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:706ac67febe14fc4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.92, "target": 3.35, "change": 1.43}, "qed": {"source": 0.31, "target": 0.44, "change": 0.13}, "drd2": {"source": 0.26, "target": 0.83, "change": 0.57}, "bbbp": {"source": 0.55, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc6[nH]c(=O)c(=O)[nH]c56)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.92,
"target": 3.35,
"change": 1.43
},
"qed": {
"source": 0.31,
"target": 0.44,
"change": 0.13
},
"drd2": {
"source": 0.26,
"target": 0.83,
"change": 0.57
},
"bbbp": {
"source": 0.55,
"target": 0.94,
"change": 0.39
},
"mutagenicit... | 5 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccsc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:8bed32cdb3c10964 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "properties": {"plogp": {"source": 1.66, "target": 2.67, "change": 1.01}, "qed": {"source": 0.24, "target": 0.35, "change": 0.11}, "drd2": {"source": 0.38, "target": 0.97, "change": 0.59}, "bbbp": {"source": 0.36, "target": 0.57, "ch... | drd2+plogp+qed | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 1.66,
"target": 2.67,
"change": 1.01
},
"qed": {
"source": 0.24,
"target": 0.35,
"change": 0.11
},
"drd2": {
"source": 0.38,
"target": 0.97,
"change": 0.59
},
"bbbp": {
"source": 0.36,
"target": 0.57,
"change": 0.21
},
"mutagenicit... | 2 | train | seen | O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:34db4bc27d932c09 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc([N+](=O)[O-])cc3C1(C)CCN2CC1CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1ccc(Nc2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1 </SMILES> | {"source_smiles": "CC1C2Cc3ccc([N+](=O)[O-])cc3C1(C)CCN2CC1CC1", "properties": {"plogp": {"source": -0.43, "target": 1.26, "change": 1.69}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.46, "target": 0.8, "change": 0.34}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenici... | drd2+plogp+qed | CC1C2Cc3ccc([N+](=O)[O-])cc3C1(C)CCN2CC1CC1 | Cc1ccc(Nc2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1 | {
"plogp": {
"source": -0.43,
"target": 1.26,
"change": 1.69
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.46,
"target": 0.8,
"change": 0.34
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | Cc1ccc(Nc2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1 | drd2+plogp+qed |
mumoinstruct:train:c32c20f0c976db60 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccn2cc(CN3CCN(Cc4cn5ccccc5[nH+]4)CC3)[nH+]c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> Cc1ccccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 </SMILES> | {"source_smiles": "c1ccn2cc(CN3CCN(Cc4cn5ccccc5[nH+]4)CC3)[nH+]c2c1", "properties": {"plogp": {"source": -2.1, "target": 0.1, "change": 2.2}, "qed": {"source": 0.56, "target": 0.74, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.45, "change": 0.41}, "bbbp": {"source": 0.78, "target": 0.97, "change": 0.19}, "muta... | drd2+plogp+qed | c1ccn2cc(CN3CCN(Cc4cn5ccccc5[nH+]4)CC3)[nH+]c2c1 | Cc1ccccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 | {
"plogp": {
"source": -2.1,
"target": 0.1,
"change": 2.2
},
"qed": {
"source": 0.56,
"target": 0.74,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.45,
"change": 0.41
},
"bbbp": {
"source": 0.78,
"target": 0.97,
"change": 0.19
},
"mutagenicity"... | 5 | train | seen | Cc1ccccc1N1CCN(Cc2cn3ccccc3[nH+]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:18536414dcb704d1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.89, "change": 5.85}, "qed": {"source": 0.63, "target": 0.91, "change": 0.28}, "drd2": {"source": 0.09, "target": 0.76, "change": 0.67}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO | {
"plogp": {
"source": -6.74,
"target": -0.89,
"change": 5.85
},
"qed": {
"source": 0.63,
"target": 0.91,
"change": 0.28
},
"drd2": {
"source": 0.09,
"target": 0.76,
"change": 0.67
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenic... | 2 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCO | drd2+plogp+qed |
mumoinstruct:train:174c2962dbd53eac | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penaliz... | <SMILES> CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -27.84, "target": -18.13, "change": 9.71}, "qed": {"source": 0.35, "target": 0.45, "change": 0.1}, "drd2": {"source": 0.04, "target": 0.62, "change": 0.58}, "bbbp": {"source": 0.73,... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.13,
"change": 9.71
},
"qed": {
"source": 0.35,
"target": 0.45,
"change": 0.1
},
"drd2": {
"source": 0.04,
"target": 0.62,
"change": 0.58
},
"bbbp": {
"source": 0.73,
"target": 0.94,
"change": 0.21
},
"mutageni... | 1 | train | seen | CC(C)Cc1[nH]c2c(c1-c1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:92bd4974a4dbbce5 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -1.98, "target": -0.76, "change": 1.22}, "qed": {"source": 0.49, "target": 0.69, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.85, "target": 0.99, "c... | drd2+plogp+qed | O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CC(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -1.98,
"target": -0.76,
"change": 1.22
},
"qed": {
"source": 0.49,
"target": 0.69,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenici... | 2 | train | seen | CC(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:b3e2ba5e914fc6b9 | 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-c2cc([N+](=O)[O-])cn2C)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-c2cccc(F)c2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.16, "change": 1.27}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.19, "target": 0.33, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.16,
"change": 1.27
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.19,
"target": 0.33,
"change": 0.14
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cccc(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:fbb9cdfe1dd3f8ff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21", "properties": {"plogp": {"source": -0.25, "target": 1.2, "change": 1.45}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.22, "target": 0.62, "change": 0.4}, "bbbp": {"source": 0.9, "target": 0.97, "chang... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccc4nsnc4n3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | {
"plogp": {
"source": -0.25,
"target": 1.2,
"change": 1.45
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.22,
"target": 0.62,
"change": 0.4
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity"... | 4 | train | seen | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | drd2+plogp+qed |
