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:945074e4a9ed6f32 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1 </SMILES> | {"source_smiles": "CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1", "properties": {"plogp": {"source": 0.78, "target": 2.03, "change": 1.25}, "qed": {"source": 0.56, "target": 0.72, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.86, "change": 0.8}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mutagenicit... | drd2+plogp+qed | CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1 | CC1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1 | {
"plogp": {
"source": 0.78,
"target": 2.03,
"change": 1.25
},
"qed": {
"source": 0.56,
"target": 0.72,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.86,
"change": 0.8
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity... | 1 | train | seen | CC1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1 | drd2+plogp+qed |
mumoinstruct:train:631ab15ff62b95ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.7, "target": 0.32, "change": 2.02}, "qed": {"source": 0.34, "target": 0.9, "change": 0.56}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.27, "target": 0.82, "change... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CCC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.7,
"target": 0.32,
"change": 2.02
},
"qed": {
"source": 0.34,
"target": 0.9,
"change": 0.56
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"mutagenicity... | 4 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:ee71dd1fe869c27c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.12, "change": 1.66}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mutagenicity": {"... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.12,
"change": 1.66
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicity... | 5 | train | seen | O=C(Cc1c(F)cccc1F)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:93dae97bb72a4762 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1", "properties": {"plogp": {"source": 0.49, "target": 2.35, "change": 1.86}, "qed": {"source": 0.51, "target": 0.66, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.29, "change": 0.23}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09},... | drd2+plogp+qed | O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 | O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.49,
"target": 2.35,
"change": 1.86
},
"qed": {
"source": 0.51,
"target": 0.66,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.29,
"change": 0.23
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicit... | 1 | train | seen | O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:cf01fcf276509973 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr", "properties": {"plogp": {"source": 0.54, "target": 1.77, "change": 1.23}, "qed": {"source": 0.39, "target": 0.6, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.53, "change": 0.5}, "bbbp": {"source": 0.8, "target": 0.59, "change": -0.21}, "mutageni... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 | {
"plogp": {
"source": 0.54,
"target": 1.77,
"change": 1.23
},
"qed": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.53,
"change": 0.5
},
"bbbp": {
"source": 0.8,
"target": 0.59,
"change": -0.21
},
"mutagenicity"... | 4 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:f6133118137776d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1 </SMILES> | {"source_smiles": "O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2", "properties": {"plogp": {"source": -19.77, "target": 2.86, "change": 22.63}, "qed": {"source": 0.42, "target": 0.72, "change": 0.3}, "drd2": {"source": 0.29, "target": 1.0, "change": 0.71}, "bbbp": {"source": 0.9, "target": 0.95, "change": 0... | drd2+plogp+qed | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2 | Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1 | {
"plogp": {
"source": -19.77,
"target": 2.86,
"change": 22.63
},
"qed": {
"source": 0.42,
"target": 0.72,
"change": 0.3
},
"drd2": {
"source": 0.29,
"target": 1,
"change": 0.71
},
"bbbp": {
"source": 0.9,
"target": 0.95,
"change": 0.05
},
"mutagenicity"... | 2 | train | seen | Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:630b2661ec3065c5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 </SMILES> | {"source_smiles": "CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1", "properties": {"plogp": {"source": -0.92, "target": 0.49, "change": 1.41}, "qed": {"source": 0.7, "target": 0.91, "change": 0.21}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.84, "target": 0.97, "change": 0.13}, "mutagenicity": {"... | drd2+plogp+qed | CC1(c2nc3c(C(N)=O)cccc3[nH]2)CNC1 | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | {
"plogp": {
"source": -0.92,
"target": 0.49,
"change": 1.41
},
"qed": {
"source": 0.7,
"target": 0.91,
"change": 0.21
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagenicit... | 2 | train | seen | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:e29181357dc1f61d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.83, "target": -18.45, "change": 6.38}, "qed": {"source": 0.24, "target": 0.61, "change": 0.37}, "drd2": {"source": 0.34, "target": 0.85, "change": 0.51}, "bbbp": {"source": 0.93, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)CC4(O)C(C2)N(CC2CC2)CCC314 | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.83,
"target": -18.45,
"change": 6.38
},
"qed": {
"source": 0.24,
"target": 0.61,
"change": 0.37
},
"drd2": {
"source": 0.34,
"target": 0.85,
"change": 0.51
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagen... | 4 | train | seen | CCCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:51d9bf6f5321f411 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": 0.11, "target": 1.34, "change": 1.23}, "qed": {"source": 0.41, "target": 0.84, "change": 0.43}, "drd2": {"source": 0.05, "target": 0.62, "change": 0.57}, "bbbp": {"source": 0.8, "target": 0.94, "change": 0.14},... | drd2+plogp+qed | COc1cc(N)c([N+](=O)[O-])cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.11,
"target": 1.34,
"change": 1.23
},
"qed": {
"source": 0.41,
"target": 0.84,
"change": 0.43
},
"drd2": {
"source": 0.05,
"target": 0.62,
"change": 0.57
},
"bbbp": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"mutagenicity... | 0 | train | seen | COc1ccc(Cl)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:54eb9e93deb0a5cb | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21", "properties": {"plogp": {"source": 0.49, "target": 1.64, "change": 1.15}, "qed": {"source": 0.69, "target": 0.82, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04},... | drd2+plogp+qed | CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCN(CCc4ccccc4)CC3)ccc21 | O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": 0.49,
"target": 1.64,
"change": 1.15
},
"qed": {
"source": 0.69,
"target": 0.82,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity":... | 1 | train | seen | O=S(=O)(c1ccc(F)c(F)c1)N1CCN(CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f9600fd0e952560d | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.07, "change": 2.53}, "qed": {"source": 0.34, "target": 0.57, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.07,
"change": 2.53
},
"qed": {
"source": 0.34,
"target": 0.57,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:3752acae1b8c5e04 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 </SMILES> | {"source_smiles": "CCN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2", "properties": {"plogp": {"source": -10.11, "target": -8.76, "change": 1.35}, "qed": {"source": 0.64, "target": 0.87, "change": 0.23}, "drd2": {"source": 0.1, "target": 0.77, "change": 0.67}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0... | drd2+plogp+qed | CCN1C(=O)NC(=O)C12CCC1(O)C3Cc4ccc(O)cc4C1(CCN3CC1CC1)C2 | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | {
"plogp": {
"source": -10.11,
"target": -8.76,
"change": 1.35
},
"qed": {
"source": 0.64,
"target": 0.87,
"change": 0.23
},
"drd2": {
"source": 0.1,
"target": 0.77,
"change": 0.67
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenic... | 2 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)cc4C2(CCN3CC2CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:ccc9f827162e4705 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 </SMILES> | {"source_smiles": "CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.73, "change": 1.14}, "qed": {"source": 0.5, "target": 0.61, "change": 0.11}, "drd2": {"source": 0.12, "target": 0.62, "change": 0.5}, "bbbp": {"source": 0.94, "target": 0.99, ... | drd2+plogp+qed | CNS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1 | O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | {
"plogp": {
"source": -0.41,
"target": 0.73,
"change": 1.14
},
"qed": {
"source": 0.5,
"target": 0.61,
"change": 0.11
},
"drd2": {
