2N)C1 | bbbp+plogp+qed |
mumoinstruct:train:8eebc500f3a1b499 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CCC(CNC(=O)C2Cc3[nH+]c[nH]c3CN2)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(NCC1CC=CCC1)C1Cc2[nH+]c[nH]c2CN1 </SMILES> | {"source_smiles": "O=C1CCC(CNC(=O)C2Cc3[nH+]c[nH]c3CN2)N1", "properties": {"plogp": {"source": -4.82, "target": -3.34, "change": 1.48}, "qed": {"source": 0.52, "target": 0.69, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.03, "change": 0.02}, "bbbp": {"source": 0.48, "target": 0.8, "change": 0.32}, "mutagenicit... | bbbp+plogp+qed | O=C1CCC(CNC(=O)C2Cc3[nH+]c[nH]c3CN2)N1 | O=C(NCC1CC=CCC1)C1Cc2[nH+]c[nH]c2CN1 | {
"plogp": {
"source": -4.82,
"target": -3.34,
"change": 1.48
},
"qed": {
"source": 0.52,
"target": 0.69,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.03,
"change": 0.02
},
"bbbp": {
"source": 0.48,
"target": 0.8,
"change": 0.32
},
"mutagenici... | 1 | train | seen | O=C(NCC1CC=CCC1)C1Cc2[nH+]c[nH]c2CN1 | bbbp+plogp+qed |
mumoinstruct:train:b8528bba4e282363 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(NS(=O)(=O)c1ccc(C(=O)[O-])cc1F)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COCC(NS(=O)(=O)c1ccc(Cl)cc1F)C(C)C </SMILES> | {"source_smiles": "COCC(NS(=O)(=O)c1ccc(C(=O)[O-])cc1F)C(C)C", "properties": {"plogp": {"source": -1.64, "target": 0.6, "change": 2.24}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.88, "change": 0.41}, "mutagenicity... | bbbp+plogp+qed | COCC(NS(=O)(=O)c1ccc(C(=O)[O-])cc1F)C(C)C | COCC(NS(=O)(=O)c1ccc(Cl)cc1F)C(C)C | {
"plogp": {
"source": -1.64,
"target": 0.6,
"change": 2.24
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.88,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | COCC(NS(=O)(=O)c1ccc(Cl)cc1F)C(C)C | bbbp+plogp+qed |
mumoinstruct:train:62eac89c7262fb13 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCCC1C1CCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1C1CCCC1 </SMILES> | {"source_smiles": "C[NH+]1CCCC1C1CCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12", "properties": {"plogp": {"source": -2.9, "target": 0.66, "change": 3.56}, "qed": {"source": 0.83, "target": 0.94, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.22, "target": 0.94, "change": 0.72}, "muta... | bbbp+plogp+qed | C[NH+]1CCCC1C1CCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12 | O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1C1CCCC1 | {
"plogp": {
"source": -2.9,
"target": 0.66,
"change": 3.56
},
"qed": {
"source": 0.83,
"target": 0.94,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.22,
"target": 0.94,
"change": 0.72
},
"mutagenicity"... | 0 | train | seen | O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1C1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:ca2a40418ceb154a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F </SMILES> | {"source_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F", "properties": {"plogp": {"source": 0.84, "target": 2.42, "change": 1.58}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.96, "change": 0.34}, "mut... | bbbp+plogp+qed | O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1F | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F | {
"plogp": {
"source": 0.84,
"target": 2.42,
"change": 1.58
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagenicity": {
... | 2 | train | seen | O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:da04ffa5d3633499 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC(C)(C)CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 </SMILES> | {"source_smiles": "CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1", "properties": {"plogp": {"source": -4.91, "target": -1.63, "change": 3.28}, "qed": {"source": 0.66, "target": 0.86, "change": 0.2}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.58, "target": 0.86, "change": 0.28}, "mutage... | bbbp+plogp+qed | CC1CCC[NH+]1CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 | CC(C)(C)CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 | {
"plogp": {
"source": -4.91,
"target": -1.63,
"change": 3.28
},
"qed": {
"source": 0.66,
"target": 0.86,
"change": 0.2
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.58,
"target": 0.86,
"change": 0.28
},
"mutagenic... | 0 | train | seen | CC(C)(C)CC(=O)NCC1CCC[NH+](Cc2cccs2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2c9df34e92f4adc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)no1 </SMILES> | {"source_smiles": "CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1", "properties": {"plogp": {"source": -2.06, "target": 0.98, "change": 3.04}, "qed": {"source": 0.72, "target": 0.93, "change": 0.21}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.5, "target": 0.97, "change": 0.47}, "mutagenici... | bbbp+plogp+qed | CC[NH+](CC)CCNC(=O)N1CCN(Cc2cc(C)on2)CC1 | Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)no1 | {
"plogp": {
"source": -2.06,
"target": 0.98,
"change": 3.04
},
"qed": {
"source": 0.72,
"target": 0.93,
"change": 0.21
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.5,
"target": 0.97,
"change": 0.47
},
"mutagenicity"... | 5 | train | seen | Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)no1 | bbbp+plogp+qed |
mumoinstruct:train:d1fee10599b2eedd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1cc(C)nc(NCc2ccc(Cl)cc2)n1 </SMILES> | {"source_smiles": "Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1", "properties": {"plogp": {"source": 1.07, "target": 2.3, "change": 1.23}, "qed": {"source": 0.72, "target": 0.9, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.0, "change": -0.03}, "bbbp": {"source": 0.64, "target": 0.98, "change": 0.34}, "mutagenicity": {"sourc... | bbbp+plogp+qed | Cc1cc(C)nc(NCc2ccc(O)c(O)c2)n1 | Cc1cc(C)nc(NCc2ccc(Cl)cc2)n1 | {
"plogp": {
"source": 1.07,
"target": 2.3,
"change": 1.23
},
"qed": {
"source": 0.72,
"target": 0.9,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0,
"change": -0.03
},
"bbbp": {
"source": 0.64,
"target": 0.98,
"change": 0.34
},
"mutagenicity": ... | 5 | train | seen | Cc1cc(C)nc(NCc2ccc(Cl)cc2)n1 | bbbp+plogp+qed |
mumoinstruct:train:6945988b655af4c6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1F </SMILES> | {"source_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C", "properties": {"plogp": {"source": 0.04, "target": 1.48, "change": 1.44}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.25, "target": 0.94, "change": 0.69}, "mutag... | bbbp+plogp+qed | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1ccoc1C | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1F | {
"plogp": {
"source": 0.04,
"target": 1.48,
"change": 1.44
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.25,
"target": 0.94,
"change": 0.69
},
"mutagenicity": {
... | 4 | train | seen | Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1F | bbbp+plogp+qed |
mumoinstruct:train:7d26f1b22f1bc2b8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> Cc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2C)cc1 </SMILES> | {"source_smiles": "Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1", "properties": {"plogp": {"source": -2.98, "target": 0.58, "change": 3.56}, "qed": {"source": 0.52, "target": 0.83, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.92, "change": 0.27}, "mutagenicity": {"so... | bbbp+plogp+qed | Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 | Cc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2C)cc1 | {
"plogp": {
"source": -2.98,
"target": 0.58,
"change": 3.56
},
"qed": {
"source": 0.52,
"target": 0.83,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.92,
"change": 0.27
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(CNC(=O)C(=O)Nc2cc(C)nn2C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:b9b124f4c1b91130 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(C[NH2+]CC[NH3+])CCCO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> CC(C)(C)CC[NH2+]CC1(C)CCCO1 </SMILES> | {"source_smiles": "CC1(C[NH2+]CC[NH3+])CCCO1", "properties": {"plogp": {"source": -5.88, "target": -2.27, "change": 3.61}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.93, "change": 0.38}, "mutagenicity": {"source": 0... | bbbp+plogp+qed | CC1(C[NH2+]CC[NH3+])CCCO1 | CC(C)(C)CC[NH2+]CC1(C)CCCO1 | {
"plogp": {
"source": -5.88,
"target": -2.27,
"change": 3.61
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.93,
"change": 0.38
},
"mutagenicity": {
... | 5 | train | seen | CC(C)(C)CC[NH2+]CC1(C)CCCO1 | bbbp+plogp+qed |
mumoinstruct:train:7ed6f15ab9be7bba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C(=O)N2CCC(C)C(O)C2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC1CCN(C(=O)C(=O)Nc2cccc(N3CCCC3)c2)CC1O </SMILES> | {"source_smiles": "Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C(=O)N2CCC(C)C(O)C2)c1", "properties": {"plogp": {"source": -1.45, "target": -0.45, "change": 1.0}, "qed": {"source": 0.68, "target": 0.8, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.9, "change": 0.3}, "mutag... | bbbp+plogp+qed | Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C(=O)N2CCC(C)C(O)C2)c1 | CC1CCN(C(=O)C(=O)Nc2cccc(N3CCCC3)c2)CC1O | {
"plogp": {
"source": -1.45,
"target": -0.45,
"change": 1
},
"qed": {
"source": 0.68,
"target": 0.8,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.9,
"change": 0.3
},
"mutagenicity": {