mumoinstruct:train:63709e79d13e7abc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -18.97, "change": 2.43}, "qed": {"source": 0.29, "target": 0.58, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.62, "target": 0.89,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | {
"plogp": {
"source": -21.4,
"target": -18.97,
"change": 2.43
},
"qed": {
"source": 0.29,
"target": 0.58,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.62,
"target": 0.89,
"change": 0.27
},
"mutageni... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(C(F)(F)F)cc1 | drd2+plogp+qed |
mumoinstruct:train:f026410803b634b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.51, "change": 1.5}, "qed": {"source": 0.25, "target": 0.59, "change": 0.34}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.5, "target": 0.... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.51,
"change": 1.5
},
"qed": {
"source": 0.25,
"target": 0.59,
"change": 0.34
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.5,
"target": 0.91,
"change": 0.41
},
"mutagenici... | 2 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:822e51451cede874 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2", "properties": {"plogp": {"source": -1.97, "target": 0.16, "change": 2.13}, "qed": {"source": 0.67, "target": 0.89, "change": 0.22}, "drd2": {"source": 0.11, "target": 0.97, "change": 0.86}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "m... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2 | {
"plogp": {
"source": -1.97,
"target": 0.16,
"change": 2.13
},
"qed": {
"source": 0.67,
"target": 0.89,
"change": 0.22
},
"drd2": {
"source": 0.11,
"target": 0.97,
"change": 0.86
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity"... | 0 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2 | drd2+plogp+qed |
mumoinstruct:train:151d086e20198121 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC(Cc2c[nH]cn2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain... | <SMILES> c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 </SMILES> | {"source_smiles": "CCN1CCC(Cc2c[nH]cn2)CC1", "properties": {"plogp": {"source": 0.22, "target": 1.5, "change": 1.28}, "qed": {"source": 0.79, "target": 0.91, "change": 0.12}, "drd2": {"source": 0.13, "target": 0.62, "change": 0.49}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "mutagenicity": {"source": 0.... | drd2+plogp+qed | CCN1CCC(Cc2c[nH]cn2)CC1 | c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 | {
"plogp": {
"source": 0.22,
"target": 1.5,
"change": 1.28
},
"qed": {
"source": 0.79,
"target": 0.91,
"change": 0.12
},
"drd2": {
"source": 0.13,
"target": 0.62,
"change": 0.49
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:f93aae55e700beba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(O)C(F)(F)F </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.53, "change": 6.23}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.92, "change": 0.88}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(O)C(F)(F)F | {
"plogp": {
"source": -4.7,
"target": 1.53,
"change": 6.23
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.92,
"change": 0.88
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C(O)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:0a350068af552569 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.23, "target": 0.47, "change": 1.7}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.51, "change": 0.5}, "bbbp": {"source": 0.47, "target": 0.66, "change": 0.... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.23,
"target": 0.47,
"change": 1.7
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.51,
"change": 0.5
},
"bbbp": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"mutagenicity"... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:c4aa13a8311d8e0a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCN2CC1Cc1ccc(N)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only cont... | <SMILES> Nc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 </SMILES> | {"source_smiles": "C=CCN1CCN2CC1Cc1ccc(N)cc12", "properties": {"plogp": {"source": -8.74, "target": -1.4, "change": 7.34}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.37, "target": 0.67, "change": 0.3}, "bbbp": {"source": 0.99, "target": 1.0, "change": 0.01}, "mutagenicity": {"source": ... | drd2+plogp+qed | C=CCN1CCN2CC1Cc1ccc(N)cc12 | Nc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 | {
"plogp": {
"source": -8.74,
"target": -1.4,
"change": 7.34
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.37,
"target": 0.67,
"change": 0.3
},
"bbbp": {
"source": 0.99,
"target": 1,
"change": 0.01
},
"mutagenicity": ... | 5 | train | seen | Nc1ccc2c(c1)N1CCN(CC3CC3)C(C2)C1 | drd2+plogp+qed |
mumoinstruct:train:be45ee484834f666 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NC(N)=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 increas... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.09, "target": 2.21, "change": 2.12}, "qed": {"source": 0.44, "target": 0.54, "change": 0.1}, "drd2": {"source": 0.17, "target": 0.38, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.97, "change... | drd2+plogp+qed | CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | {
"plogp": {
"source": 0.09,
"target": 2.21,
"change": 2.12
},
"qed": {
"source": 0.44,
"target": 0.54,
"change": 0.1
},
"drd2": {
"source": 0.17,
"target": 0.38,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicity... | 5 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:c23b90b261051fe4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.9, "target": 2.92, "change": 1.02}, "qed": {"source": 0.3, "target": 0.41, "change": 0.11}, "drd2": {"source": 0.07, "target": 0.45, "change": 0.38}, "bbbp": {"source": 0.37, "target": 0.65, "change": 0.28... | drd2+plogp+qed | O=C(OO)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | {
"plogp": {
"source": 1.9,
"target": 2.92,
"change": 1.02
},
"qed": {
"source": 0.3,
"target": 0.41,
"change": 0.11
},
"drd2": {
"source": 0.07,
"target": 0.45,
"change": 0.38
},
"bbbp": {
"source": 0.37,
"target": 0.65,
"change": 0.28
},
"mutagenicity"... | 0 | train | seen | OC(CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:0ba535c62bdf48ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -2.34, "target": 0.23, "change": 2.57}, "qed": {"source": 0.63, "target": 0.75, "change": 0.12}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mutage... | drd2+plogp+qed | COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -2.34,
"target": 0.23,
"change": 2.57
},
"qed": {
"source": 0.63,
"target": 0.75,
"change": 0.12