"source": 0.12,
"target": 0.62,
"change": 0.5
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity... | 5 | train | seen | O=C1CCC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 | drd2+plogp+qed |
mumoinstruct:train:ba53ec13231daae5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 1.39, "change": 1.86}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.17, "target": 0.85, "change": 0.68}, "bbbp": {"source": 0.26, "target": 0.54, "change": 0.28}, "mutagenici... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.47,
"target": 1.39,
"change": 1.86
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.17,
"target": 0.85,
"change": 0.68
},
"bbbp": {
"source": 0.26,
"target": 0.54,
"change": 0.28
},
"mutagenicit... | 4 | train | seen | OC(CNCCOc1ccc(Cl)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:bee7ea33ce342eca | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.29, "target": -0.0, "change": 1.29}, "qed": {"source": 0.51, "target": 0.65, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.61, "target": 0.81, "... | drd2+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.29,
"target": 0,
"change": 1.29
},
"qed": {
"source": 0.51,
"target": 0.65,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.81,
"change": 0.2
},
"mutagenicity":... | 5 | val | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(F)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5e6f774de7280a3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.0, "target": 1.27, "change": 1.27}, "qed": {"source": 0.41, "target": 0.57, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.46, "change": 0.36}, "bbbp": {"source": 0.51, "target": 0.8, "... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=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,
"target": 1.27,
"change": 1.27
},
"qed": {
"source": 0.41,
"target": 0.57,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.46,
"change": 0.36
},
"bbbp": {
"source": 0.51,
"target": 0.8,
"change": 0.29
},
"mutagenicity": {... | 1 | val | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:65fa5ec7964bebf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -18.64, "change": 10.39}, "qed": {"source": 0.25, "target": 0.53, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.03,
"target": -18.64,
"change": 10.39
},
"qed": {
"source": 0.25,
"target": 0.53,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.62,
"target": 0.93,
"change": 0.31
},
"mutagen... | 0 | val | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.23, "change": 2.03}, "qed": {"source": 0.42, "target": 0.9, "change": 0.48}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.23,
"change": 2.03
},
"qed": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity"... | 2 | val | seen | O=C(Cc1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:713c3568b3912e00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCc1ncc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)s1 </SMILES> | {"source_smiles": "COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1", "properties": {"plogp": {"source": -2.53, "target": -1.46, "change": 1.07}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.94, "change": 0... | drd2+plogp+qed | COC(=O)Cn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 | CCc1ncc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)s1 | {
"plogp": {
"source": -2.53,
"target": -1.46,
"change": 1.07
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenicity... | 1 | val | seen | CCc1ncc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)s1 | drd2+plogp+qed |
mumoinstruct:train:fb11089b5cae962c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.05, "change": 1.11}, "qed": {"source": 0.3, "target": 0.47, "change": 0.17}, "drd2": {"source": 0.37, "target": 0.8, "change": 0.43}, "bbbp": {"source": 0.21, "target": 0.... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.05,
"change": 1.11
},
"qed": {
"source": 0.3,
"target": 0.47,
"change": 0.17
},
"drd2": {
"source": 0.37,
"target": 0.8,
"change": 0.43
},
"bbbp": {
"source": 0.21,
"target": 0.52,
"change": 0.31
},
"mutagenicity... | 0 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:cc4e0701707e1c7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC12CCC3(CC1CNC(=O)C(N)CO)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES> | {"source_smiles": "COC12CCC3(CC1CNC(=O)C(N)CO)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5", "properties": {"plogp": {"source": -22.34, "target": -19.84, "change": 2.5}, "qed": {"source": 0.46, "target": 0.68, "change": 0.22}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.87, "target": 0.94, "chan... | drd2+plogp+qed | COC12CCC3(CC1CNC(=O)C(N)CO)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | {
"plogp": {
"source": -22.34,
"target": -19.84,
"change": 2.5
},
"qed": {
"source": 0.46,
"target": 0.68,
"change": 0.22
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.87,
"target": 0.94,
"change": 0.07
},
"mutageni... | 5 | val | seen | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:cb6b8085650ef901 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)C(=O)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "CC(C)C(=O)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -0.19, "target": 1.01, "change": 1.2}, "qed": {"source": 0.58, "target": 0.69, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.56, "target": 0.52, "change": -0.04}, "mutagenicity": {"source... | drd2+plogp+qed | CC(C)C(=O)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.19,
"target": 1.01,
"change": 1.2
},
"qed": {
"source": 0.58,
"target": 0.69,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.56,
"target": 0.52,
"change": -0.04
},
"mutagenicity": ... | 0 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d91ce26f8b253351 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.06, "target": 1.62, "change": 1.68}, "qed": {"source": 0.3, "target": 0.49, "change": 0.19}, "drd2": {"source": 0.37, "target": 0.92, "change": 0.55}, "bbbp": {"source": 0.21, "target": 0... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": -0.06,
"target": 1.62,
"change": 1.68
},
"qed": {
"source": 0.3,
"target": 0.49,
"change": 0.19
},
"drd2": {
"source": 0.37,
"target": 0.92,
"change": 0.55
},
"bbbp": {
"source": 0.21,
"target": 0.74,
"change": 0.53
},
"mutagenicit... | 4 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:ca0b4cca314352f3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 </SMILES> | {"source_smiles": "Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1", "properties": {"plogp": {"source": 0.06, "target": 1.42, "change": 1.36}, "qed": {"source": 0.31, "target": 0.46, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.83, "target": 0.89, "change"... | drd2+plogp+qed | Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 | {
"plogp": {
"source": 0.06,
"target": 1.42,
"change": 1.36
},
"qed": {
"source": 0.31,
"target": 0.46,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.83,
"target": 0.89,
"change": 0.06
},
"mutagenicit... | 1 | val | seen | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2Cc1ccc(Cl)c(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:beeddb04a3a3e29f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 </SMILES> | {"source_smiles": "CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1", "properties": {"plogp": {"source": 0.61, "target": 1.63, "change": 1.02}, "qed": {"source": 0.56, "target": 0.71, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.3, "target": 0.88, "change": 0.... | drd2+plogp+qed | CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | {
"plogp": {
"source": 0.61,
"target": 1.63,
"change": 1.02
},
"qed": {
"source": 0.56,
"target": 0.71,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.3,
"target": 0.88,
"change": 0.58
},
"mutagenicity... | 4 | val | seen | CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:fccf5d5c2673ac86 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1 </SMILES> | {"source_smiles": "CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1", "properties": {"plogp": {"source": -0.72, "target": 2.42, "change": 3.14}, "qed": {"source": 0.43, "target": 0.61, "change": 0.18}, "drd2": {"source": 0.21, "target": 0.62, "change": 0.41}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenici... | drd2+plogp+qed | CN1CCC(=C2c3ccccc3-c3cocc3-c3ccccc32)CC1 | CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1 | {
"plogp": {
"source": -0.72,
"target": 2.42,
"change": 3.14
},
"qed": {
"source": 0.43,
"target": 0.61,
"change": 0.18
},
"drd2": {
"source": 0.21,
"target": 0.62,
"change": 0.41
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 2 | val | seen | CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:3ed4b3365c3aa837 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.64, "target": 1.93, "change": 1.29}, "qed": {"source": 0.49, "target": 0.63, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.77, "target": 0.94, "change": 0.17}... | drd2+plogp+qed | O=C(NCCc1ccccc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.64,