"sou... | 4 | train | seen | CC1CCN(C(=O)C(=O)Nc2cccc(N3CCCC3)c2)CC1O | bbbp+plogp+qed |
mumoinstruct:train:674f10b8fa86955c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1", "properties": {"plogp": {"source": 0.59, "target": 1.84, "change": 1.25}, "qed": {"source": 0.71, "target": 0.88, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.6, "target": 0.84, "change": 0.24}, "mutag... | bbbp+plogp+qed | O=C(Nc1ccc2c[nH]nc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | {
"plogp": {
"source": 0.59,
"target": 1.84,
"change": 1.25
},
"qed": {
"source": 0.71,
"target": 0.88,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.6,
"target": 0.84,
"change": 0.24
},
"mutagenicity": {
... | 0 | train | seen | O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:43f7bb7201085b8a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 </SMILES> | {"source_smiles": "O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1", "properties": {"plogp": {"source": 0.06, "target": 1.61, "change": 1.55}, "qed": {"source": 0.76, "target": 0.89, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.76, "change": 0.29}, "mutage... | bbbp+plogp+qed | O=C1Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)cc2N1 | CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | {
"plogp": {
"source": 0.06,
"target": 1.61,
"change": 1.55
},
"qed": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.76,
"change": 0.29
},
"mutagenicity": {
... | 5 | train | seen | CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | bbbp+plogp+qed |
mumoinstruct:train:adc8ddbe6c51492b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.64, "change": 1.06}, "qed": {"source": 0.55, "target": 0.75, "change": 0.2}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.94, "ch... | bbbp+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.58,
"target": 1.64,
"change": 1.06
},
"qed": {
"source": 0.55,
"target": 0.75,
"change": 0.2
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.94,
"change": 0.23
},
"mutagenicity": ... | 5 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d8b98fc1fe18679a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(c1ccccc1)N1CC(C(=O)NCCCN2CC[NH+](C)CC2)CC1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 </SMILES> | {"source_smiles": "CC(c1ccccc1)N1CC(C(=O)NCCCN2CC[NH+](C)CC2)CC1=O", "properties": {"plogp": {"source": -2.54, "target": 0.66, "change": 3.2}, "qed": {"source": 0.66, "target": 0.82, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.23, "target": 0.98, "change": 0.75}, "mut... | bbbp+plogp+qed | CC(c1ccccc1)N1CC(C(=O)NCCCN2CC[NH+](C)CC2)CC1=O | CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 | {
"plogp": {
"source": -2.54,
"target": 0.66,
"change": 3.2
},
"qed": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.23,
"target": 0.98,
"change": 0.75
},
"mutagenicity"... | 1 | train | seen | CCCCNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:d634d49c9d76a0a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(NCCO)=CC2=NCCn3cnc1c32 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> O=C1C(NCCc2ccccc2)=CC2=NCCn3cnc1c32 </SMILES> | {"source_smiles": "O=C1C(NCCO)=CC2=NCCn3cnc1c32", "properties": {"plogp": {"source": -2.57, "target": -0.35, "change": 2.22}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.47, "target": 0.9, "change": 0.43}, "mutagenicity": {"source":... | bbbp+plogp+qed | O=C1C(NCCO)=CC2=NCCn3cnc1c32 | O=C1C(NCCc2ccccc2)=CC2=NCCn3cnc1c32 | {
"plogp": {
"source": -2.57,
"target": -0.35,
"change": 2.22
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.47,
"target": 0.9,
"change": 0.43
},
"mutagenicity": {
... | 1 | train | seen | O=C1C(NCCc2ccccc2)=CC2=NCCn3cnc1c32 | bbbp+plogp+qed |
mumoinstruct:train:cd9a585ca99ee421 | 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(N3CCNC(CO)C3)cc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21", "properties": {"plogp": {"source": -1.16, "target": 0.51, "change": 1.67}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.12, "target": 0.36, "change": 0.24}, "muta... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(CO)C3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 | {
"plogp": {
"source": -1.16,
"target": 0.51,
"change": 1.67
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.12,
"target": 0.36,
"change": 0.24
},
"mutagenicity... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(O)CC3)cc21 | bbbp+plogp+qed |
mumoinstruct:train:111707ea15939a07 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.54, "change": 1.71}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.06, "change": 0.04}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | bbbp+plogp+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.54,
"change": 1.71
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.06,
"change": 0.04
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 4 | train | seen | O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:e9e779bebdcd4048 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 </SMILES> | {"source_smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO", "properties": {"plogp": {"source": 1.1, "target": 2.3, "change": 1.2}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.36, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.89, "change": 0.3}, "mutageni... | bbbp+plogp+qed | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | {
"plogp": {
"source": 1.1,
"target": 2.3,
"change": 1.2
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.36,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.89,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | bbbp+plogp+qed |
mumoinstruct:train:674f17fd43923b69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCC(O)c1cccc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> NCC(O)c1cccc(-c2ccccc2)c1 </SMILES> | {"source_smiles": "NCC(O)c1cccc(O)c1", "properties": {"plogp": {"source": -0.6, "target": 1.2, "change": 1.8}, "qed": {"source": 0.58, "target": 0.82, "change": 0.24}, "drd2": {"source": 0.27, "target": 0.0, "change": -0.27}, "bbbp": {"source": 0.13, "target": 0.71, "change": 0.58}, "mutagenicity": {"source": 0.12, "ta... | bbbp+plogp+qed | NCC(O)c1cccc(O)c1 | NCC(O)c1cccc(-c2ccccc2)c1 | {
"plogp": {
"source": -0.6,
"target": 1.2,
"change": 1.8
},
"qed": {
"source": 0.58,
"target": 0.82,
"change": 0.24
},
"drd2": {
"source": 0.27,
"target": 0,
"change": -0.27
},
"bbbp": {
"source": 0.13,
"target": 0.71,
"change": 0.58
},
"mutagenicity": ... | 4 | train | seen | NCC(O)c1cccc(-c2ccccc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:ddcbf0701c619134 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1 </SMILES> | {"source_smiles": "COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C", "properties": {"plogp": {"source": -0.24, "target": 1.96, "change": 2.2}, "qed": {"source": 0.66, "target": 0.85, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.37, "target": 0.87, "change": 0.5}, "mutage... | bbbp+plogp+qed | COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1C[NH+](C)C | COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1 | {
"plogp": {
"source": -0.24,
"target": 1.96,
"change": 2.2
},
"qed": {
"source": 0.66,
"target": 0.85,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.37,
"target": 0.87,
"change": 0.5
},
"mutagenicity": {
... | 5 | train | seen | COc1cc(Cl)c(C)cc1NC(=O)C(=O)NCc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:ec1e30730fda2912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 </SMILES> | {"source_smiles": "CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1", "properties": {"plogp": {"source": 0.21, "target": 1.42, "change": 1.21}, "qed": {"source": 0.38, "target": 0.72, "change": 0.34}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.61, "target": 0... | bbbp+plogp+qed | CCCS(=O)(=O)N1CCN(S(=O)(=O)NCCOc2ccc3c(c2)C(C2(c4ccc(Cl)cc4)CCC2)NCC3)CC1 | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | {
"plogp": {
"source": 0.21,
"target": 1.42,
"change": 1.21
},
"qed": {
"source": 0.38,
"target": 0.72,
"change": 0.34
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.61,
"target": 0.9,
"change": 0.29
},
"mutagenicity... | 4 | train | seen | CC(=O)NCCOc1ccc2c(c1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2 | bbbp+plogp+qed |
mumoinstruct:train:8b778fa8edf72a17 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]CC(O)C1CCOC2(CCOC2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> CCC(CC)C(O)C1CCOC2(CCOC2)C1 </SMILES> | {"source_smiles": "[NH3+]CC(O)C1CCOC2(CCOC2)C1", "properties": {"plogp": {"source": -4.81, "target": -1.71, "change": 3.1}, "qed": {"source": 0.61, "target": 0.82, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.67, "target": 0.99, "change": 0.32}, "mutagenicity": {"source":... | bbbp+plogp+qed | [NH3+]CC(O)C1CCOC2(CCOC2)C1 | CCC(CC)C(O)C1CCOC2(CCOC2)C1 | {
"plogp": {
"source": -4.81,
"target": -1.71,
"change": 3.1
},
"qed": {
"source": 0.61,
"target": 0.82,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.67,
"target": 0.99,
"change": 0.32
},
"mutagenicity": {