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 1 | train | seen | COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:ed4d3f50c2f46ee7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1ccc(O)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CCC12CCN(CCc3ccccc3)CC1Oc1ccc(O)cc12 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1ccc(O)cc12", "properties": {"plogp": {"source": -0.83, "target": 0.73, "change": 1.56}, "qed": {"source": 0.81, "target": 0.93, "change": 0.12}, "drd2": {"source": 0.33, "target": 0.84, "change": 0.51}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenicity": {"sour... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1ccc(O)cc12 | CCC12CCN(CCc3ccccc3)CC1Oc1ccc(O)cc12 | {
"plogp": {
"source": -0.83,
"target": 0.73,
"change": 1.56
},
"qed": {
"source": 0.81,
"target": 0.93,
"change": 0.12
},
"drd2": {
"source": 0.33,
"target": 0.84,
"change": 0.51
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenic... | 1 | train | seen | CCC12CCN(CCc3ccccc3)CC1Oc1ccc(O)cc12 | drd2+plogp+qed |
mumoinstruct:train:d1cc5e22c5fdddbf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 </SMILES> | {"source_smiles": "COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 1.62, "change": 1.04}, "qed": {"source": 0.47, "target": 0.66, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.32, "change": 0.32}, "bbbp": {"source": 0.57, "target": 0.92, "change": 0.3... | drd2+plogp+qed | COc1ccc(CNC(=O)C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3F)CC2)cc1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | {
"plogp": {
"source": 0.58,
"target": 1.62,
"change": 1.04
},
"qed": {
"source": 0.47,
"target": 0.66,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.32,
"change": 0.32
},
"bbbp": {
"source": 0.57,
"target": 0.92,
"change": 0.35
},
"mutagenicity":... | 4 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 | drd2+plogp+qed |
mumoinstruct:train:6963d57b091e58c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1CC(COC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 </SMILES> | {"source_smiles": "C=C1CC(COC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O", "properties": {"plogp": {"source": -20.72, "target": -19.51, "change": 1.21}, "qed": {"source": 0.52, "target": 0.67, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.67, "change": 0.61}, "bbbp": {"source": 0.79, "target": 0.82, "change... | drd2+plogp+qed | C=C1CC(COC2CCC3(O)C4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)OC1=O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | {
"plogp": {
"source": -20.72,
"target": -19.51,
"change": 1.21
},
"qed": {
"source": 0.52,
"target": 0.67,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.67,
"change": 0.61
},
"bbbp": {
"source": 0.79,
"target": 0.82,
"change": 0.03
},
"mutagen... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:2883bc44166f6f43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(N2CC2)C(=O)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> Cc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 </SMILES> | {"source_smiles": "O=C1C=C(N2CC2)C(=O)c2ccccc21", "properties": {"plogp": {"source": 0.41, "target": 1.66, "change": 1.25}, "qed": {"source": 0.64, "target": 0.85, "change": 0.21}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mutagenicity": {"source... | drd2+plogp+qed | O=C1C=C(N2CC2)C(=O)c2ccccc21 | Cc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 | {
"plogp": {
"source": 0.41,
"target": 1.66,
"change": 1.25
},
"qed": {
"source": 0.64,
"target": 0.85,
"change": 0.21
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity":... | 1 | train | seen | Cc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:106c5532d725886e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O </SMILES> | {"source_smiles": "CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O", "properties": {"plogp": {"source": 0.1, "target": 1.32, "change": 1.22}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.07, "target": 0.54, "change": 0.47}, "bbbp": {"source": 0.51, "target": 0.85, "change": 0.34... | drd2+plogp+qed | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | {
"plogp": {
"source": 0.1,
"target": 1.32,
"change": 1.22
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.07,
"target": 0.54,
"change": 0.47
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicity... | 2 | train | seen | CCCc1cccc(C=NNC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O | drd2+plogp+qed |
mumoinstruct:train:ecb27f5dd69a783d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.79, "change": 1.78}, "qed": {"source": 0.69, "target": 0.83, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.38, "change": 0.31}, "bbbp": {"source": 0.84, "target": 0.94, "change": 0.1}, "mutagenici... | drd2+plogp+qed | COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.01,
"target": 1.79,
"change": 1.78
},
"qed": {
"source": 0.69,
"target": 0.83,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.38,
"change": 0.31
},
"bbbp": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"mutagenicity... | 5 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5b8cac50073d6016 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.26, "change": 1.1}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.58, "change": 0.4}, "bbbp": {"source": 0.67, "target": 0.92, "change":... | drd2+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.26,
"change": 1.1
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.58,
"change": 0.4
},
"bbbp": {
"source": 0.67,
"target": 0.92,
"change": 0.25
},
"mutagenicity... | 0 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:390460d0d4108d0e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Fc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 </SMILES> | {"source_smiles": "NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1", "properties": {"plogp": {"source": 0.87, "target": 2.0, "change": 1.13}, "qed": {"source": 0.66, "target": 0.79, "change": 0.13}, "drd2": {"source": 0.38, "target": 0.83, "change": 0.45}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutageni... | drd2+plogp+qed | NC(=O)COc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1 | Fc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | {
"plogp": {
"source": 0.87,
"target": 2,
"change": 1.13
},
"qed": {
"source": 0.66,
"target": 0.79,
"change": 0.13
},
"drd2": {
"source": 0.38,
"target": 0.83,
"change": 0.45
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity":... | 2 | train | seen | Fc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1 | drd2+plogp+qed |