"target": 1.93,
"change": 1.29
},
"qed": {
"source": 0.49,
"target": 0.63,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"mutagenicit... | 1 | val | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cccc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:5126bb58eaca26bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.88, "target": -19.04, "change": 5.84}, "qed": {"source": 0.24, "target": 0.66, "change": 0.42}, "drd2": {"source": 0.45, "target": 0.95, "change": 0.5}, "bbbp": {"source": 0.92, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccccc4N=C=S)CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.88,
"target": -19.04,
"change": 5.84
},
"qed": {
"source": 0.24,
"target": 0.66,
"change": 0.42
},
"drd2": {
"source": 0.45,
"target": 0.95,
"change": 0.5
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutageni... | 2 | val | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:c46f2a2a657c79ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NNC(C)=O)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NNC(C)=O)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.2, "target": -26.8, "change": 2.4}, "qed": {"source": 0.54, "target": 0.71, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.34, "change": 0.33}, "bbbp": {"source": 0.88, "target": 0.99, "change"... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NNC(C)=O)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.2,
"target": -26.8,
"change": 2.4
},
"qed": {
"source": 0.54,
"target": 0.71,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.34,
"change": 0.33
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenici... | 0 | val | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccccc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:f7febfb2303fdcbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.83, "target": -0.79, "change": 1.04}, "qed": {"source": 0.43, "target": 0.69, "change": 0.26}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.9, "target": 0.99, "change":... | drd2+plogp+qed | O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.83,
"target": -0.79,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.69,
"change": 0.26
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.9,
"target": 0.99,
"change": 0.09
},
"mutagenici... | 2 | val | seen | CCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:637a179ad17c0db2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": -0.04, "target": 2.44, "change": 2.48}, "qed": {"source": 0.47, "target": 0.82, "change": 0.35}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)N1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -0.04,
"target": 2.44,
"change": 2.48
},
"qed": {
"source": 0.47,
"target": 0.82,
"change": 0.35
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenicity"... | 1 | val | seen | O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7ac9af2bf95682f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.52, "target": 0.82, "change": 2.34}, "qed": {"source": 0.3, "target": 0.52, "change": 0.22}, "drd2": {"source": 0.07, "target": 0.48, "change": 0.41}, "bbbp": {"source": 0.5, "target": 0.51, "change": 0.01}, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.52,
"target": 0.82,
"change": 2.34
},
"qed": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"drd2": {
"source": 0.07,
"target": 0.48,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.51,
"change": 0.01
},
"mutagenicity... | 5 | val | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:e0e9c1eda0941988 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1ccc2c(c1)CC(=O)N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2 </SMILES> | {"source_smiles": "NCCc1ccc2c(c1)CC(=O)N2", "properties": {"plogp": {"source": -0.05, "target": 1.35, "change": 1.4}, "qed": {"source": 0.7, "target": 0.82, "change": 0.12}, "drd2": {"source": 0.05, "target": 0.87, "change": 0.82}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mutagenicity": {"source": 0.3... | drd2+plogp+qed | NCCc1ccc2c(c1)CC(=O)N2 | CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2 | {
"plogp": {
"source": -0.05,
"target": 1.35,
"change": 1.4
},
"qed": {
"source": 0.7,
"target": 0.82,
"change": 0.12
},
"drd2": {
"source": 0.05,
"target": 0.87,
"change": 0.82
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity... | 2 | val | seen | CCCN(CCC)CCc1ccc2c(c1)CC(=O)N2 | drd2+plogp+qed |
mumoinstruct:train:124452a7e47aed92 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(O)(c2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> CN1CCC(O)(c2cccc(Cc3ccccc3)c2)CC1 </SMILES> | {"source_smiles": "CN1CCC(O)(c2ccccc2)CC1", "properties": {"plogp": {"source": 0.85, "target": 1.88, "change": 1.03}, "qed": {"source": 0.73, "target": 0.93, "change": 0.2}, "drd2": {"source": 0.22, "target": 0.78, "change": 0.56}, "bbbp": {"source": 0.97, "target": 0.96, "change": -0.01}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CN1CCC(O)(c2ccccc2)CC1 | CN1CCC(O)(c2cccc(Cc3ccccc3)c2)CC1 | {
"plogp": {
"source": 0.85,
"target": 1.88,
"change": 1.03
},
"qed": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"drd2": {
"source": 0.22,
"target": 0.78,
"change": 0.56
},
"bbbp": {
"source": 0.97,
"target": 0.96,
"change": -0.01
},
"mutagenicit... | 4 | val | seen | CN1CCC(O)(c2cccc(Cc3ccccc3)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6c0fec2ab00c6ad5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.09, "target": 1.53, "change": 1.62}, "qed": {"source": 0.7, "target": 0.83, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.7, "change": 0.67}, "bbbp": {"source": 0.86, "target": 0.97, "change": 0.11}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.09,
"target": 1.53,
"change": 1.62
},
"qed": {
"source": 0.7,
"target": 0.83,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.7,
"change": 0.67
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenicity... | 2 | val | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:60439aafa114a8b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1", "properties": {"plogp": {"source": 0.65, "target": 1.75, "change": 1.1}, "qed": {"source": 0.26, "target": 0.37, "change": 0.11}, "drd2": {"source": 0.19, "target": 0.94, "change": 0.75}, "bbbp": {"source": 0.53, "target": 0.61, "cha... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NCc4nc5c([N+](=O)[O-])cccc5[nH]4)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | {
"plogp": {
"source": 0.65,
"target": 1.75,
"change": 1.1
},
"qed": {
"source": 0.26,
"target": 0.37,
"change": 0.11
},
"drd2": {
"source": 0.19,
"target": 0.94,
"change": 0.75
},
"bbbp": {
"source": 0.53,
"target": 0.61,
"change": 0.08
},
"mutagenicity... | 4 | val | seen | COc1ccc2nccc(C(O)CN3CCC(NCc4cc5cc(Cl)ccc5[nH]4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:f46279b2c058b912 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CCON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1", "properties": {"plogp": {"source": -0.7, "target": 0.75, "change": 1.45}, "qed": {"source": 0.67, "target": 0.85, "change": 0.18}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.77, "target": 0.67, "change": -0.... | drd2+plogp+qed | CCON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.7,
"target": 0.75,
"change": 1.45
},
"qed": {
"source": 0.67,
"target": 0.85,
"change": 0.18
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.77,
"target": 0.67,
"change": -0.1
},
"mutagenicity... | 4 | val | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:ee36947ff383f89f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 </SMILES> | {"source_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1", "properties": {"plogp": {"source": -2.9, "target": 1.07, "change": 3.97}, "qed": {"source": 0.6, "target": 0.74, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.22, "change": 0.21}, "bbbp": {"source": 0.59, "target": 0.88, "change... | drd2+plogp+qed | O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)N2CCOCC2)CC1 | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | {
"plogp": {
"source": -2.9,
"target": 1.07,
"change": 3.97
},
"qed": {
"source": 0.6,
"target": 0.74,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.22,
"change": 0.21
},
"bbbp": {
"source": 0.59,
"target": 0.88,
"change": 0.29
},
"mutagenicity... | 2 | val | seen | CCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 | drd2+plogp+qed |
mumoinstruct:train:c79fe719299d745a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ncccc2Cl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> Clc1cccnc1N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ncccc2Cl)CC1", "properties": {"plogp": {"source": 0.91, "target": 2.21, "change": 1.3}, "qed": {"source": 0.7, "target": 0.86, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.45, "... | drd2+plogp+qed | CN1CCN(c2ncccc2Cl)CC1 | Clc1cccnc1N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.91,