... | 2 | train | seen | CCC(CC)C(O)C1CCOC2(CCOC2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2e9f793cdf265607 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 </SMILES> | {"source_smiles": "OCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1", "properties": {"plogp": {"source": 0.4, "target": 1.89, "change": 1.49}, "qed": {"source": 0.36, "target": 0.49, "change": 0.13}, "drd2": {"source": 0.31, "target": 0.02, "change": -0.29}, "bbbp": {"source": 0.58, "target": 0.83, "change":... | bbbp+plogp+qed | OCC(O)CN1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 | CC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 | {
"plogp": {
"source": 0.4,
"target": 1.89,
"change": 1.49
},
"qed": {
"source": 0.36,
"target": 0.49,
"change": 0.13
},
"drd2": {
"source": 0.31,
"target": 0.02,
"change": -0.29
},
"bbbp": {
"source": 0.58,
"target": 0.83,
"change": 0.25
},
"mutagenicit... | 5 | train | seen | CC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:d8bdbb886c54ce62 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(=O)NCC1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1", "properties": {"plogp": {"source": -1.36, "target": -0.23, "change": 1.13}, "qed": {"source": 0.75, "target": 0.92, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.94, "change": 0.39}, "mut... | bbbp+plogp+qed | CC(=O)NCC1CC(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)=NO1 | CC(=O)NCC1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.36,
"target": -0.23,
"change": 1.13
},
"qed": {
"source": 0.75,
"target": 0.92,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicity": {
... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(C3=CCOCC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:c8a44cba58f7625e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O", "properties": {"plogp": {"source": 0.72, "target": 1.8, "change": 1.08}, "qed": {"source": 0.74, "target": 0.89, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.34, "target": 0.85, "change": 0.51}, "mutagenici... | bbbp+plogp+qed | CC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O | CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | {
"plogp": {
"source": 0.72,
"target": 1.8,
"change": 1.08
},
"qed": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.34,
"target": 0.85,
"change": 0.51
},
"mutagenicity": {
... | 4 | train | seen | CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:52c37ee9bf916d5e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O </SMILES> | {"source_smiles": "CN1CCC(O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C", "properties": {"plogp": {"source": -1.37, "target": 0.23, "change": 1.6}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutag... | bbbp+plogp+qed | CN1CCC(O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | {
"plogp": {
"source": -1.37,
"target": 0.23,
"change": 1.6
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity": {... | 4 | train | seen | Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O | bbbp+plogp+qed |
mumoinstruct:train:4ae27c20e5d5f57a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl </SMILES> | {"source_smiles": "CN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl", "properties": {"plogp": {"source": -1.57, "target": -0.52, "change": 1.05}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.1, "target": 0.31, "change": 0.21}, "mutage... | bbbp+plogp+qed | CN(CCO)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | CCCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | {
"plogp": {
"source": -1.57,
"target": -0.52,
"change": 1.05
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.1,
"target": 0.31,
"change": 0.21
},
"mutagenicity": {
... | 1 | train | seen | CCCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl | bbbp+plogp+qed |
mumoinstruct:train:51b967aadca52228 | 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 Penalized octanol-water partition coefficient (pen... | <SMILES> Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.47, "target": -26.84, "change": 1.63}, "qed": {"source": 0.3, "target": 0.75, "change": 0.45}, "drd2": {"source": 0.04, "target": 0.96, "change": 0.92}, "bbbp": {"source": 0.... | bbbp+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.47,
"target": -26.84,
"change": 1.63
},
"qed": {
"source": 0.3,
"target": 0.75,
"change": 0.45
},
"drd2": {
"source": 0.04,
"target": 0.96,
"change": 0.92
},
"bbbp": {
"source": 0.64,
"target": 0.94,
"change": 0.3
},
"mutagenic... | 1 | train | seen | Oc1ccc2c3c1OC1C(c4ccc[nH]4)=CCC4(O)C(C2)N(CC2CC2)CCC314 | bbbp+plogp+qed |
mumoinstruct:train:2c0f2eb49f586282 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCN(CC(C)CNC(=O)C2SCCc3sccc32)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CC(CNC(=O)C1SCCc2sccc21)Cn1cccn1 </SMILES> | {"source_smiles": "CC[NH+]1CCN(CC(C)CNC(=O)C2SCCc3sccc32)CC1", "properties": {"plogp": {"source": -2.86, "target": -0.5, "change": 2.36}, "qed": {"source": 0.79, "target": 0.92, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.62, "target": 0.91, "change": 0.29}, "mutagen... | bbbp+plogp+qed | CC[NH+]1CCN(CC(C)CNC(=O)C2SCCc3sccc32)CC1 | CC(CNC(=O)C1SCCc2sccc21)Cn1cccn1 | {
"plogp": {
"source": -2.86,
"target": -0.5,
"change": 2.36
},
"qed": {
"source": 0.79,
"target": 0.92,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.62,
"target": 0.91,
"change": 0.29
},
"mutagenic... | 4 | train | seen | CC(CNC(=O)C1SCCc2sccc21)Cn1cccn1 | bbbp+plogp+qed |
mumoinstruct:train:83931be36681903d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1", "properties": {"plogp": {"source": 0.52, "target": 1.78, "change": 1.26}, "qed": {"source": 0.43, "target": 0.55, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.4, "change": 0.39}, "bbbp": {"source": 0.44, "target": 0.96,... | bbbp+plogp+qed | O=C(c1ncc[nH]1)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | {
"plogp": {
"source": 0.52,
"target": 1.78,
"change": 1.26
},
"qed": {
"source": 0.43,
"target": 0.55,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.4,
"change": 0.39
},
"bbbp": {
"source": 0.44,
"target": 0.96,
"change": 0.52
},
"mutagenicity... | 5 | train | seen | CCN(CC)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:58783e52c11bcb46 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 </SMILES> | {"source_smiles": "N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1", "properties": {"plogp": {"source": -0.02, "target": 1.52, "change": 1.54}, "qed": {"source": 0.33, "target": 0.44, "change": 0.11}, "drd2": {"source": 0.16, "target": 0.46, "change": 0.3}, "bbbp": {"source": 0.58, "target": 0.79... | bbbp+plogp+qed | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(C3CC(CO)(CO)C3)CC2)c1 | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | {
"plogp": {
"source": -0.02,
"target": 1.52,
"change": 1.54
},
"qed": {
"source": 0.33,
"target": 0.44,
"change": 0.11
},
"drd2": {
"source": 0.16,
"target": 0.46,
"change": 0.3
},
"bbbp": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(C2CCN(CCC(F)(F)F)CC2)c1 | bbbp+plogp+qed |
mumoinstruct:train:2b1d7f9e6c5ce7ae | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc2c1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> Cn1ncc2c1CCCC2NC(=O)NCC1(c2ccccc2F)CC1 </SMILES> | {"source_smiles": "Cn1ncc2c1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C", "properties": {"plogp": {"source": -1.56, "target": 0.52, "change": 2.08}, "qed": {"source": 0.76, "target": 0.9, "change": 0.14}, "drd2": {"source": 0.02, "target": 0.01, "change": -0.01}, "bbbp": {"source": 0.74, "target": 0.98, "change": 0.24}, "mutagenic... | bbbp+plogp+qed | Cn1ncc2c1CCCC2NC(=O)NCc1ccccc1C[NH+](C)C | Cn1ncc2c1CCCC2NC(=O)NCC1(c2ccccc2F)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.52,
"change": 2.08
},
"qed": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"drd2": {
"source": 0.02,
"target": 0.01,
"change": -0.01
},
"bbbp": {
"source": 0.74,
"target": 0.98,
"change": 0.24
},
"mutagenici... | 2 | train | seen | Cn1ncc2c1CCCC2NC(=O)NCC1(c2ccccc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:c2e35837472ff0e5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)[O-])CCCC2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)[O-])CCCC2", "properties": {"plogp": {"source": -1.8, "target": -0.24, "change": 1.56}, "qed": {"source": 0.63, "target": 0.74, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.42, "target": 0.93, "change": 0.51}... | bbbp+plogp+qed | O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1sc2c(c1C(=O)[O-])CCCC2 | O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1cccc(Cl)c1 | {
"plogp": {
"source": -1.8,
"target": -0.24,
"change": 1.56
},
"qed": {
"source": 0.63,
"target": 0.74,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.42,
"target": 0.93,
"change": 0.51
},
"mutagenicity": {
... | 1 | train | seen | O=C(C[NH+]1CCCC1c1nc2ccccc2s1)Nc1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:b7d24570ce2381ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OCC1CCN(c2ccc(O)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> OCC1CCN(c2ccc(Oc3ccccc3)cc2)C1 </SMILES> | {"source_smiles": "OCC1CCN(c2ccc(O)cc2)C1", "properties": {"plogp": {"source": 0.15, "target": 1.8, "change": 1.65}, "qed": {"source": 0.74, "target": 0.92, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.02, "change": 0.02}, "bbbp": {"source": 0.56, "target": 0.94, "change": 0.38}, "mutagenicity": {"source": 0.59... | bbbp+plogp+qed | OCC1CCN(c2ccc(O)cc2)C1 | OCC1CCN(c2ccc(Oc3ccccc3)cc2)C1 | {
"plogp": {
"source": 0.15,
"target": 1.8,
"change": 1.65
},
"qed": {