mumoinstruct:train:bf66f299be73afb6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1CCCC(N2CCCC2CO)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only conta... | <SMILES> [NH3+]C1CCCC(N2CCCC2Cc2ccc(O)cc2)C1 </SMILES> | {"source_smiles": "[NH3+]C1CCCC(N2CCCC2CO)C1", "properties": {"plogp": {"source": -3.0, "target": -1.15, "change": 1.85}, "qed": {"source": 0.66, "target": 0.89, "change": 0.23}, "drd2": {"source": 0.02, "target": 0.77, "change": 0.75}, "bbbp": {"source": 0.73, "target": 0.82, "change": 0.09}, "mutagenicity": {"source"... | drd2+plogp+qed | [NH3+]C1CCCC(N2CCCC2CO)C1 | [NH3+]C1CCCC(N2CCCC2Cc2ccc(O)cc2)C1 | {
"plogp": {
"source": -3,
"target": -1.15,
"change": 1.85
},
"qed": {
"source": 0.66,
"target": 0.89,
"change": 0.23
},
"drd2": {
"source": 0.02,
"target": 0.77,
"change": 0.75
},
"bbbp": {
"source": 0.73,
"target": 0.82,
"change": 0.09
},
"mutagenicity... | 2 | train | seen | [NH3+]C1CCCC(N2CCCC2Cc2ccc(O)cc2)C1 | drd2+plogp+qed |
mumoinstruct:train:63da03d5f0b75e77 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C#Cc1ccc(C2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> CN(C)CCC1(c2ccc(Cl)c(Cl)c2)Cc2ccccc2C(=O)O1 </SMILES> | {"source_smiles": "C#Cc1ccc(C2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1", "properties": {"plogp": {"source": 0.64, "target": 1.75, "change": 1.11}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.2, "target": 0.63, "change": 0.43}, "bbbp": {"source": 0.74, "target": 0.88, "change": 0.14}, "mutagenicit... | drd2+plogp+qed | C#Cc1ccc(C2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1 | CN(C)CCC1(c2ccc(Cl)c(Cl)c2)Cc2ccccc2C(=O)O1 | {
"plogp": {
"source": 0.64,
"target": 1.75,
"change": 1.11
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.2,
"target": 0.63,
"change": 0.43
},
"bbbp": {
"source": 0.74,
"target": 0.88,
"change": 0.14
},
"mutagenicity... | 1 | train | seen | CN(C)CCC1(c2ccc(Cl)c(Cl)c2)Cc2ccccc2C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:e72b9ba8452d0a5c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 </SMILES> | {"source_smiles": "CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12", "properties": {"plogp": {"source": -1.98, "target": -0.35, "change": 1.63}, "qed": {"source": 0.73, "target": 0.88, "change": 0.15}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.84, "target": 0.89, "change": 0.05}, "mutag... | drd2+plogp+qed | CC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12 | Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 | {
"plogp": {
"source": -1.98,
"target": -0.35,
"change": 1.63
},
"qed": {
"source": 0.73,
"target": 0.88,
"change": 0.15
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.84,
"target": 0.89,
"change": 0.05
},
"mutagenic... | 1 | train | seen | Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2 | drd2+plogp+qed |
mumoinstruct:train:15cddfd47d48f88b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1", "properties": {"plogp": {"source": 2.61, "target": 3.67, "change": 1.06}, "qed": {"source": 0.62, "target": 0.73, "change": 0.11}, "drd2": {"source": 0.0, "target": 0.98, "change": 0.98}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenic... | drd2+plogp+qed | COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 | COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.61,
"target": 3.67,
"change": 1.06
},
"qed": {
"source": 0.62,
"target": 0.73,
"change": 0.11
},
"drd2": {
"source": 0,
"target": 0.98,
"change": 0.98
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": {
... | 5 | train | seen | COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:ee0a2cbbfb44985e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.33, "change": 1.57}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.27, "target": 0.88, "change": 0.61}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 | {
"plogp": {
"source": 0.76,
"target": 2.33,
"change": 1.57
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:30a31b40bf08c8b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O", "properties": {"plogp": {"source": 0.78, "target": 2.22, "change": 1.44}, "qed": {"source": 0.43, "target": 0.79, "change": 0.36}, "drd2": {"source": 0.04, "target": 0.51, "change": 0.47}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, ... | drd2+plogp+qed | CCn1nnn(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.78,
"target": 2.22,
"change": 1.44
},
"qed": {
"source": 0.43,
"target": 0.79,
"change": 0.36
},
"drd2": {
"source": 0.04,
"target": 0.51,
"change": 0.47
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenicit... | 5 | train | seen | CN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9b0e8c1cb0d96cea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 </SMILES> | {"source_smiles": "COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1", "properties": {"plogp": {"source": 0.7, "target": 2.71, "change": 2.01}, "qed": {"source": 0.56, "target": 0.68, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 0.56, "target": 0.97, "change": 0.41}, ... | drd2+plogp+qed | COc1cccc(-c2csc(N3CCN(CC(=O)NNC(=O)c4ccco4)CC3)n2)c1 | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | {
"plogp": {
"source": 0.7,
"target": 2.71,
"change": 2.01
},
"qed": {
"source": 0.56,
"target": 0.68,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 0.56,
"target": 0.97,
"change": 0.41
},
"mutagenicity... | 5 | train | seen | COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1 | drd2+plogp+qed |
mumoinstruct:train:bc0766c088f261a2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.18, "target": -19.21, "change": 9.97}, "qed": {"source": 0.16, "target": 0.68, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.55, "change": 0.52}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -29.18,
"target": -19.21,
"change": 9.97
},
"qed": {
"source": 0.16,
"target": 0.68,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.55,
"change": 0.52
},
"bbbp": {
"source": 0.3,
"target": 0.97,
"change": 0.67
},
"mutageni... | 1 | train | seen | Cc1c(CC(C)C)[nH]c2c1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:3cdb579ff158818e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.32, "target": 1.51, "change": 1.19}, "qed": {"source": 0.58, "target": 0.87, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2SC)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.32,
"target": 1.51,
"change": 1.19
},
"qed": {
"source": 0.58,
"target": 0.87,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicity"... | 0 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:5a6d4b440b5f21ba | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(NS(=O)(=O)C(F)(F)F)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) ... | <SMILES> O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 </SMILES> | {"source_smiles": "CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1", "properties": {"plogp": {"source": 0.36, "target": 2.21, "change": 1.85}, "qed": {"source": 0.38, "target": 0.54, "change": 0.16}, "drd2": {"source": 0.16, "target": 0.38, "change": 0.22}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | CCC(NS(=O)(=O)C(F)(F)F)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | {
"plogp": {
"source": 0.36,
"target": 2.21,
"change": 1.85
},
"qed": {
"source": 0.38,
"target": 0.54,
"change": 0.16
},
"drd2": {
"source": 0.16,
"target": 0.38,
"change": 0.22
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagenicit... | 0 | train | seen | O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:ac115f740b11c91d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCc1cnc(CN(C)C2CCN(CC3CCC3)C2)o1 </SMILES> | {"source_smiles": "CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1", "properties": {"plogp": {"source": -1.22, "target": 0.15, "change": 1.37}, "qed": {"source": 0.66, "target": 0.8, "change": 0.14}, "drd2": {"source": 0.09, "target": 0.41, "change": 0.32}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mutagenicit... | drd2+plogp+qed | CCc1cnc(CN(C)C2CCN(CCCNS(C)(=O)=O)C2)o1 | CCc1cnc(CN(C)C2CCN(CC3CCC3)C2)o1 | {
"plogp": {
"source": -1.22,
"target": 0.15,
"change": 1.37
},
"qed": {
"source": 0.66,
"target": 0.8,
"change": 0.14
},
"drd2": {
"source": 0.09,
"target": 0.41,
"change": 0.32
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicit... | 4 | train | seen | CCc1cnc(CN(C)C2CCN(CC3CCC3)C2)o1 | drd2+plogp+qed |
mumoinstruct:train:ffa815d11b5f3dd8 | 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> Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 </SMILES> | {"source_smiles": "c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1", "properties": {"plogp": {"source": -2.9, "target": -1.9, "change": 1.0}, "qed": {"source": 0.38, "target": 0.58, "change": 0.2}, "drd2": {"source": 0.06, "target": 0.45, "change": 0.39}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06... | drd2+plogp+qed | c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1 | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | {
"plogp": {
"source": -2.9,
"target": -1.9,
"change": 1
},
"qed": {
"source": 0.38,
"target": 0.58,
"change": 0.2
},
"drd2": {
"source": 0.06,
"target": 0.45,
"change": 0.39
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity": ... | 0 | train | seen | Clc1cccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:18f42d79432ecbee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 </SMILES> | {"source_smiles": "COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1", "properties": {"plogp": {"source": 0.91, "target": 2.77, "change": 1.86}, "qed": {"source": 0.56, "target": 0.75, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.63, "change": 0.6}, "bbbp": {"source": 0.89, "target": 0.89, "change": 0.0}, "... | drd2+plogp+qed | COc1cc(OC)cc(C(=O)NC2CCN(Cc3nnnn3Cc3ccc(F)cc3)CC2)c1 | COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 | {
"plogp": {
"source": 0.91,
"target": 2.77,
"change": 1.86
},
"qed": {
"source": 0.56,
"target": 0.75,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.63,
"change": 0.6
},
"bbbp": {
"source": 0.89,
"target": 0.89,
"change": 0
},
"mutagenicity": ... | 0 | train | seen | COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:bd159ab085a1b1af | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1ccoc2cc(OCCCN3CCC=C(c4ccccc4)C3)ccc12 </SMILES> | {"source_smiles": "O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1", "properties": {"plogp": {"source": 0.91, "target": 2.21, "change": 1.3}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.05, "target": 0.91, "change": 0.86}, "bbbp": {"source": 0.96, "target": 0.96, "change": 0.0}, "mutage... | drd2+plogp+qed | O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 | O=c1ccoc2cc(OCCCN3CCC=C(c4ccccc4)C3)ccc12 | {
"plogp": {
"source": 0.91,
"target": 2.21,
"change": 1.3
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0.05,
"target": 0.91,
"change": 0.86
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicity": ... | 1 | train | seen | O=c1ccoc2cc(OCCCN3CCC=C(c4ccccc4)C3)ccc12 | drd2+plogp+qed |
mumoinstruct:train:ecb27f5dd69a783d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.07, "change": 1.06}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.47, "change": 0.4}, "bbbp": {"source": 0.84, "target": 0.94, "change": 0.1}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | {
"plogp": {
"source": 0.01,
"target": 1.07,
"change": 1.06
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.47,
"change": 0.4
},
"bbbp": {
"source": 0.84,
"target": 0.94,
"change": 0.1
},
"mutagenicity"... | 5 | train | seen | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | drd2+plogp+qed |
mumoinstruct:train:5b8cac50073d6016 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O", "properties": {"plogp": {"source": -0.84, "target": 0.88, "change": 1.72}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.18, "target": 0.73, "change": 0.55}, "bbbp": {"source": 0.67, "target": 0.93, "change... | drd2+plogp+qed | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 | {
"plogp": {
"source": -0.84,
"target": 0.88,
"change": 1.72
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.18,
"target": 0.73,
"change": 0.55
},
"bbbp": {
"source": 0.67,
"target": 0.93,
"change": 0.26
},
"mutagenici... | 0 | train | seen | O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 | 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> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 1.3, "change": 2.47}, "qed": {"source": 0.41, "target": 0.7, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.6, "change": 0.6}, "bbbp": {"source": 0.74, "target": 0.62, "change": -0.12}, "mutagenicity": {"source": 0.3, ... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": -1.17,
"target": 1.3,
"change": 2.47
},
"qed": {
"source": 0.41,
"target": 0.7,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0.6,
"change": 0.6
},
"bbbp": {
"source": 0.74,
"target": 0.62,
"change": -0.12
},
"mutagenicity": {... | 1 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:85570162682b9516 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": -0.21, "target": 1.09, "change": 1.3}, "qed": {"source": 0.67, "target": 0.86, "change": 0.19}, "drd2": {"source": 0.17, "target": 0.81, "change": 0.64}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": -0.21,
"target": 1.09,
"change": 1.3
},
"qed": {
"source": 0.67,
"target": 0.86,
"change": 0.19
},
"drd2": {
"source": 0.17,
"target": 0.81,
"change": 0.64