"target": 2.21,
"change": 1.3
},
"qed": {
"source": 0.7,
"target": 0.86,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 1 | val | seen | Clc1cccnc1N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ceb3924cfdc2b5f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O", "properties": {"plogp": {"source": -1.02, "target": 0.32, "change": 1.34}, "qed": {"source": 0.54, "target": 0.9, "change": 0.36}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.24, "target": 0.82, "change": 0.5... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(C)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.02,
"target": 0.32,
"change": 1.34
},
"qed": {
"source": 0.54,
"target": 0.9,
"change": 0.36
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 5 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:196544bbda811622 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 </SMILES> | {"source_smiles": "CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": 0.35, "target": 1.62, "change": 1.27}, "qed": {"source": 0.38, "target": 0.49, "change": 0.11}, "drd2": {"source": 0.42, "target": 0.92, "change": 0.5}, "bbbp": {"source": 0.36, "target": 0.7... | drd2+plogp+qed | CS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | {
"plogp": {
"source": 0.35,
"target": 1.62,
"change": 1.27
},
"qed": {
"source": 0.38,
"target": 0.49,
"change": 0.11
},
"drd2": {
"source": 0.42,
"target": 0.92,
"change": 0.5
},
"bbbp": {
"source": 0.36,
"target": 0.74,
"change": 0.38
},
"mutagenicity... | 0 | val | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:433660f8a7526e0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCN(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1", "properties": {"plogp": {"source": 1.04, "target": 2.12, "change": 1.08}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.22, "target": 0.58, "change": 0.36}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0},... | drd2+plogp+qed | CN1CCN(CC(=O)NC2CCC(CCN3CCC(c4cccc5c4OCO5)CC3)CC2)CC1 | CC(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 1.04,
"target": 2.12,
"change": 1.08
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.22,
"target": 0.58,
"change": 0.36
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 4 | val | seen | CC(C)C(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0dd0501414f8b400 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CC1CCCN1CCc1ccc2nc(C3CC3)ccc2c1 </SMILES> | {"source_smiles": "CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1", "properties": {"plogp": {"source": 0.78, "target": 1.82, "change": 1.04}, "qed": {"source": 0.56, "target": 0.84, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.96, "change": 0.9}, "bbbp": {"source": 0.95, "target": 1.0, "change": 0.05}, "mutagenicity... | drd2+plogp+qed | CC1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1 | CC1CCCN1CCc1ccc2nc(C3CC3)ccc2c1 | {
"plogp": {
"source": 0.78,
"target": 1.82,
"change": 1.04
},
"qed": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.96,
"change": 0.9
},
"bbbp": {
"source": 0.95,
"target": 1,
"change": 0.05
},
"mutagenicity": ... | 2 | val | seen | CC1CCCN1CCc1ccc2nc(C3CC3)ccc2c1 | drd2+plogp+qed |
mumoinstruct:train:a84507ebc46dbc69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> Oc1ccc(CCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 0.8, "change": 1.97}, "qed": {"source": 0.41, "target": 0.65, "change": 0.24}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.74, "target": 0.23, "change": -0.51}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | Oc1ccc(CCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -1.17,
"target": 0.8,
"change": 1.97
},
"qed": {
"source": 0.41,
"target": 0.65,
"change": 0.24
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.74,
"target": 0.23,
"change": -0.51
},
"mutagenicity"... | 1 | val | seen | Oc1ccc(CCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ea3c99f63276d671 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 1.8, "target": 2.88, "change": 1.08}, "qed": {"source": 0.54, "target": 0.68, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.84, "change": 0.77}, "bbbp": {"source": 0.89, "target": 0.96, "c... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 1.8,
"target": 2.88,
"change": 1.08
},
"qed": {
"source": 0.54,
"target": 0.68,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.84,
"change": 0.77
},
"bbbp": {
"source": 0.89,
"target": 0.96,
"change": 0.07
},
"mutagenicity... | 5 | val | seen | O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7ac87e9a751cd031 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.11, "change": 1.38}, "qed": {"source": 0.21, "target": 0.54, "change": 0.33}, "drd2": {"source": 0.49, "target": 0.83, "change": 0.34}, "bbbp": {"source": 0.74, "target":... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.11,
"change": 1.38
},
"qed": {
"source": 0.21,
"target": 0.54,
"change": 0.33
},
"drd2": {
"source": 0.49,
"target": 0.83,
"change": 0.34
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 1 | val | seen | CN(C)Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:edf13937b9ce1c36 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 </SMILES> | {"source_smiles": "CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2", "properties": {"plogp": {"source": -1.48, "target": 2.48, "change": 3.96}, "qed": {"source": 0.42, "target": 0.67, "change": 0.25}, "drd2": {"source": 0.25, "target": 0.53, "change": 0.28}, "bbbp": {"source": 0.9, "target": 0.95, "chang... | drd2+plogp+qed | CS(=O)(=O)Oc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)CC2 | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | {
"plogp": {
"source": -1.48,
"target": 2.48,
"change": 3.96
},
"qed": {
"source": 0.42,
"target": 0.67,
"change": 0.25
},
"drd2": {
"source": 0.25,
"target": 0.53,
"change": 0.28
},
"bbbp": {
"source": 0.9,
"target": 0.95,
"change": 0.05
},
"mutagenicit... | 5 | val | seen | N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)C=Cc3ccc(F)cc3)CC1)C2 | drd2+plogp+qed |
mumoinstruct:train:35c269a4719dff2b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1", "properties": {"plogp": {"source": 0.09, "target": 1.36, "change": 1.27}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "muta... | drd2+plogp+qed | COc1ccccc1N1CCN(C2CCCN(C(=O)CCC(=O)N(C)C)C2)CC1 | COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1 | {
"plogp": {
"source": 0.09,
"target": 1.36,
"change": 1.27
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity":... | 5 | val | seen | COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:85e9d7461bd839dd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1", "properties": {"plogp": {"source": -1.29, "target": -0.24, "change": 1.05}, "qed": {"source": 0.51, "target": 0.64, "change": 0.13}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.61, "target": 0.46, ... | drd2+plogp+qed | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(COS(N)(=O)=O)C4)n3)cc2)CC1 | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 | {
"plogp": {
"source": -1.29,
"target": -0.24,
"change": 1.05
},
"qed": {
"source": 0.51,
"target": 0.64,
"change": 0.13
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.61,
"target": 0.46,
"change": -0.15
},
"mutageni... | 4 | val | seen | CN1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N4CCC(CCO)C4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:31d87da08758562f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 </SMILES> | {"source_smiles": "CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1", "properties": {"plogp": {"source": 0.87, "target": 2.15, "change": 1.28}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.02, "target": 0.31, "change": 0.29}, "bbbp": {"source": 0.87, "target": 0.96, "change": 0.09... | drd2+plogp+qed | CS(=O)(=O)CCNCC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | {
"plogp": {
"source": 0.87,
"target": 2.15,
"change": 1.28
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.02,
"target": 0.31,
"change": 0.29
},
"bbbp": {
"source": 0.87,
"target": 0.96,
"change": 0.09
},
"mutagenicit... | 0 | val | seen | O=C(C=CCN1CCC(F)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 | drd2+plogp+qed |
mumoinstruct:train:31635fbcca593334 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O", "properties": {"plogp": {"source": -1.97, "target": 0.32, "change": 2.29}, "qed": {"source": 0.36, "target": 0.9, "change": 0.54}, "drd2": {"source": 0.01, "target": 0.24, "change": 0.23}, "bbbp": {"source": 0.24, "target": 0.82, "change... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(=O)O)C(N)=O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.97,