"source": 0.74,
"target": 0.92,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.02,
"change": 0.02
},
"bbbp": {
"source": 0.56,
"target": 0.94,
"change": 0.38
},
"mutagenicity": ... | 1 | train | seen | OCC1CCN(c2ccc(Oc3ccccc3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:616004a3b17ca2a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+](C)CC1CCN(Cc2cc(=O)n3nccc3[nH]2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(C)(C)C1CCN(Cc2cc(=O)n3nccc3[nH]2)C1 </SMILES> | {"source_smiles": "CC[NH+](C)CC1CCN(Cc2cc(=O)n3nccc3[nH]2)C1", "properties": {"plogp": {"source": -3.8, "target": -0.55, "change": 3.25}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.49, "target": 0.96, "change": 0.47}, "mutagenic... | bbbp+plogp+qed | CC[NH+](C)CC1CCN(Cc2cc(=O)n3nccc3[nH]2)C1 | CCC(C)(C)C1CCN(Cc2cc(=O)n3nccc3[nH]2)C1 | {
"plogp": {
"source": -3.8,
"target": -0.55,
"change": 3.25
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"mutagenicity"... | 0 | train | seen | CCC(C)(C)C1CCN(Cc2cc(=O)n3nccc3[nH]2)C1 | bbbp+plogp+qed |
mumoinstruct:train:9427e9ef135f50b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cn1cnc2cccnc2c1=O)C1NCCC1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)C1NCCC1O </SMILES> | {"source_smiles": "O=C(Cn1cnc2cccnc2c1=O)C1NCCC1O", "properties": {"plogp": {"source": -2.71, "target": -1.68, "change": 1.03}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.92, "change": 0.41}, "mutagenicity": {"sour... | bbbp+plogp+qed | O=C(Cn1cnc2cccnc2c1=O)C1NCCC1O | O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)C1NCCC1O | {
"plogp": {
"source": -2.71,
"target": -1.68,
"change": 1.03
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.92,
"change": 0.41
},
"mutagenicity": {
... | 4 | train | seen | O=C(Cn1cnc2cccc(C(F)(F)F)c2c1=O)C1NCCC1O | bbbp+plogp+qed |
mumoinstruct:train:533510901b040d49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH2+]CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 </SMILES> | {"source_smiles": "CC[NH2+]CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1", "properties": {"plogp": {"source": -1.26, "target": 1.24, "change": 2.5}, "qed": {"source": 0.47, "target": 0.85, "change": 0.38}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.66, "target": 0.97, "change": 0.31}, "mutagenicity... | bbbp+plogp+qed | CC[NH2+]CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | {
"plogp": {
"source": -1.26,
"target": 1.24,
"change": 2.5
},
"qed": {
"source": 0.47,
"target": 0.85,
"change": 0.38
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.66,
"target": 0.97,
"change": 0.31
},
"mutagenicity": {
... | 1 | train | seen | CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:6501460347133a9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -28.09, "change": 2.69}, "qed": {"source": 0.33, "target": 0.55, "change": 0.22}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.55, "target": 0.98, "chang... | bbbp+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -28.09,
"change": 2.69
},
"qed": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutageni... | 4 | train | seen | CN1CCC23c4c5ccc(N)c4OC2C(O)C=CC3C1C5 | bbbp+plogp+qed |
mumoinstruct:train:95a928a136f039e0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C(=O)[O-])[NH+](C)CC1CCCN1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> CC(C(=O)[O-])[NH+](C)CC1CCCN1c1ccccc1 </SMILES> | {"source_smiles": "CC(C(=O)[O-])[NH+](C)CC1CCCN1C", "properties": {"plogp": {"source": -5.63, "target": -3.55, "change": 2.08}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.24, "target": 0.52, "change": 0.28}, "mutagenicity": {"so... | bbbp+plogp+qed | CC(C(=O)[O-])[NH+](C)CC1CCCN1C | CC(C(=O)[O-])[NH+](C)CC1CCCN1c1ccccc1 | {
"plogp": {
"source": -5.63,
"target": -3.55,
"change": 2.08
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.24,
"target": 0.52,
"change": 0.28
},
"mutagenicity... | 4 | train | seen | CC(C(=O)[O-])[NH+](C)CC1CCCN1c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:53d8958c5a2e75c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1nc[nH]n1)c1ccc2[nH]cnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CCc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1 </SMILES> | {"source_smiles": "O=C(Nc1nc[nH]n1)c1ccc2[nH]cnc2c1", "properties": {"plogp": {"source": -0.79, "target": 2.2, "change": 2.99}, "qed": {"source": 0.61, "target": 0.76, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.4, "target": 0.86, "change": 0.46}, "mutagenicity": {"sourc... | bbbp+plogp+qed | O=C(Nc1nc[nH]n1)c1ccc2[nH]cnc2c1 | CCc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1 | {
"plogp": {
"source": -0.79,
"target": 2.2,
"change": 2.99
},
"qed": {
"source": 0.61,
"target": 0.76,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.4,
"target": 0.86,
"change": 0.46
},
"mutagenicity": {
... | 0 | train | seen | CCc1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:91a9313dae2f4a8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 </SMILES> | {"source_smiles": "Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21", "properties": {"plogp": {"source": 0.19, "target": 1.21, "change": 1.02}, "qed": {"source": 0.31, "target": 0.5, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.42, "target": 0.82,... | bbbp+plogp+qed | Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 | Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 | {
"plogp": {
"source": 0.19,
"target": 1.21,
"change": 1.02
},
"qed": {
"source": 0.31,
"target": 0.5,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.42,
"target": 0.82,
"change": 0.4
},
"mutagenicity": ... | 2 | train | seen | Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 | bbbp+plogp+qed |
mumoinstruct:train:860c7ab29fa715b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N1CCC([NH2+]CC(c2ccc(C)cc2)[NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCC(=O)N1CCC([NH2+]CC(C)c2ccc(C)cc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N1CCC([NH2+]CC(c2ccc(C)cc2)[NH+](C)C)CC1", "properties": {"plogp": {"source": -2.94, "target": -0.68, "change": 2.26}, "qed": {"source": 0.77, "target": 0.88, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.62, "target": 0.9, "change": 0.28}, "mut... | bbbp+plogp+qed | CCC(=O)N1CCC([NH2+]CC(c2ccc(C)cc2)[NH+](C)C)CC1 | CCC(=O)N1CCC([NH2+]CC(C)c2ccc(C)cc2)CC1 | {
"plogp": {
"source": -2.94,
"target": -0.68,
"change": 2.26
},
"qed": {
"source": 0.77,
"target": 0.88,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.62,
"target": 0.9,
"change": 0.28
},
"mutagenicity"... | 1 | train | seen | CCC(=O)N1CCC([NH2+]CC(C)c2ccc(C)cc2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b03f6ae080d0a372 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)[NH+](C)Cc1cnc(N)s1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> CC(c1ccccc1)[NH+](C)Cc1cnc(N)s1 </SMILES> | {"source_smiles": "CC(C)[NH+](C)Cc1cnc(N)s1", "properties": {"plogp": {"source": -3.44, "target": -1.8, "change": 1.64}, "qed": {"source": 0.71, "target": 0.86, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.58, "target": 0.84, "change": 0.26}, "mutagenicity": {"source": ... | bbbp+plogp+qed | CC(C)[NH+](C)Cc1cnc(N)s1 | CC(c1ccccc1)[NH+](C)Cc1cnc(N)s1 | {
"plogp": {
"source": -3.44,
"target": -1.8,
"change": 1.64
},
"qed": {
"source": 0.71,
"target": 0.86,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.58,
"target": 0.84,
"change": 0.26
},
"mutagenicity"... | 4 | train | seen | CC(c1ccccc1)[NH+](C)Cc1cnc(N)s1 | bbbp+plogp+qed |
mumoinstruct:train:ba5fb2637c014f88 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(C(=O)[O-])CCCC1CCOc1ccc(CO)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC(C)c1ccc(OCCC2CCCC2([NH3+])C(=O)[O-])cc1 </SMILES> | {"source_smiles": "[NH3+]C1(C(=O)[O-])CCCC1CCOc1ccc(CO)cc1", "properties": {"plogp": {"source": -2.92, "target": -1.71, "change": 1.21}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.24, "target": 0.5, "change": 0.26}, "mutagenicity"... | bbbp+plogp+qed | [NH3+]C1(C(=O)[O-])CCCC1CCOc1ccc(CO)cc1 | CC(C)c1ccc(OCCC2CCCC2([NH3+])C(=O)[O-])cc1 | {
"plogp": {
"source": -2.92,
"target": -1.71,
"change": 1.21
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.24,
"target": 0.5,
"change": 0.26
},
"mutagenicity": {
... | 5 | train | seen | CC(C)c1ccc(OCCC2CCCC2([NH3+])C(=O)[O-])cc1 | bbbp+plogp+qed |
mumoinstruct:train:65af8844ea08abe5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 </SMILES> | {"source_smiles": "Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1", "properties": {"plogp": {"source": -19.96, "target": -0.24, "change": 19.72}, "qed": {"source": 0.72, "target": 0.87, "change": 0.15}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.31, "target": 0.52, "change": 0.21}, "m... | bbbp+plogp+qed | Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)cc1 | CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 | {
"plogp": {
"source": -19.96,
"target": -0.24,
"change": 19.72
},
"qed": {
"source": 0.72,
"target": 0.87,
"change": 0.15
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.31,
"target": 0.52,
"change": 0.21
},
"mutagenicity": {... | 1 | train | seen | CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 | bbbp+plogp+qed |