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 4 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | 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> Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -27.46, "change": 1.57}, "qed": {"source": 0.25, "target": 0.83, "change": 0.58}, "drd2": {"source": 0.03, "target": 0.92, "change": 0.89}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -27.46,
"change": 1.57
},
"qed": {
"source": 0.25,
"target": 0.83,
"change": 0.58
},
"drd2": {
"source": 0.03,
"target": 0.92,
"change": 0.89
},
"bbbp": {
"source": 0.62,
"target": 0.96,
"change": 0.34
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4ncncc4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:43ea6bcc44aa7362 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </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": "O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.04, "target": 2.08, "change": 2.04}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.15, "target": 0.98, "change": 0.83}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.04,
"target": 2.08,
"change": 2.04
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.15,
"target": 0.98,
"change": 0.83
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicit... | 1 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:31ff8b73322d7699 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F </SMILES> | {"source_smiles": "COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F", "properties": {"plogp": {"source": 0.67, "target": 2.36, "change": 1.69}, "qed": {"source": 0.35, "target": 0.49, "change": 0.14}, "drd2": {"source": 0.12, "target": 0.34, "change": 0.22}, "bbbp": {"source": 0.79, "target": 0.87, "change... | drd2+plogp+qed | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F | {
"plogp": {
"source": 0.67,
"target": 2.36,
"change": 1.69
},
"qed": {
"source": 0.35,
"target": 0.49,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 0.34,
"change": 0.22
},
"bbbp": {
"source": 0.79,
"target": 0.87,
"change": 0.08
},
"mutagenicit... | 0 | train | seen | COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F | drd2+plogp+qed |
mumoinstruct:train:a4db6fd3c97a9947 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CC1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": 0.65, "change": 2.25}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.12, "target": 0.38, "change": 0.26}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09}, "mutag... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": 0.65,
"change": 2.25
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.12,
"target": 0.38,
"change": 0.26
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicit... | 5 | train | seen | CC1CN(CC(=O)N2CCc3ccc(Nc4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:0e1733b7839121ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC12CCN(C)CC1Oc1ccc(O)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only con... | <SMILES> CN1CCC2(CCc3ccccc3F)c3cc(O)ccc3OC2C1 </SMILES> | {"source_smiles": "CCC12CCN(C)CC1Oc1ccc(O)cc12", "properties": {"plogp": {"source": -0.83, "target": 0.34, "change": 1.17}, "qed": {"source": 0.81, "target": 0.94, "change": 0.13}, "drd2": {"source": 0.33, "target": 0.93, "change": 0.6}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source"... | drd2+plogp+qed | CCC12CCN(C)CC1Oc1ccc(O)cc12 | CN1CCC2(CCc3ccccc3F)c3cc(O)ccc3OC2C1 | {
"plogp": {
"source": -0.83,
"target": 0.34,
"change": 1.17
},
"qed": {
"source": 0.81,
"target": 0.94,
"change": 0.13
},
"drd2": {
"source": 0.33,
"target": 0.93,
"change": 0.6
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 0 | train | seen | CN1CCC2(CCc3ccccc3F)c3cc(O)ccc3OC2C1 | drd2+plogp+qed |
mumoinstruct:train:5969b42662b74b4e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21", "properties": {"plogp": {"source": 0.51, "target": 1.67, "change": 1.16}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.17, "target": 0.56, "chang... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4cccc(F)c4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.51,
"target": 1.67,
"change": 1.16
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.17,
"target": 0.56,
"change": 0.39
},
"mutagenicity... | 1 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:2f17ada499e2acc2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(Nc1nccs1)NC1CCN(Cc2ccccn2)CC1 </SMILES> | {"source_smiles": "NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1", "properties": {"plogp": {"source": -0.41, "target": 1.12, "change": 1.53}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.29, "change": 0.28}, "bbbp": {"source": 0.97, "target": 0.95, "change": -0.02}, "mutagenicity": {"... | drd2+plogp+qed | NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 | O=C(Nc1nccs1)NC1CCN(Cc2ccccn2)CC1 | {
"plogp": {
"source": -0.41,
"target": 1.12,
"change": 1.53
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.29,
"change": 0.28
},
"bbbp": {
"source": 0.97,
"target": 0.95,
"change": -0.02
},
"mutagenic... | 5 | train | seen | O=C(Nc1nccs1)NC1CCN(Cc2ccccn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9ed9c3b387a86b8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc([N+](=O)[O-])c6)nn5)c4C2(CCN3C)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O </SMILES> | {"source_smiles": "COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc([N+](=O)[O-])c6)nn5)c4C2(CCN3C)CC1=O", "properties": {"plogp": {"source": -8.19, "target": -7.01, "change": 1.18}, "qed": {"source": 0.31, "target": 0.6, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.41, "change": 0.39}, "bbbp": {"source": 0.92, "target": ... | drd2+plogp+qed | COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc([N+](=O)[O-])c6)nn5)c4C2(CCN3C)CC1=O | COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O | {
"plogp": {
"source": -8.19,
"target": -7.01,
"change": 1.18
},
"qed": {
"source": 0.31,
"target": 0.6,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.41,
"change": 0.39
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenici... | 2 | train | seen | COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O | drd2+plogp+qed |
mumoinstruct:train:ee70735cf6e19e7e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1", "properties": {"plogp": {"source": -0.02, "target": 1.15, "change": 1.17}, "qed": {"source": 0.59, "target": 0.72, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2ccc(=O)n(CC)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | {
"plogp": {
"source": -0.02,
"target": 1.15,
"change": 1.17
},
"qed": {
"source": 0.59,