"target": 0.32,
"change": 2.29
},
"qed": {
"source": 0.36,
"target": 0.9,
"change": 0.54
},
"drd2": {
"source": 0.01,
"target": 0.24,
"change": 0.23
},
"bbbp": {
"source": 0.24,
"target": 0.82,
"change": 0.58
},
"mutagenicit... | 0 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:bc286c8b2844e850 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.16, "change": 1.43}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.62, "target": 0.85, "change": 0.23}, "mutage... | drd2+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.16,
"change": 1.43
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.62,
"target": 0.85,
"change": 0.23
},
"mutagenici... | 5 | val | seen | CCc1ncnc(N2CCN(C3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:22f3c36feceacbc8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCN1CCN(C(=O)c2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(CCN1CCN(C(=O)c2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.22, "target": 2.4, "change": 2.18}, "qed": {"source": 0.61, "target": 0.72, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.34, "change": 0.34}, "bbbp": {"source": 0.9, "target": 0.97, "change": 0.07}, "mutagenicity": {"sour... | drd2+plogp+qed | O=C(CCN1CCN(C(=O)c2ccccc2)CC1)NO | O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 0.22,
"target": 2.4,
"change": 2.18
},
"qed": {
"source": 0.61,
"target": 0.72,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.34,
"change": 0.34
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity": {... | 5 | val | seen | O=C(CCN1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:67661c835a8f4fff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 </SMILES> | {"source_smiles": "CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1", "properties": {"plogp": {"source": 1.17, "target": 2.24, "change": 1.07}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.31, "change": 0.28}, "bbbp": {"source": 0.84, "target": 0.91, "change... | drd2+plogp+qed | CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)c1 | CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | {
"plogp": {
"source": 1.17,
"target": 2.24,
"change": 1.07
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.31,
"change": 0.28
},
"bbbp": {
"source": 0.84,
"target": 0.91,
"change": 0.07
},
"mutagenicit... | 4 | val | seen | CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 | drd2+plogp+qed |
mumoinstruct:train:c4c9232fc488bdf2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -2.9, "target": -1.83, "change": 1.07}, "qed": {"source": 0.38, "target": 0.53, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.63, "change": 0.57}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0... | drd2+plogp+qed | c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 | Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | {
"plogp": {
"source": -2.9,
"target": -1.83,
"change": 1.07
},
"qed": {
"source": 0.38,
"target": 0.53,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.63,
"change": 0.57
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenici... | 2 | val | seen | Brc1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b88b2979f345e3cc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CC1CC2CCN1CC2)c1cc2ccccc2c2cc(Br)ccc12 </SMILES> | {"source_smiles": "OC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12", "properties": {"plogp": {"source": -0.72, "target": 1.22, "change": 1.94}, "qed": {"source": 0.44, "target": 0.56, "change": 0.12}, "drd2": {"source": 0.07, "target": 0.74, "change": 0.67}, "bbbp": {"source": 0.9, "target": 0.98, "change": 0.08}, "mutage... | drd2+plogp+qed | OC(CC1CC2CCC(CC2)C1)c1cc2ccccc2c2cc(Br)ccc12 | OC(CC1CC2CCN1CC2)c1cc2ccccc2c2cc(Br)ccc12 | {
"plogp": {
"source": -0.72,
"target": 1.22,
"change": 1.94
},
"qed": {
"source": 0.44,
"target": 0.56,
"change": 0.12
},
"drd2": {
"source": 0.07,
"target": 0.74,
"change": 0.67
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicit... | 0 | val | seen | OC(CC1CC2CCN1CC2)c1cc2ccccc2c2cc(Br)ccc12 | drd2+plogp+qed |
mumoinstruct:train:097612674d379f3e | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)N1CCN(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": 1.08, "change": 2.42}, "qed": {"source": 0.73, "target": 0.89, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.32, "change": 0.22}, "bbbp": {"source": 0.22, "target": 0.63, "change": 0.41}, "mut... | drd2+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.08,
"change": 2.42
},
"qed": {
"source": 0.73,
"target": 0.89,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.32,
"change": 0.22
},
"bbbp": {
"source": 0.22,
"target": 0.63,
"change": 0.41
},
"mutagenicit... | 4 | val | seen | CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:eca559ed46e9cfda | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2S(C)(=O)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2S(C)(=O)=O)CC1", "properties": {"plogp": {"source": -0.5, "target": 0.73, "change": 1.23}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.74, "target": 0.89, "cha... | drd2+plogp+qed | CN1CCC(Nc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2S(C)(=O)=O)CC1 | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | {
"plogp": {
"source": -0.5,
"target": 0.73,
"change": 1.23
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"mutagenicit... | 5 | val | seen | CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CCOC4)n3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4b4fee1960dbb9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -18.82, "change": 9.99}, "qed": {"source": 0.26, "target": 0.58, "change": 0.32}, "drd2": {"source": 0.04, "target": 0.91, "change": 0.87}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -18.82,
"change": 9.99
},
"qed": {
"source": 0.26,
"target": 0.58,
"change": 0.32
},
"drd2": {
"source": 0.04,
"target": 0.91,
"change": 0.87
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 4 | val | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:568a3d1f55859037 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1", "properties": {"plogp": {"source": -1.15, "target": 0.02, "change": 1.17}, "qed": {"source": 0.62, "target": 0.79, "change": 0.17}, "drd2": {"source": 0.11, "target": 0.38, "change": 0.27}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutagenicity"... | drd2+plogp+qed | CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1 | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -1.15,
"target": 0.02,
"change": 1.17
},
"qed": {
"source": 0.62,
"target": 0.79,
"change": 0.17
},
"drd2": {
"source": 0.11,
"target": 0.38,
"change": 0.27
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 1 | val | seen | COC(=O)C1C(c2ccc(-c3ccsc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:68c218ea2aa22497 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCc1cncnc1N1CCC(NCc2ccc(O)cc2)CC1 </SMILES> | {"source_smiles": "CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1", "properties": {"plogp": {"source": -0.46, "target": 1.36, "change": 1.82}, "qed": {"source": 0.68, "target": 0.85, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.26, "change": 0.2}, "bbbp": {"source": 0.76, "target": 0.89, "change": 0.13}, "mutagenicity... | drd2+plogp+qed | CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1 | CCCc1cncnc1N1CCC(NCc2ccc(O)cc2)CC1 | {
"plogp": {
"source": -0.46,
"target": 1.36,
"change": 1.82
},
"qed": {
"source": 0.68,
"target": 0.85,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.26,
"change": 0.2
},
"bbbp": {
"source": 0.76,
"target": 0.89,
"change": 0.13
},
"mutagenicit... | 0 | val | seen | CCCc1cncnc1N1CCC(NCc2ccc(O)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:65fa5ec7964bebf5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -25.66, "change": 3.37}, "qed": {"source": 0.25, "target": 0.5, "change": 0.25}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source": ... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -25.66,
"change": 3.37
},
"qed": {
"source": 0.25,
"target": 0.5,
"change": 0.25
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutageni... | 0 | val | seen | Oc1ccc2c3c1OC1c4[nH]c5c(Br)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:77bd942e200b24f4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1", "properties": {"plogp": {"source": -0.21, "target": 2.95, "change": 3.16}, "qed": {"source": 0.56, "target": 0.83, "change": 0.27}, "drd2": {"source": 0.25, "target": 0.45, "change": 0.2}, "bbbp": {"source": 0.83, "target": 0.98, "change": 0.15},... | drd2+plogp+qed | O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCN(Cc3cccc(O)c3)CC2)cc1 | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": -0.21,
"target": 2.95,
"change": 3.16
},
"qed": {
"source": 0.56,
"target": 0.83,
"change": 0.27
},