mumoinstruct:train:150cd9a87e635648 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccc(-n2cncn2)nc1)c1cc[nH]n1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 </SMILES> | {"source_smiles": "O=C(NCc1ccc(-n2cncn2)nc1)c1cc[nH]n1", "properties": {"plogp": {"source": -0.97, "target": 0.09, "change": 1.06}, "qed": {"source": 0.71, "target": 0.87, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.54, "target": 0.81, "change": 0.27}, "mutagenicity": {"... | bbbp+plogp+qed | O=C(NCc1ccc(-n2cncn2)nc1)c1cc[nH]n1 | CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 | {
"plogp": {
"source": -0.97,
"target": 0.09,
"change": 1.06
},
"qed": {
"source": 0.71,
"target": 0.87,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.54,
"target": 0.81,
"change": 0.27
},
"mutagenicity": {
... | 4 | train | seen | CC(C)C(=O)NCc1ccc(-n2cncn2)nc1 | bbbp+plogp+qed |
mumoinstruct:train:cf68584f41faa53b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(C(CC(=O)Nc2ccc(C)c(F)c2)NC(C)=O)cc1 </SMILES> | {"source_smiles": "COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1", "properties": {"plogp": {"source": 0.42, "target": 1.67, "change": 1.25}, "qed": {"source": 0.53, "target": 0.84, "change": 0.31}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.5, "target": 0.85, "change": 0.35}, "mu... | bbbp+plogp+qed | COc1ccc(C(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)NC(C)=O)cc1 | COc1ccc(C(CC(=O)Nc2ccc(C)c(F)c2)NC(C)=O)cc1 | {
"plogp": {
"source": 0.42,
"target": 1.67,
"change": 1.25
},
"qed": {
"source": 0.53,
"target": 0.84,
"change": 0.31
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.5,
"target": 0.85,
"change": 0.35
},
"mutagenicity": {
... | 2 | train | seen | COc1ccc(C(CC(=O)Nc2ccc(C)c(F)c2)NC(C)=O)cc1 | bbbp+plogp+qed |
mumoinstruct:train:c6419c84caf8e11b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 </SMILES> | {"source_smiles": "CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1", "properties": {"plogp": {"source": -3.45, "target": 1.13, "change": 4.58}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.64, "target": 0.89, "change": 0.25}, "mutage... | bbbp+plogp+qed | CC1CNCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | {
"plogp": {
"source": -3.45,
"target": 1.13,
"change": 4.58
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.64,
"target": 0.89,
"change": 0.25
},
"mutagenicity": {
... | 2 | train | seen | CC1CCCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:666752ea81507a8e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(NC(=O)C1CCC[NH+](C)C1)c1ccc(NC(=O)NC2CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CC(NC(=O)C1CCCC1)c1ccc(NC(=O)NC2CC2)cc1 </SMILES> | {"source_smiles": "CC(NC(=O)C1CCC[NH+](C)C1)c1ccc(NC(=O)NC2CC2)cc1", "properties": {"plogp": {"source": -1.8, "target": 1.69, "change": 3.49}, "qed": {"source": 0.64, "target": 0.78, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.9, "change": 0.38}, "mutagen... | bbbp+plogp+qed | CC(NC(=O)C1CCC[NH+](C)C1)c1ccc(NC(=O)NC2CC2)cc1 | CC(NC(=O)C1CCCC1)c1ccc(NC(=O)NC2CC2)cc1 | {
"plogp": {
"source": -1.8,
"target": 1.69,
"change": 3.49
},
"qed": {
"source": 0.64,
"target": 0.78,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.9,
"change": 0.38
},
"mutagenicity": {
... | 4 | train | seen | CC(NC(=O)C1CCCC1)c1ccc(NC(=O)NC2CC2)cc1 | bbbp+plogp+qed |
mumoinstruct:train:db3b5d1a8aedd9e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C[NH+]2CCCC2CN1C(=O)NC1CCCN(Cc2ccccc2)C1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC1CCN(C(=O)NC2CCCN(Cc3ccccc3)C2=O)CC1 </SMILES> | {"source_smiles": "CC1C[NH+]2CCCC2CN1C(=O)NC1CCCN(Cc2ccccc2)C1=O", "properties": {"plogp": {"source": -2.78, "target": 0.93, "change": 3.71}, "qed": {"source": 0.82, "target": 0.93, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.55, "target": 0.98, "change": 0.43}, "mutagen... | bbbp+plogp+qed | CC1C[NH+]2CCCC2CN1C(=O)NC1CCCN(Cc2ccccc2)C1=O | CC1CCN(C(=O)NC2CCCN(Cc3ccccc3)C2=O)CC1 | {
"plogp": {
"source": -2.78,
"target": 0.93,
"change": 3.71
},
"qed": {
"source": 0.82,
"target": 0.93,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.55,
"target": 0.98,
"change": 0.43
},
"mutagenicity": {
... | 0 | train | seen | CC1CCN(C(=O)NC2CCCN(Cc3ccccc3)C2=O)CC1 | bbbp+plogp+qed |
mumoinstruct:train:b2a41cad1184f029 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CC[NH+](C)CC(=C)c1cccc(COc2ccc(F)cc2)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> C=C(CN)c1cccc(COc2ccc(F)cc2)c1 </SMILES> | {"source_smiles": "C#CC[NH+](C)CC(=C)c1cccc(COc2ccc(F)cc2)c1", "properties": {"plogp": {"source": -0.38, "target": 2.05, "change": 2.43}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.05, "change": 0.02}, "bbbp": {"source": 0.57, "target": 0.9, "change": 0.33}, "mutagenic... | bbbp+plogp+qed | C#CC[NH+](C)CC(=C)c1cccc(COc2ccc(F)cc2)c1 | C=C(CN)c1cccc(COc2ccc(F)cc2)c1 | {
"plogp": {
"source": -0.38,
"target": 2.05,
"change": 2.43
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.05,
"change": 0.02
},
"bbbp": {
"source": 0.57,
"target": 0.9,
"change": 0.33
},
"mutagenicit... | 1 | train | seen | C=C(CN)c1cccc(COc2ccc(F)cc2)c1 | bbbp+plogp+qed |
mumoinstruct:train:dc22e3ba3d3662f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.0, "change": 1.6}, "qed": {"source": 0.34, "target": 0.65, "change": 0.31}, "drd2": {"source": 0.06, "target": 0.56, "change": 0.5}, "bbbp": {"source": 0.52, "target": 0.8, "change"... | bbbp+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.6,
"target": -20,
"change": 1.6
},
"qed": {
"source": 0.34,
"target": 0.65,
"change": 0.31
},
"drd2": {
"source": 0.06,
"target": 0.56,
"change": 0.5
},
"bbbp": {
"source": 0.52,
"target": 0.8,
"change": 0.28
},
"mutagenicity":... | 4 | train | seen | Cc1cnccc1C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | bbbp+plogp+qed |
mumoinstruct:train:a97957d23586ec02 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1", "properties": {"plogp": {"source": -0.93, "target": 0.47, "change": 1.4}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.45, "target": 0.66, "change": 0.21}, "... | bbbp+plogp+qed | CC(=N)NC(=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.93,
"target": 0.47,
"change": 1.4
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"mutagenicity": ... | 2 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:dafe027eca27b4a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCCNC1=NS(=O)(=O)c2ccc(Cl)cc2N1 </SMILES> | {"source_smiles": "CC(CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1", "properties": {"plogp": {"source": -1.29, "target": 0.11, "change": 1.4}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.22, "target": 0.62, "change": 0.4}, "mutagenicity": {"sou... | bbbp+plogp+qed | CC(CO)NC1=NS(=O)(=O)c2ccc(Cl)cc2N1 | CCCNC1=NS(=O)(=O)c2ccc(Cl)cc2N1 | {
"plogp": {
"source": -1.29,
"target": 0.11,
"change": 1.4
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.22,
"target": 0.62,
"change": 0.4
},
"mutagenicity": {
... | 5 | train | seen | CCCNC1=NS(=O)(=O)c2ccc(Cl)cc2N1 | bbbp+plogp+qed |
mumoinstruct:train:42fde2e9c11fec27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC[NH+]1CCCC1CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(F)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC[NH+]1CCCC1CN(Cc1ccc(C)s1)C(=O)Nc1cc(F)cc(F)c1 </SMILES> | {"source_smiles": "CC[NH+]1CCCC1CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(F)c1", "properties": {"plogp": {"source": -3.91, "target": -0.52, "change": 3.39}, "qed": {"source": 0.63, "target": 0.77, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.01, "change": -0.02}, "bbbp": {"source": 0.43, "target": 0.68, "change": 0.25}, ... | bbbp+plogp+qed | CC[NH+]1CCCC1CN(CC[NH+](C)C)C(=O)Nc1cc(F)cc(F)c1 | CC[NH+]1CCCC1CN(Cc1ccc(C)s1)C(=O)Nc1cc(F)cc(F)c1 | {
"plogp": {
"source": -3.91,
"target": -0.52,
"change": 3.39
},
"qed": {
"source": 0.63,
"target": 0.77,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.01,
"change": -0.02
},
"bbbp": {
"source": 0.43,
"target": 0.68,
"change": 0.25
},
"mutageni... | 4 | train | seen | CC[NH+]1CCCC1CN(Cc1ccc(C)s1)C(=O)Nc1cc(F)cc(F)c1 | bbbp+plogp+qed |
mumoinstruct:train:7b832a5a70cd9945 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc(C[NH+](C)CC(=O)NC2CCC[NH+](C3CCCCC3)C2)n1C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Cc1nnc(C[NH+](C)CC(=O)NC2CCCC(C3CCCCC3)C2)n1C </SMILES> | {"source_smiles": "Cc1nnc(C[NH+](C)CC(=O)NC2CCC[NH+](C3CCCCC3)C2)n1C", "properties": {"plogp": {"source": -5.27, "target": -2.01, "change": 3.26}, "qed": {"source": 0.58, "target": 0.8, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.28, "target": 0.5, "change": 0.22}, "muta... | bbbp+plogp+qed | Cc1nnc(C[NH+](C)CC(=O)NC2CCC[NH+](C3CCCCC3)C2)n1C | Cc1nnc(C[NH+](C)CC(=O)NC2CCCC(C3CCCCC3)C2)n1C | {
"plogp": {
"source": -5.27,
"target": -2.01,
"change": 3.26
},
"qed": {
"source": 0.58,
"target": 0.8,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.28,
"target": 0.5,
"change": 0.22
},
"mutagenicity": {
... | 5 | train | seen | Cc1nnc(C[NH+](C)CC(=O)NC2CCCC(C3CCCCC3)C2)n1C | bbbp+plogp+qed |
mumoinstruct:train:72af43712c37de8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4cccnn4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4cccnn4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.48, "target": 0.69, "change": 1.17}, "qed": {"source": 0.79, "target": 0.9, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.63, "target": 0.89, "change": 0.26}, "m... | bbbp+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4cccnn4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.48,