"target": 0.72,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 2 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b4a43f41552b1fcc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1", "properties": {"plogp": {"source": -4.13, "target": -2.64, "change": 1.49}, "qed": {"source": 0.62, "target": 0.8, "change": 0.18}, "drd2": {"source": 0.12, "target": 0.7, "change": 0.58}, "bbbp": {"source": 0.76, "target": 0.97, "chang... | drd2+plogp+qed | NC(CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -4.13,
"target": -2.64,
"change": 1.49
},
"qed": {
"source": 0.62,
"target": 0.8,
"change": 0.18
},
"drd2": {
"source": 0.12,
"target": 0.7,
"change": 0.58
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicit... | 4 | train | seen | O=C(CC1CCNCC1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:f09cc69f676cde71 | 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)c1ccc2[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": 0.56, "change": 0.35}, "drd2": {"source": 0.49, "target": 0.91, "change": 0.42}, "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)c1ccc2[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": 0.56,
"change": 0.35
},
"drd2": {
"source": 0.49,
"target": 0.91,
"change": 0.42
},
"bbbp": {
"source": 0.74,
"target": 0.97,
"change": 0.23
},
"mutagen... | 2 | train | seen | CN(C)c1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:d0dab420990bee19 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 </SMILES> | {"source_smiles": "CN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O", "properties": {"plogp": {"source": 0.15, "target": 1.26, "change": 1.11}, "qed": {"source": 0.58, "target": 0.68, "change": 0.1}, "drd2": {"source": 0.13, "target": 0.35, "change": 0.22}, "bbbp": {"source": 0.94, "target": 0.96, "chan... | drd2+plogp+qed | CN(C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)S(C)(=O)=O | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.26,
"change": 1.11
},
"qed": {
"source": 0.58,
"target": 0.68,
"change": 0.1
},
"drd2": {
"source": 0.13,
"target": 0.35,
"change": 0.22
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicity... | 5 | train | seen | C=CC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:2d20d394a8db4755 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and... | <SMILES> COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 </SMILES> | {"source_smiles": "CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2", "properties": {"plogp": {"source": -0.97, "target": 0.16, "change": 1.13}, "qed": {"source": 0.49, "target": 0.65, "change": 0.16}, "drd2": {"source": 0.04, "target": 0.32, "change": 0.28}, "bbbp": {"source": 0.76, "target": 0.9... | drd2+plogp+qed | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 | {
"plogp": {
"source": -0.97,
"target": 0.16,
"change": 1.13
},
"qed": {
"source": 0.49,
"target": 0.65,
"change": 0.16
},
"drd2": {
"source": 0.04,
"target": 0.32,
"change": 0.28
},
"bbbp": {
"source": 0.76,
"target": 0.9,
"change": 0.14
},
"mutagenicit... | 1 | train | seen | COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2 | drd2+plogp+qed |
mumoinstruct:train:20bfa09b324da3b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.01, "target": -20.63, "change": 1.38}, "qed": {"source": 0.25, "target": 0.74, "change": 0.49}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.5, "target": ... | drd2+plogp+qed | COC(=O)CC(SCC(N)C(=O)O)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.01,
"target": -20.63,
"change": 1.38
},
"qed": {
"source": 0.25,
"target": 0.74,
"change": 0.49
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.5,
"target": 0.9,
"change": 0.4
},
"mutagenici... | 1 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:0700b3f533095bcd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": 0.9, "change": 4.19}, "qed": {"source": 0.35, "target": 0.89, "change": 0.54}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.16, "target": 0.55, "chan... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": 0.9,
"change": 4.19
},
"qed": {
"source": 0.35,
"target": 0.89,
"change": 0.54
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.16,
"target": 0.55,
"change": 0.39
},
"mutagenicit... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:d1a0f3f6dc5cb961 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO", "properties": {"plogp": {"source": -0.2, "target": 1.3, "change": 1.5}, "qed": {"source": 0.25, "target": 0.7, "change": 0.45}, "drd2": {"source": 0.32, "target": 0.6, "change": 0.28}, "bbbp": {"source": 0.43, "target": 0.62, "change": 0.19}, "mutagenicity": {... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NO | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": -0.2,
"target": 1.3,
"change": 1.5
},
"qed": {
"source": 0.25,
"target": 0.7,
"change": 0.45
},
"drd2": {
"source": 0.32,
"target": 0.6,
"change": 0.28
},
"bbbp": {
"source": 0.43,
"target": 0.62,
"change": 0.19
},
"mutagenicity": ... | 2 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:8d8217b412f7c04f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=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": "NS(=O)(=O)c1ccc2c(C(=O)NCC(O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1", "properties": {"plogp": {"source": -0.19, "target": 1.62, "change": 1.81}, "qed": {"source": 0.32, "target": 0.49, "change": 0.17}, "drd2": {"source": 0.39, "target": 0.92, "change": 0.53}, "bbbp": {"source": 0.26, "target": 0... | drd2+plogp+qed | NS(=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": -0.19,
"target": 1.62,
"change": 1.81
},
"qed": {
"source": 0.32,
"target": 0.49,
"change": 0.17
},
"drd2": {
"source": 0.39,
"target": 0.92,
"change": 0.53
},
"bbbp": {
"source": 0.26,
"target": 0.74,
"change": 0.48
},
"mutagenici... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 | drd2+plogp+qed |
mumoinstruct:train:f2ed0bd430c4b90b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc([N+](=O)[O-])cc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc(Cl)c(Cl)c2)c1 </SMILES> | {"source_smiles": "COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc([N+](=O)[O-])cc2)c1", "properties": {"plogp": {"source": 2.1, "target": 3.1, "change": 1.0}, "qed": {"source": 0.33, "target": 0.45, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.39, "change": 0.37}, "bbbp": {"source": 0.53, "target": 0.44, "change": -0.09}... | drd2+plogp+qed | COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc([N+](=O)[O-])cc2)c1 | COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc(Cl)c(Cl)c2)c1 | {
"plogp": {
"source": 2.1,
"target": 3.1,
"change": 1
},
"qed": {
"source": 0.33,
"target": 0.45,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.39,
"change": 0.37
},
"bbbp": {
"source": 0.53,
"target": 0.44,
"change": -0.09
},