"drd2": {
"source": 0.25,
"target": 0.45,
"change": 0.2
},
"bbbp": {
"source": 0.83,
"target": 0.98,
"change": 0.15
},
"mutagenicit... | 1 | val | seen | CCCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6a730a276f4b8a00 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 2.39, "change": 7.27}, "qed": {"source": 0.47, "target": 0.81, "change": 0.34}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.98, "chang... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | {
"plogp": {
"source": -4.88,
"target": 2.39,
"change": 7.27
},
"qed": {
"source": 0.47,
"target": 0.81,
"change": 0.34
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.98,
"change": 0.05
},
"mutagenicity"... | 5 | val | seen | CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4bf19ed914e48df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.21, "change": 1.75}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.48, "change": 0.47}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mutagenicity": {... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.21,
"change": 1.75
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.48,
"change": 0.47
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicit... | 1 | val | seen | O=C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6ae04158d931ac8f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1", "properties": {"plogp": {"source": -2.15, "target": -0.11, "change": 2.04}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.42, "change": 0.41}, "bbbp": {"source": 0.92, "target": 0.84, "change": -0.08}, "mutagenicity... | drd2+plogp+qed | C#CC(O)(C(=O)OC1CN2CCC1CC2)c1ccccc1 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 | {
"plogp": {
"source": -2.15,
"target": -0.11,
"change": 2.04
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.42,
"change": 0.41
},
"bbbp": {
"source": 0.92,
"target": 0.84,
"change": -0.08
},
"mutageni... | 1 | val | seen | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:e5d4d212f5330ff0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 </SMILES> | {"source_smiles": "Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1", "properties": {"plogp": {"source": -0.58, "target": 1.81, "change": 2.39}, "qed": {"source": 0.82, "target": 0.94, "change": 0.12}, "drd2": {"source": 0.03, "target": 0.52, "change": 0.49}, "bbbp": {"source": 0.94, "target": 0.95, "change": 0.01}, "mutagenicity": {"s... | drd2+plogp+qed | Cc1ncsc1C(=O)NC1CCN(CC(N)=O)CC1 | Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 | {
"plogp": {
"source": -0.58,
"target": 1.81,
"change": 2.39
},
"qed": {
"source": 0.82,
"target": 0.94,
"change": 0.12
},
"drd2": {
"source": 0.03,
"target": 0.52,
"change": 0.49
},
"bbbp": {
"source": 0.94,
"target": 0.95,
"change": 0.01
},
"mutagenici... | 2 | val | seen | Cc1ccc(CN2CCC(NC(=O)c3scnc3C)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:392e8a779bfccf1e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.17, "change": 4.82}, "qed": {"source": 0.45, "target": 0.58, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.59, "target": 0.62, "change": 0... | drd2+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | {
"plogp": {
"source": -4.65,
"target": 0.17,
"change": 4.82
},
"qed": {
"source": 0.45,
"target": 0.58,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.59,
"target": 0.62,
"change": 0.03
},
"mutagenici... | 5 | val | seen | Cc1ccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)o1 | drd2+plogp+qed |
mumoinstruct:train:c3f1f7840f4b7230 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1c(C(=O)NCC2CCCN2C2C3CC4CC(C3)CC2C4)cc(Br)c2ccccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COc1c(C(=O)NCC2CCCN2C2CCC2)cc(Br)c2ccccc12 </SMILES> | {"source_smiles": "COc1c(C(=O)NCC2CCCN2C2C3CC4CC(C3)CC2C4)cc(Br)c2ccccc12", "properties": {"plogp": {"source": -6.13, "target": 1.75, "change": 7.88}, "qed": {"source": 0.58, "target": 0.79, "change": 0.21}, "drd2": {"source": 0.13, "target": 1.0, "change": 0.87}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04... | drd2+plogp+qed | COc1c(C(=O)NCC2CCCN2C2C3CC4CC(C3)CC2C4)cc(Br)c2ccccc12 | COc1c(C(=O)NCC2CCCN2C2CCC2)cc(Br)c2ccccc12 | {
"plogp": {
"source": -6.13,
"target": 1.75,
"change": 7.88
},
"qed": {
"source": 0.58,
"target": 0.79,
"change": 0.21
},
"drd2": {
"source": 0.13,
"target": 1,
"change": 0.87
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity"... | 5 | val | seen | COc1c(C(=O)NCC2CCCN2C2CCC2)cc(Br)c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:293c1d7e38dae393 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O", "properties": {"plogp": {"source": -1.93, "target": -0.6, "change": 1.33}, "qed": {"source": 0.36, "target": 0.78, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.26, "target": 0.69, "chang... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC(CC(N)=O)C(=O)O | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | {
"plogp": {
"source": -1.93,
"target": -0.6,
"change": 1.33
},
"qed": {
"source": 0.36,
"target": 0.78,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.26,
"target": 0.69,
"change": 0.43
},
"mutagenici... | 1 | val | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN | drd2+plogp+qed |
mumoinstruct:train:6f8b18155c926445 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -0.83, "target": 0.33, "change": 1.16}, "qed": {"source": 0.65, "target": 0.76, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.3, "change": 0.29}, "bbbp": {"source": 0.84, "target": 0.6, "change": -0.24}, "mutagen... | drd2+plogp+qed | CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -0.83,
"target": 0.33,
"change": 1.16
},
"qed": {
"source": 0.65,
"target": 0.76,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.3,
"change": 0.29
},
"bbbp": {
"source": 0.84,
"target": 0.6,
"change": -0.24
},
"mutagenicit... | 4 | val | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | drd2+plogp+qed |
mumoinstruct:train:e36b66adf85ca557 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 3.6, "change": 3.91}, "qed": {"source": 0.3, "target": 0.58, "change": 0.28}, "drd2": {"source": 0.2, "target": 0.98, "change": 0.78}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -0.31,
"target": 3.6,
"change": 3.91
},
"qed": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"drd2": {
"source": 0.2,
"target": 0.98,
"change": 0.78
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity"... | 0 | val | seen | COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f80ab64b7e4a1315 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCC(O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCC(O)CC1", "properties": {"plogp": {"source": -0.03, "target": 1.01, "change": 1.04}, "qed": {"source": 0.43, "target": 0.69, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.3, "change": 0.26}, "bbbp": {"source": 0.37, "target": 0.52, "change": 0.15}, "mut... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCC(O)CC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.03,
"target": 1.01,
"change": 1.04
},
"qed": {
"source": 0.43,
"target": 0.69,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.3,
"change": 0.26
},
"bbbp": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"mutagenicit... | 4 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:65fab281386c898d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.6, "change": 1.66}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.64, "change": 0.61}, "bbbp": {"source": 0.18, "target": 0.34, "chang... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.6,
"change": 1.66
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.64,
"change": 0.61
},
"bbbp": {
"source": 0.18,
"target": 0.34,
"change": 0.16
},
"mutagenicity... | 1 | val | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6b994061a7e8ba4a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.2, "change": 1.48}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.63, "change": 0.6}, "bbbp": {"source": 0.76, "target": 0.79, "ch... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.68,
"target": -20.2,
"change": 1.48
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.63,
"change": 0.6
},
"bbbp": {
"source": 0.76,
"target": 0.79,
"change": 0.03
},
"mutagenic... | 1 | val | seen | O=C(Cc1ccncc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:f529db46649c3f84 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1", "properties": {"plogp": {"source": -0.03, "target": 1.01, "change": 1.04}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.3, "change": 0.24}, "bbbp": {"source": 0.3, "target": 0.52, "change": 0.22}, "mutageni... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)N1CCOCC1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.03,
"target": 1.01,
"change": 1.04
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.3,
"change": 0.24
},
"bbbp": {