"target": 0.69,
"change": 1.17
},
"qed": {
"source": 0.79,
"target": 0.9,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.63,
"target": 0.89,
"change": 0.26
},
"mutagenicity": {
... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3Cc4ccccc4C3)c(F)c2)C(=O)O1 | bbbp+plogp+qed |
mumoinstruct:train:684ae7a557d57ad8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2 </SMILES> | {"source_smiles": "CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2", "properties": {"plogp": {"source": 0.53, "target": 1.88, "change": 1.35}, "qed": {"source": 0.48, "target": 0.62, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.7, "target": 0.97, "change": 0.2... | bbbp+plogp+qed | CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2 | CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2 | {
"plogp": {
"source": 0.53,
"target": 1.88,
"change": 1.35
},
"qed": {
"source": 0.48,
"target": 0.62,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity": ... | 0 | train | seen | CN(C)C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2 | bbbp+plogp+qed |
mumoinstruct:train:8176c0f05bc1214d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.27, "change": 1.22}, "qed": {"source": 0.46, "target": 0.57, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.46, "change": 0.44}, "bbbp": {"source": 0.44, "target": 0.8, "chang... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.27,
"change": 1.22
},
"qed": {
"source": 0.46,
"target": 0.57,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.46,
"change": 0.44
},
"bbbp": {
"source": 0.44,
"target": 0.8,
"change": 0.36
},
"mutagenicity... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:7e7a8b7d3f98ad09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 </SMILES> | {"source_smiles": "Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1", "properties": {"plogp": {"source": -3.5, "target": -0.39, "change": 3.11}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.42, "target": 0.01, "change": -0.41}, "bbbp": {"source": 0.62, "target": 0.95, "change": ... | bbbp+plogp+qed | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCN(C2CNC2)CC1 | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 | {
"plogp": {
"source": -3.5,
"target": -0.39,
"change": 3.11
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.42,
"target": 0.01,
"change": -0.41
},
"bbbp": {
"source": 0.62,
"target": 0.95,
"change": 0.33
},
"mutagenic... | 1 | train | seen | Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC2CCC(C2)C1 | bbbp+plogp+qed |
mumoinstruct:train:2880750f09abdeb1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 </SMILES> | {"source_smiles": "O=C([O-])CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1", "properties": {"plogp": {"source": -1.25, "target": 1.02, "change": 2.27}, "qed": {"source": 0.75, "target": 0.86, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.75, "change": 0.23}, "muta... | bbbp+plogp+qed | O=C([O-])CCNC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 | O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 | {
"plogp": {
"source": -1.25,
"target": 1.02,
"change": 2.27
},
"qed": {
"source": 0.75,
"target": 0.86,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.75,
"change": 0.23
},
"mutagenicity": {
... | 0 | train | seen | O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 | bbbp+plogp+qed |
mumoinstruct:train:020638c491b2ca3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C", "properties": {"plogp": {"source": -0.42, "target": 0.9, "change": 1.32}, "qed": {"source": 0.39, "target": 0.91, "change": 0.52}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.33, "target": 0.55... | bbbp+plogp+qed | CNC(C(=O)OC(C)OC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(C)C | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -0.42,
"target": 0.9,
"change": 1.32
},
"qed": {
"source": 0.39,
"target": 0.91,
"change": 0.52
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.33,
"target": 0.55,
"change": 0.22
},
"mutagenicit... | 5 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:9c3e0d7c4148b1d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(=O)NCCn1cccc1)c1cccc(S(N)(=O)=O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCC(NC(=O)NCCn1cccc1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CCC(NC(=O)NCCn1cccc1)c1cccc(S(N)(=O)=O)c1", "properties": {"plogp": {"source": -0.18, "target": 1.4, "change": 1.58}, "qed": {"source": 0.71, "target": 0.84, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.68, "target": 0.91, "change": 0.23}, "mutagenici... | bbbp+plogp+qed | CCC(NC(=O)NCCn1cccc1)c1cccc(S(N)(=O)=O)c1 | CCC(NC(=O)NCCn1cccc1)c1cccc(Cl)c1 | {
"plogp": {
"source": -0.18,
"target": 1.4,
"change": 1.58
},
"qed": {
"source": 0.71,
"target": 0.84,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.68,
"target": 0.91,
"change": 0.23
},
"mutagenicity":... | 0 | train | seen | CCC(NC(=O)NCCn1cccc1)c1cccc(Cl)c1 | bbbp+plogp+qed |
mumoinstruct:train:da541d72c671b5cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC1(C)CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)CC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)C1", "properties": {"plogp": {"source": -2.43, "target": 1.53, "change": 3.96}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.98, "change": 0.33}, "mutagenici... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)C1 | CC1(C)CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)CC1 | {
"plogp": {
"source": -2.43,
"target": 1.53,
"change": 3.96
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.98,
"change": 0.33
},
"mutagenicity": {
... | 4 | train | seen | CC1(C)CCC(NC(=O)C(=O)Nc2ccc(F)cc2F)CC1 | bbbp+plogp+qed |
mumoinstruct:train:6cd200bc944c22f8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccc2c(c1)CCC2 </SMILES> | {"source_smiles": "Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.23, "target": 0.97, "change": 1.2}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.98, "change": 0.41}, "mutagenicity": {"... | bbbp+plogp+qed | Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | Cn1cnnc1SCC(=O)Nc1ccc2c(c1)CCC2 | {
"plogp": {
"source": -0.23,
"target": 0.97,
"change": 1.2
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.98,
"change": 0.41
},
"mutagenicity": {
... | 1 | train | seen | Cn1cnnc1SCC(=O)Nc1ccc2c(c1)CCC2 | bbbp+plogp+qed |
mumoinstruct:train:1db36794f708e221 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.52, "target": 1.93, "change": 1.41}, "qed": {"source": 0.38, "target": 0.52, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.61, "target": 0.83, "change": 0.22}, "mutagen... | bbbp+plogp+qed | COc1cc(CNCCNC(=O)c2cnon2)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.52,
"target": 1.93,
"change": 1.41
},
"qed": {
"source": 0.38,
"target": 0.52,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.61,
"target": 0.83,
"change": 0.22
},
"mutagenicit... | 4 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | bbbp+plogp+qed |
mumoinstruct:train:d568a3b0485662ac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.92, "target": 0.43, "change": 1.35}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.01, "change": 0.01}, "bbbp": {"source": 0.6, "target": 0.88, "change": 0.28}, "m... | bbbp+plogp+qed | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1 | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1 | {
"plogp": {
"source": -0.92,
"target": 0.43,
"change": 1.35
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.01,
"change": 0.01
},
"bbbp": {
"source": 0.6,
"target": 0.88,
"change": 0.28
},
"mutagenicity":... | 2 | train | seen | COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(C)cc1 | bbbp+plogp+qed |
mumoinstruct:train:a2fac0e914a1c108 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1ccco1)c1cccc(O)c1O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> Cc1ccc(C(=O)NCc2ccco2)c(C)c1 </SMILES> | {"source_smiles": "O=C(NCc1ccco1)c1cccc(O)c1O", "properties": {"plogp": {"source": 0.9, "target": 2.01, "change": 1.11}, "qed": {"source": 0.7, "target": 0.88, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.51, "target": 0.93, "change": 0.42}, "mutagenicity": {"source": 0.3... | bbbp+plogp+qed | O=C(NCc1ccco1)c1cccc(O)c1O | Cc1ccc(C(=O)NCc2ccco2)c(C)c1 | {
"plogp": {
"source": 0.9,
"target": 2.01,
"change": 1.11
},
"qed": {
"source": 0.7,
"target": 0.88,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.51,
"target": 0.93,
"change": 0.42
},
"mutagenicity": {
"... | 1 | train | seen | Cc1ccc(C(=O)NCc2ccco2)c(C)c1 | bbbp+plogp+qed |
mumoinstruct:train:292a5eb12df36275 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1 </SMILES> | {"source_smiles": "C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1", "properties": {"plogp": {"source": -1.83, "target": 0.97, "change": 2.8}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.38, "target": 0.82, "change": 0.44}, "mutag... | bbbp+plogp+qed | C[NH+](CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C1CCCCC1 | O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1 | {
"plogp": {
"source": -1.83,
"target": 0.97,
"change": 2.8
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.38,