"source": 0.3,
"target": 0.52,
"change": 0.22
},
"mutagenicity"... | 4 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ff487a4e1020c289 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CO)NCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(CO)NCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.43, "target": 1.01, "change": 2.44}, "qed": {"source": 0.44, "target": 0.69, "change": 0.25}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.56, "target": 0.52, "change": -0.04}, "mutagenicity": {"source":... | drd2+plogp+qed | O=C(CO)NCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.43,
"target": 1.01,
"change": 2.44
},
"qed": {
"source": 0.44,
"target": 0.69,
"change": 0.25
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.56,
"target": 0.52,
"change": -0.04
},
"mutagenicity":... | 0 | val | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:39ff3b38a43c648d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> N#Cc1cccc(C23CCC(N(CCN4CCC(O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 </SMILES> | {"source_smiles": "N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1", "properties": {"plogp": {"source": -1.78, "target": 0.71, "change": 2.49}, "qed": {"source": 0.48, "target": 0.6, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.43, "change": 0.35}, "bbbp": {"source": 0.91, "target": 0.86, "cha... | drd2+plogp+qed | N#Cc1cccc(C23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | N#Cc1cccc(C23CCC(N(CCN4CCC(O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | {
"plogp": {
"source": -1.78,
"target": 0.71,
"change": 2.49
},
"qed": {
"source": 0.48,
"target": 0.6,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.43,
"change": 0.35
},
"bbbp": {
"source": 0.91,
"target": 0.86,
"change": -0.05
},
"mutagenici... | 4 | val | seen | N#Cc1cccc(C23CCC(N(CCN4CCC(O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1 | drd2+plogp+qed |
mumoinstruct:train:ee5324044d1b3db0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CCCCC1[NH+]1CC2CCCCN2CC1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccc(C2CCCCC2[NH+]2CC3CCCCN3CC2C)cc1 </SMILES> | {"source_smiles": "CC1CCCCC1[NH+]1CC2CCCCN2CC1C", "properties": {"plogp": {"source": -2.55, "target": -1.01, "change": 1.54}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.26, "change": 0.25}, "bbbp": {"source": 0.89, "target": 0.92, "change": 0.03}, "mutagenicity": {"sou... | drd2+plogp+qed | CC1CCCCC1[NH+]1CC2CCCCN2CC1C | Cc1ccc(C2CCCCC2[NH+]2CC3CCCCN3CC2C)cc1 | {
"plogp": {
"source": -2.55,
"target": -1.01,
"change": 1.54
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.26,
"change": 0.25
},
"bbbp": {
"source": 0.89,
"target": 0.92,
"change": 0.03
},
"mutagenic... | 4 | val | seen | Cc1ccc(C2CCCCC2[NH+]2CC3CCCCN3CC2C)cc1 | drd2+plogp+qed |
mumoinstruct:train:1284797d63838d19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CC(=O)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1", "properties": {"plogp": {"source": 1.4, "target": 2.46, "change": 1.06}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.34, "target": 0.96, "change": 0.62}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "m... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1 | CC(=O)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1 | {
"plogp": {
"source": 1.4,
"target": 2.46,
"change": 1.06
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.34,
"target": 0.96,
"change": 0.62
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenicity... | 0 | val | seen | CC(=O)NC1CCC(CCN2CCC(c3cccc4occc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c77787636d46a295 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.83, "target": 1.18, "change": 20.01}, "qed": {"source": 0.55, "target": 0.71, "change": 0.16}, "drd2": {"source": 0.25, "target": 0.74, "change": 0.49}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccccc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.83,
"target": 1.18,
"change": 20.01
},
"qed": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"drd2": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutageni... | 5 | val | seen | C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:583d01ca00713e3d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O </SMILES> | {"source_smiles": "COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O", "properties": {"plogp": {"source": 1.57, "target": 2.84, "change": 1.27}, "qed": {"source": 0.28, "target": 0.43, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.26, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.93, "... | drd2+plogp+qed | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(Nc4cnc(N5CCC(N)C5)nc4)c3c2)cc(Cl)c1O | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | {
"plogp": {
"source": 1.57,
"target": 2.84,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.43,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.26,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.93,
"change": 0.48
},
"mutagenicit... | 2 | val | seen | COc1cc(-c2ccc3ncc(C(=O)C4CC4)c(NCC4CCN(C)CC4)c3c2)cc(Cl)c1O | drd2+plogp+qed |
mumoinstruct:train:751333f38dfbfab8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 1.72, "change": 1.66}, "qed": {"source": 0.46, "target": 0.67, "change": 0.21}, "drd2": {"source": 0.42, "target": 0.99, "change": 0.57}, "bbbp": {"source": 0.7, "target... | drd2+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 1.72,
"change": 1.66
},
"qed": {
"source": 0.46,
"target": 0.67,
"change": 0.21
},
"drd2": {
"source": 0.42,
"target": 0.99,
"change": 0.57
},
"bbbp": {
"source": 0.7,
"target": 0.96,
"change": 0.26
},
"mutagenicity... | 0 | val | seen | CN1CCC1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a7e84edfb39c42d9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(C1)CC(NC(=O)C1CC1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(C1)CC(NC(=O)C1CC1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -6.25, "target": 2.56, "change": 8.81}, "qed": {"source": 0.26, "target": 0.52, "change": 0.26}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source"... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(C1)CC(NC(=O)C1CC1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -6.25,
"target": 2.56,
"change": 8.81
},
"qed": {
"source": 0.26,
"target": 0.52,
"change": 0.26
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.78,
"target": 0.83,
"change": 0.05
},
"mutagenici... | 0 | val | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:b5fd1eeecc485376 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1", "properties": {"plogp": {"source": -0.07, "target": 0.93, "change": 1.0}, "qed": {"source": 0.42, "target": 0.62, "change": 0.2}, "drd2": {"source": 0.21, "target": 0.56, "change": 0.35}, "bbbp": {"source": 0.62, "target": 0.82, "change... | drd2+plogp+qed | O=[N+]([O-])c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | {
"plogp": {
"source": -0.07,
"target": 0.93,
"change": 1
},
"qed": {
"source": 0.42,
"target": 0.62,
"change": 0.2
},
"drd2": {
"source": 0.21,
"target": 0.56,
"change": 0.35
},
"bbbp": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"mutagenicity": ... | 0 | val | seen | CC(C)(C)c1ccc(N2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:48ced8fa23ea075c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": -7.32, "target": 1.32, "change": 8.64}, "qed": {"source": 0.6, "target": 0.77, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.39, "change": 0.33}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagen... | drd2+plogp+qed | c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 | NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": -7.32,
"target": 1.32,
"change": 8.64
},
"qed": {
"source": 0.6,
"target": 0.77,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.39,
"change": 0.33
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity":... | 0 | val | seen | NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:3159b87fc8cad87b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(CCc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.88, "target": -18.82, "change": 2.06}, "qed": {"source": 0.51, "target": 0.62, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.93, "target": 0.91, "chan... | drd2+plogp+qed | COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(CCc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -20.88,
"target": -18.82,
"change": 2.06
},
"qed": {
"source": 0.51,
"target": 0.62,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.93,
"target": 0.91,
"change": -0.02
},
"mutage... | 5 | val | seen | O=C(CCc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:7dc8ca5cff467397 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": 0.08, "target": 1.6, "change": 1.52}, "qed": {"source": 0.52, "target": 0.68, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.67, "target": 0.93, "change": 0.26}, "... | drd2+plogp+qed | O=C(NCc1cccnc1)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": 0.08,