"target": 0.82,
"change": 0.44
},
"mutagenicity": {
... | 2 | train | seen | O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:d747a8845473abc6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1cc2nc(N3CCN(C)CC3)nc(N)c2cc1OC </SMILES> | {"source_smiles": "COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC", "properties": {"plogp": {"source": -0.8, "target": 0.22, "change": 1.02}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.05, "change": 0.05}, "bbbp": {"source": 0.65, "target": 0.95, "change": 0.3}, "mutageni... | bbbp+plogp+qed | COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC | COc1cc2nc(N3CCN(C)CC3)nc(N)c2cc1OC | {
"plogp": {
"source": -0.8,
"target": 0.22,
"change": 1.02
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.05,
"change": 0.05
},
"bbbp": {
"source": 0.65,
"target": 0.95,
"change": 0.3
},
"mutagenicity": ... | 0 | train | seen | COc1cc2nc(N3CCN(C)CC3)nc(N)c2cc1OC | bbbp+plogp+qed |
mumoinstruct:train:0c37d0d2b08e9f3f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 </SMILES> | {"source_smiles": "O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2", "properties": {"plogp": {"source": -18.55, "target": -16.94, "change": 1.61}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.65, "target": 0.93, "change": 0.28}, "muta... | bbbp+plogp+qed | O=C([O-])CCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | {
"plogp": {
"source": -18.55,
"target": -16.94,
"change": 1.61
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.65,
"target": 0.93,
"change": 0.28
},
"mutagenicity": {
... | 2 | train | seen | CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | bbbp+plogp+qed |
mumoinstruct:train:2d8898c937d2a9e2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.22, "target": 1.82, "change": 2.04}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.14, "target": 0.96, "change": 0.82}, "bbbp": {"source": 0.19, "target": 0.64, "chang... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4oc(CO)cc(=O)c4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.22,
"target": 1.82,
"change": 2.04
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0.14,
"target": 0.96,
"change": 0.82
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:05fe91de872832b5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(Cc1ccco1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 </SMILES> | {"source_smiles": "CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1", "properties": {"plogp": {"source": -3.3, "target": -0.77, "change": 2.53}, "qed": {"source": 0.69, "target": 0.87, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.59, "target": 0.8, "change": 0.21}, "muta... | bbbp+plogp+qed | CC(C[NH+]1CCCCC1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | CC(Cc1ccco1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | {
"plogp": {
"source": -3.3,
"target": -0.77,
"change": 2.53
},
"qed": {
"source": 0.69,
"target": 0.87,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.59,
"target": 0.8,
"change": 0.21
},
"mutagenicity": {
... | 5 | train | seen | CC(Cc1ccco1)NC(=O)C1=NN(c2ccccc2)C(=O)C(C)N1 | bbbp+plogp+qed |
mumoinstruct:train:633ce77ec654ed3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)CC(SCC(=O)NC1CCCc2ccccc21)C(=O)O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> O=C(CSC1CCCC1)NC1CCCc2ccccc21 </SMILES> | {"source_smiles": "O=C(O)CC(SCC(=O)NC1CCCc2ccccc21)C(=O)O", "properties": {"plogp": {"source": -0.25, "target": 1.64, "change": 1.89}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.99, "change": 0.31}, "mutagenicity": ... | bbbp+plogp+qed | O=C(O)CC(SCC(=O)NC1CCCc2ccccc21)C(=O)O | O=C(CSC1CCCC1)NC1CCCc2ccccc21 | {
"plogp": {
"source": -0.25,
"target": 1.64,
"change": 1.89
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.99,
"change": 0.31
},
"mutagenicity": {
... | 2 | train | seen | O=C(CSC1CCCC1)NC1CCCc2ccccc21 | bbbp+plogp+qed |
mumoinstruct:train:465c1def0b5c2a40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(Nc1cc(F)c(Br)cc1F)C(=O)NC1CCCC1 </SMILES> | {"source_smiles": "C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1", "properties": {"plogp": {"source": -2.15, "target": 1.41, "change": 3.56}, "qed": {"source": 0.53, "target": 0.64, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.97, "change": 0.4}, "mutagen... | bbbp+plogp+qed | C[NH+](C)C1CCC(NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 | O=C(Nc1cc(F)c(Br)cc1F)C(=O)NC1CCCC1 | {
"plogp": {
"source": -2.15,
"target": 1.41,
"change": 3.56
},
"qed": {
"source": 0.53,
"target": 0.64,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.97,
"change": 0.4
},
"mutagenicity": {
... | 4 | train | seen | O=C(Nc1cc(F)c(Br)cc1F)C(=O)NC1CCCC1 | bbbp+plogp+qed |
mumoinstruct:train:29be845512010ad4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1", "properties": {"plogp": {"source": -0.88, "target": 0.27, "change": 1.15}, "qed": {"source": 0.71, "target": 0.83, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.68, "target": 0.97, "change": 0.29}, "muta... | bbbp+plogp+qed | NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1 | O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1 | {
"plogp": {
"source": -0.88,
"target": 0.27,
"change": 1.15
},
"qed": {
"source": 0.71,
"target": 0.83,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.68,
"target": 0.97,
"change": 0.29
},
"mutagenicity": {
... | 2 | train | seen | O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:8c12660a9e451d5a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)cc12 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CC3)C(=O)Nc3ccc(F)cc3)cc12 </SMILES> | {"source_smiles": "Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)cc12", "properties": {"plogp": {"source": 0.46, "target": 2.62, "change": 2.16}, "qed": {"source": 0.54, "target": 0.66, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.48, "target": 0.95, "change"... | bbbp+plogp+qed | Cc1ccc(C)c2[nH]c(=O)c(CN(CCC[NH+](C)C)C(=O)Nc3ccc(F)cc3)cc12 | Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CC3)C(=O)Nc3ccc(F)cc3)cc12 | {
"plogp": {
"source": 0.46,
"target": 2.62,
"change": 2.16
},
"qed": {
"source": 0.54,
"target": 0.66,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.48,
"target": 0.95,
"change": 0.47
},
"mutagenicity"... | 4 | train | seen | Cc1ccc(C)c2[nH]c(=O)c(CN(CC3CC3)C(=O)Nc3ccc(F)cc3)cc12 | bbbp+plogp+qed |
mumoinstruct:train:4ef4195290a68975 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4NNC(C(C)C)S4)CC3=O)c2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4CCCCC4)CC3=O)c2c1 </SMILES> | {"source_smiles": "Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4NNC(C(C)C)S4)CC3=O)c2c1", "properties": {"plogp": {"source": -1.34, "target": 1.13, "change": 2.47}, "qed": {"source": 0.58, "target": 0.85, "change": 0.27}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.45, "target": 0.95, "change": 0.5},... | bbbp+plogp+qed | Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4NNC(C(C)C)S4)CC3=O)c2c1 | Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4CCCCC4)CC3=O)c2c1 | {
"plogp": {
"source": -1.34,
"target": 1.13,
"change": 2.47
},
"qed": {
"source": 0.58,
"target": 0.85,
"change": 0.27
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"mutagenicity"... | 4 | train | seen | Cc1ccc2[nH]cc(CCN3CC(C(=O)NC4CCCCC4)CC3=O)c2c1 | bbbp+plogp+qed |
mumoinstruct:train:a38481214433c5c8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.84, "change": 1.21}, "qed": {"source": 0.42, "target": 0.55, "change": 0.13}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.54, "target": 0.76, ... | bbbp+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.84,
"change": 1.21
},
"qed": {
"source": 0.42,
"target": 0.55,
"change": 0.13
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.54,
"target": 0.76,
"change": 0.22
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | bbbp+plogp+qed |
mumoinstruct:train:a17c26c2058970a4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)C[NH+](CC)C1CCCC([NH3+])C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CC[NH+](CC(=O)Nc1ccc(Cl)cc1)C1CCCC([NH3+])C1 </SMILES> | {"source_smiles": "CCNC(=O)C[NH+](CC)C1CCCC([NH3+])C1", "properties": {"plogp": {"source": -5.5, "target": -2.98, "change": 2.52}, "qed": {"source": 0.53, "target": 0.74, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.69, "target": 0.91, "change": 0.22}, "mutagenicity": {"s... | bbbp+plogp+qed | CCNC(=O)C[NH+](CC)C1CCCC([NH3+])C1 | CC[NH+](CC(=O)Nc1ccc(Cl)cc1)C1CCCC([NH3+])C1 | {
"plogp": {
"source": -5.5,
"target": -2.98,
"change": 2.52
},
"qed": {
"source": 0.53,
"target": 0.74,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.69,
"target": 0.91,
"change": 0.22
},
"mutagenicity": {
... | 1 | train | seen | CC[NH+](CC(=O)Nc1ccc(Cl)cc1)C1CCCC([NH3+])C1 | bbbp+plogp+qed |
mumoinstruct:train:9ef314aaf97ff1a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1 </SMILES> | {"source_smiles": "NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1", "properties": {"plogp": {"source": 0.0, "target": 1.11, "change": 1.11}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.47, "target": 0.94, "change": 0.47}, "mutagen... | bbbp+plogp+qed | NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1 | Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1 | {
"plogp": {
"source": 0,
"target": 1.11,
"change": 1.11
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.47,
"target": 0.94,
"change": 0.47
},
"mutagenicity": {... | 5 | train | seen | Cc1ccc(CN2C(=O)C(=O)c3cc(C(N)=O)ccc32)cc1 | bbbp+plogp+qed |
mumoinstruct:train:aa416c5d25d24bb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1 </SMILES> | {"source_smiles": "CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1", "properties": {"plogp": {"source": -1.15, "target": 1.24, "change": 2.39}, "qed": {"source": 0.75, "target": 0.94, "change": 0.19}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.51, "target": 0.99, "change": 0.4... | bbbp+plogp+qed | CC1CC(C)C[NH+](Cc2ccc(CNC(=O)C3CCN(c4cnccn4)CC3)cc2)C1 | O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1 | {
"plogp": {
"source": -1.15,
"target": 1.24,
"change": 2.39
},
"qed": {
"source": 0.75,
"target": 0.94,
"change": 0.19
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.51,
"target": 0.99,
"change": 0.48
},
"mutagenicity... | 0 | train | seen | O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:656607f5b8f756aa | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> O=C1C(C(O)c2ccc(Cl)cc2)CCCN1Cc1ccccc1 </SMILES> | {"source_smiles": "O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1", "properties": {"plogp": {"source": 0.31, "target": 1.45, "change": 1.14}, "qed": {"source": 0.75, "target": 0.93, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.94, "change": 0.4}, "mutagenicity... | bbbp+plogp+qed | O=C1C(C(O)c2ccc(O)c(O)c2)CCCN1Cc1ccccc1 | O=C1C(C(O)c2ccc(Cl)cc2)CCCN1Cc1ccccc1 | {
"plogp": {
"source": 0.31,
"target": 1.45,
"change": 1.14
},
"qed": {
"source": 0.75,
"target": 0.93,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.94,
"change": 0.4
},
"mutagenicity":... | 4 | train | seen | O=C1C(C(O)c2ccc(Cl)cc2)CCCN1Cc1ccccc1 | bbbp+plogp+qed |
mumoinstruct:train:fafc8c1a15b7b014 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)nc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21", "properties": {"plogp": {"source": -2.2, "target": -0.74, "change": 1.46}, "qed": {"source": 0.71, "target": 0.81, "change": 0.1}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.13, "target": 0.49, "change": 0.36}, "mutagen... | bbbp+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C(O)C3)nc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)nc21 | {
"plogp": {
"source": -2.2,
"target": -0.74,
"change": 1.46
},
"qed": {
"source": 0.71,
"target": 0.81,
"change": 0.1
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.13,
"target": 0.49,
"change": 0.36
},
"mutagenicity": {
... | 2 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=O)CC3)nc21 | bbbp+plogp+qed |
mumoinstruct:train:4e048e0cf7fede7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": 0.9, "change": 4.19}, "qed": {"source": 0.35, "target": 0.89, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.16, "target": 0.55, "chan... | bbbp+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": 0.9,
"change": 4.19
},
"qed": {
"source": 0.35,
"target": 0.89,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"mutagenicit... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | bbbp+plogp+qed |
mumoinstruct:train:caaf5deeb543aa69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC[NH+]3CCCCC3)C2)nn1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC(C)C)C2)nn1 </SMILES> | {"source_smiles": "Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC[NH+]3CCCCC3)C2)nn1", "properties": {"plogp": {"source": -1.04, "target": 1.39, "change": 2.43}, "qed": {"source": 0.77, "target": 0.9, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.0, "change": -0.01}, "bbbp": {"source": 0.54, "target": 0.98, "change": 0.44}, "... | bbbp+plogp+qed | Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC[NH+]3CCCCC3)C2)nn1 | Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC(C)C)C2)nn1 | {
"plogp": {
"source": -1.04,
"target": 1.39,
"change": 2.43
},
"qed": {
"source": 0.77,
"target": 0.9,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0,
"change": -0.01
},
"bbbp": {
"source": 0.54,
"target": 0.98,
"change": 0.44
},
"mutagenicity"... | 5 | train | seen | Cc1ccccc1-c1ccc(N2CCCC(C(=O)NCC(C)C)C2)nn1 | bbbp+plogp+qed |
mumoinstruct:train:f33f79d63f19dd0f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCNC(=O)CC(C[NH3+])N1CCC([NH+](C)C)CC1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCNC(=O)CC(C[NH3+])N1CCCCC1 </SMILES> | {"source_smiles": "CCNC(=O)CC(C[NH3+])N1CCC([NH+](C)C)CC1", "properties": {"plogp": {"source": -5.08, "target": -2.22, "change": 2.86}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.01, "change": 0.0}, "bbbp": {"source": 0.56, "target": 0.87, "change": 0.31}, "mutagenicity... | bbbp+plogp+qed | CCNC(=O)CC(C[NH3+])N1CCC([NH+](C)C)CC1 | CCNC(=O)CC(C[NH3+])N1CCCCC1 | {
"plogp": {
"source": -5.08,
"target": -2.22,
"change": 2.86
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.01,
"change": 0
},
"bbbp": {
"source": 0.56,
"target": 0.87,
"change": 0.31
},
"mutagenicity"... | 1 | train | seen | CCNC(=O)CC(C[NH3+])N1CCCCC1 | bbbp+plogp+qed |
mumoinstruct:train:0ad283af909990a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cccc1C(O)CNC(=O)c1ccc2nsnc2c1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> Cn1cccc1C(O)CNC(=O)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "Cn1cccc1C(O)CNC(=O)c1ccc2nsnc2c1", "properties": {"plogp": {"source": -0.5, "target": 0.62, "change": 1.12}, "qed": {"source": 0.77, "target": 0.91, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.52, "target": 0.93, "change": 0.41}, "mutagenicity": {"sour... | bbbp+plogp+qed | Cn1cccc1C(O)CNC(=O)c1ccc2nsnc2c1 | Cn1cccc1C(O)CNC(=O)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -0.5,
"target": 0.62,
"change": 1.12
},
"qed": {
"source": 0.77,
"target": 0.91,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.52,
"target": 0.93,
"change": 0.41
},
"mutagenicity": {
... | 5 | train | seen | Cn1cccc1C(O)CNC(=O)c1ccc(C(F)(F)F)cc1 | bbbp+plogp+qed |
mumoinstruct:train:1e65c8a1d229137a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CSc1nc([O-])c(C(=O)NCc2ccccc2C[NH+](C)C)cc1C#N </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CSc1nc([O-])c(C(=O)NCc2ccccc2C(C)(C)C)cc1C#N </SMILES> | {"source_smiles": "CSc1nc([O-])c(C(=O)NCc2ccccc2C[NH+](C)C)cc1C#N", "properties": {"plogp": {"source": -2.0, "target": 0.74, "change": 2.74}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.1, "target": 0.54, "change": 0.44}, "mutageni... | bbbp+plogp+qed | CSc1nc([O-])c(C(=O)NCc2ccccc2C[NH+](C)C)cc1C#N | CSc1nc([O-])c(C(=O)NCc2ccccc2C(C)(C)C)cc1C#N | {
"plogp": {
"source": -2,
"target": 0.74,
"change": 2.74
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.1,
"target": 0.54,
"change": 0.44
},
"mutagenicity": {
"s... | 5 | train | seen | CSc1nc([O-])c(C(=O)NCc2ccccc2C(C)(C)C)cc1C#N | bbbp+plogp+qed |
mumoinstruct:train:382ff616a013ac96 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCOc1ccc(CCNC(=O)c2ccccc2)cc1OCC </SMILES> | {"source_smiles": "CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC", "properties": {"plogp": {"source": 0.87, "target": 2.58, "change": 1.71}, "qed": {"source": 0.7, "target": 0.81, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.41, "target": 0.86, "change": 0.45}, "mutagenicity": {... | bbbp+plogp+qed | CCOc1ccc(CCNC(=O)c2nccnc2C(=O)O)cc1OCC | CCOc1ccc(CCNC(=O)c2ccccc2)cc1OCC | {
"plogp": {
"source": 0.87,
"target": 2.58,
"change": 1.71
},
"qed": {
"source": 0.7,
"target": 0.81,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.41,
"target": 0.86,
"change": 0.45
},
"mutagenicity": {
... | 4 | train | seen | CCOc1ccc(CCNC(=O)c2ccccc2)cc1OCC | bbbp+plogp+qed |
mumoinstruct:train:0d92af74ed699552 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 0.9, "change": 2.24}, "qed": {"source": 0.73, "target": 0.91, "change": 0.18}, "drd2": {"source": 0.1, "target": 0.24, "change": 0.14}, "bbbp": {"source": 0.22, "target": 0.55, "change": 0.33}, "muta... | bbbp+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 0.9,
"change": 2.24
},
"qed": {
"source": 0.73,
"target": 0.91,
"change": 0.18
},
"drd2": {
"source": 0.1,
"target": 0.24,
"change": 0.14
},
"bbbp": {
"source": 0.22,
"target": 0.55,
"change": 0.33
},
"mutagenicity... | 0 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | bbbp+plogp+qed |
mumoinstruct:train:ab987397e982e32d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 </SMILES>
%%% Adjust: increase BBB permeability, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 </SMILES> | {"source_smiles": "Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1", "properties": {"plogp": {"source": -0.23, "target": 1.38, "change": 1.61}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.0, "change": 0.0}, "bbbp": {"source": 0.57, "target": 0.96, "change": 0.39}, "mutagenicity": {... | bbbp+plogp+qed | Cn1cnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | {
"plogp": {
"source": -0.23,
"target": 1.38,
"change": 1.61
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0,
"change": 0
},
"bbbp": {
"source": 0.57,
"target": 0.96,
"change": 0.39
},
"mutagenicity": {
... | 0 | train | seen | Cn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | bbbp+plogp+qed |
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