"target": 1.6,
"change": 1.52
},
"qed": {
"source": 0.52,
"target": 0.68,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenicity": ... | 1 | val | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ca5741d50feb0f27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(CF)CC1c1cccnc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a ... | <SMILES> CN1CC(Cc2ccccc2)CC1c1cccnc1 </SMILES> | {"source_smiles": "CN1CC(CF)CC1c1cccnc1", "properties": {"plogp": {"source": -0.58, "target": 1.03, "change": 1.61}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.23, "change": 0.2}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": 0.22... | drd2+plogp+qed | CN1CC(CF)CC1c1cccnc1 | CN1CC(Cc2ccccc2)CC1c1cccnc1 | {
"plogp": {
"source": -0.58,
"target": 1.03,
"change": 1.61
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.23,
"change": 0.2
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 2 | val | seen | CN1CC(Cc2ccccc2)CC1c1cccnc1 | drd2+plogp+qed |
mumoinstruct:train:4b4fee1960dbb9ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.22, "change": 9.59}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.44, "change": 0.4}, "bbbp": {"source": 0.5... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.22,
"change": 9.59
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.44,
"change": 0.4
},
"bbbp": {
"source": 0.57,
"target": 0.79,
"change": 0.22
},
"mutageni... | 4 | val | seen | C[N+](C)(C)CCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:d6d26396dffdabe8 | 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 DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -18.79, "change": 2.81}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | {
"plogp": {
"source": -21.6,
"target": -18.79,
"change": 2.81
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 1 | val | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.88, "change": 2.68}, "qed": {"source": 0.42, "target": 0.84, "change": 0.42}, "drd2": {"source": 0.01, "target": 0.37, "change": 0.36}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.88,
"change": 2.68
},
"qed": {
"source": 0.42,
"target": 0.84,
"change": 0.42
},
"drd2": {
"source": 0.01,
"target": 0.37,
"change": 0.36
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity... | 2 | val | seen | O=C(Cc1c(Cl)cccc1Cl)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b324d10a9b6a335d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CN(C)C=C1C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21 </SMILES> | {"source_smiles": "CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21", "properties": {"plogp": {"source": 1.36, "target": 2.45, "change": 1.09}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.02, "target": 0.27, "change": 0.25}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutagenicit... | drd2+plogp+qed | CN(C)C=C1C(=O)N(c2cccc(C=O)c2)c2ccccc21 | CN(C)C=C1C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21 | {
"plogp": {
"source": 1.36,
"target": 2.45,
"change": 1.09
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.02,
"target": 0.27,
"change": 0.25
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 1 | val | seen | CN(C)C=C1C(=O)N(c2cc(Cl)cc(Cl)c2)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:f7b1ad113cd39443 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCCn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 </SMILES> | {"source_smiles": "CC(=O)NCCn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1", "properties": {"plogp": {"source": -2.57, "target": -1.37, "change": 1.2}, "qed": {"source": 0.58, "target": 0.78, "change": 0.2}, "drd2": {"source": 0.03, "target": 0.25, "change": 0.22}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.... | drd2+plogp+qed | CC(=O)NCCn1cc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cn1 | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | {
"plogp": {
"source": -2.57,
"target": -1.37,
"change": 1.2
},
"qed": {
"source": 0.58,
"target": 0.78,
"change": 0.2
},
"drd2": {
"source": 0.03,
"target": 0.25,
"change": 0.22
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicit... | 2 | val | seen | CN1Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2C1 | drd2+plogp+qed |
mumoinstruct:train:f91f9c9ef6cea684 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C </SMILES> | {"source_smiles": "COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1", "properties": {"plogp": {"source": 0.37, "target": 1.44, "change": 1.07}, "qed": {"source": 0.29, "target": 0.41, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.22, "target"... | drd2+plogp+qed | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C(=O)N1CCC(O)CC1 | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | {
"plogp": {
"source": 0.37,
"target": 1.44,
"change": 1.07
},
"qed": {
"source": 0.29,
"target": 0.41,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.78,
"change": 0.56
},
"mutagenicit... | 4 | val | seen | COc1cccc(F)c1CN1CC(NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCC1C | drd2+plogp+qed |
mumoinstruct:train:615156f3e39aa767 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cccccc2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> O=c1cccccc1N1CCN(CCc2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cccccc2=O)CC1", "properties": {"plogp": {"source": -3.03, "target": -1.83, "change": 1.2}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.78, "change": 0.78}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.2... | drd2+plogp+qed | CN1CCN(c2cccccc2=O)CC1 | O=c1cccccc1N1CCN(CCc2ccccc2)CC1 | {
"plogp": {
"source": -3.03,
"target": -1.83,
"change": 1.2
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.78,
"change": 0.78
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {... | 0 | val | seen | O=c1cccccc1N1CCN(CCc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:1f87dceb54f191f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": -0.07, "target": 1.6, "change": 1.67}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.15, "target": 0.49, "change": 0.34}, "bbbp": {"source": 0.91, "target": 0.93, "ch... | drd2+plogp+qed | CCC(NS(C)(=O)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | {
"plogp": {
"source": -0.07,
"target": 1.6,
"change": 1.67
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.15,
"target": 0.49,
"change": 0.34
},
"bbbp": {
"source": 0.91,
"target": 0.93,
"change": 0.02
},
"mutagenicity... | 2 | val | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:68f60b8665aad67e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.05, "target": 1.14, "change": 1.09}, "qed": {"source": 0.69, "target": 0.89, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.7, "change": 0.65}, "bbbp": {"source": 0.88, "target": 0.99, "change": 0.11}, "mutagenicity"... | drd2+plogp+qed | COc1ccc(-c2nnnn2C)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.05,
"target": 1.14,
"change": 1.09
},
"qed": {
"source": 0.69,
"target": 0.89,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.7,
"change": 0.65
},
"bbbp": {
"source": 0.88,
"target": 0.99,
"change": 0.11
},
"mutagenicity"... | 1 | val | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:9f8cf0d51be6ddb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)C1", "properties": {"plogp": {"source": 0.72, "target": 2.08, "change": 1.36}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.22, "target": 0.98, "change": 0.76}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0},... | drd2+plogp+qed | COC1CCC(CC(=O)NC2CCC(CCN3CCN(c4cccc5c4OCO5)CC3)CC2)C1 | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.72,
"target": 2.08,
"change": 1.36
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.22,
"target": 0.98,
"change": 0.76
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity":... | 2 | val | seen | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:f27e62c9459b4092 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4cc([N+](=O)[O-])c(=O)ccc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC12CCC3c4cc(F)ccc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4cc([N+](=O)[O-])c(=O)ccc4CCC3C1CCC2O", "properties": {"plogp": {"source": -3.87, "target": 0.7, "change": 4.57}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.4, "change": 0.38}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutag... | drd2+plogp+qed | CC12CCC3c4cc([N+](=O)[O-])c(=O)ccc4CCC3C1CCC2O | CC12CCC3c4cc(F)ccc4CCC3C1CCC2O | {
"plogp": {
"source": -3.87,
"target": 0.7,
"change": 4.57
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.4,
"change": 0.38
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 4 | val | seen | CC12CCC3c4cc(F)ccc4CCC3C1CCC2O | drd2+plogp+qed |
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