"mutagenicity": ... | 1 | train | seen | COc1ccc(C#Cc2ccccc2)c(CC(C)NCCc2ccc(Cl)c(Cl)c2)c1 | drd2+plogp+qed |
mumoinstruct:train:f74a687eff7afb9e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl </SMILES> | {"source_smiles": "c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1", "properties": {"plogp": {"source": 0.56, "target": 1.88, "change": 1.32}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.5, "target": 0.79, "change": 0.29}, "bbbp": {"source": 0.96, "target": 0.99, "change": 0.03}, "mutagenicity": {... | drd2+plogp+qed | c1ccc(CC2CNCCN2c2ccc3[nH]ncc3c2)cc1 | Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl | {
"plogp": {
"source": 0.56,
"target": 1.88,
"change": 1.32
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.5,
"target": 0.79,
"change": 0.29
},
"bbbp": {
"source": 0.96,
"target": 0.99,
"change": 0.03
},
"mutagenicity... | 5 | train | seen | Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl | drd2+plogp+qed |
mumoinstruct:train:527e54874be8bb96 | 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> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 3.2, "change": 8.08}, "qed": {"source": 0.47, "target": 0.61, "change": 0.14}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1 | {
"plogp": {
"source": -4.88,
"target": 3.2,
"change": 8.08
},
"qed": {
"source": 0.47,
"target": 0.61,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity":... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1 | drd2+plogp+qed |
mumoinstruct:train:1fabb6f9c3cce62a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O", "properties": {"plogp": {"source": -1.76, "target": 0.44, "change": 2.2}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.09, "target": 0.49, "change": 0.4}, "bbbp": {"source": 0.45, "target": 0.97, "change": 0.52}, "mutagenicity": ... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1C(O)C(O)C2O | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | {
"plogp": {
"source": -1.76,
"target": 0.44,
"change": 2.2
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.09,
"target": 0.49,
"change": 0.4
},
"bbbp": {
"source": 0.45,
"target": 0.97,
"change": 0.52
},
"mutagenicity... | 0 | train | seen | CN(C)C1CCC2C3CCc4cc(O)ccc4C3CCC21C | drd2+plogp+qed |
mumoinstruct:train:1155efc3b479fd8b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)c(CC(=O)NN)cn2Cc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> COc1ccc2c(c1)c(CCN(C)C)cn2Cc1ccccc1 </SMILES> | {"source_smiles": "COc1ccc2c(c1)c(CC(=O)NN)cn2Cc1ccccc1", "properties": {"plogp": {"source": 1.24, "target": 2.42, "change": 1.18}, "qed": {"source": 0.43, "target": 0.69, "change": 0.26}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.84, "target": 0.99, "change": 0.15}, "mutagenicity": ... | drd2+plogp+qed | COc1ccc2c(c1)c(CC(=O)NN)cn2Cc1ccccc1 | COc1ccc2c(c1)c(CCN(C)C)cn2Cc1ccccc1 | {
"plogp": {
"source": 1.24,
"target": 2.42,
"change": 1.18
},
"qed": {
"source": 0.43,
"target": 0.69,
"change": 0.26
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.84,
"target": 0.99,
"change": 0.15
},
"mutagenicity":... | 0 | train | seen | COc1ccc2c(c1)c(CCN(C)C)cn2Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:d53452036363056a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 </SMILES> | {"source_smiles": "COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2", "properties": {"plogp": {"source": -2.7, "target": -1.25, "change": 1.45}, "qed": {"source": 0.45, "target": 0.55, "change": 0.1}, "drd2": {"source": 0.01, "target": 0.46, "change": 0.45}, "bbbp": {"source": 0.68, "target": 0.92, "change": 0... | drd2+plogp+qed | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(OS(C)(=O)=O)cc1)CC2 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | {
"plogp": {
"source": -2.7,
"target": -1.25,
"change": 1.45
},
"qed": {
"source": 0.45,
"target": 0.55,
"change": 0.1
},
"drd2": {
"source": 0.01,
"target": 0.46,
"change": 0.45
},
"bbbp": {
"source": 0.68,
"target": 0.92,
"change": 0.24
},
"mutagenicit... | 1 | train | seen | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c(Cl)cccc1Cl)CC2 | drd2+plogp+qed |
mumoinstruct:train:dd5a980db94e1b76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "COC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2", "properties": {"plogp": {"source": -1.66, "target": -0.6, "change": 1.06}, "qed": {"source": 0.57, "target": 0.68, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.37, "change": 0.32}, "bbbp": {"source": 0.82, "target": 0.91, "change": ... | drd2+plogp+qed | COC(=O)NCC(O)CN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -1.66,
"target": -0.6,
"change": 1.06
},
"qed": {
"source": 0.57,
"target": 0.68,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.37,
"change": 0.32
},
"bbbp": {
"source": 0.82,
"target": 0.91,
"change": 0.09
},
"mutagenici... | 4 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:9aa71d79af15bc98 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized log... | <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 1.39, "target": 2.95, "change": 1.56}, "qed": {"source": 0.32, "target": 0.48, "change": 0.16}, "drd2": {"source": 0.17, "target": 0.83, "change": 0.66}, "bbbp": {"source": 0.51, "target"... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 1.39,
"target": 2.95,
"change": 1.56
},
"qed": {
"source": 0.32,
"target": 0.48,
"change": 0.16
},
"drd2": {
"source": 0.17,
"target": 0.83,
"change": 0.66
},
"bbbp": {
"source": 0.51,
"target": 0.85,
"change": 0.34
},
"mutagenicit... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccoc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:d374e928f63ecb18 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)CC1 </SMILES> | {"source_smiles": "N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1", "properties": {"plogp": {"source": 0.6, "target": 1.72, "change": 1.12}, "qed": {"source": 0.35, "target": 0.65, "change": 0.3}, "drd2": {"source": 0.27, "target": 0.52, "change": 0.25}, "bbbp": {"source": 0.81, "target": 0.98, "change": 0.17}, "mutagenicity": {"... | drd2+plogp+qed | N=C(Nc1ccc2c(c1)CCCN2CCNCCO)c1cccs1 | CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)CC1 | {
"plogp": {
"source": 0.6,
"target": 1.72,
"change": 1.12
},
"qed": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"drd2": {
"source": 0.27,
"target": 0.52,
"change": 0.25
},
"bbbp": {
"source": 0.81,
"target": 0.98,
"change": 0.17
},
"mutagenicity"... | 5 | train | seen | CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:bc77953a49fe4584 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.73, "target": 0.58, "change": 1.31}, "qed": {"source": 0.37, "target": 0.66, "change": 0.29}, "drd2": {"source": 0.19, "target": 0.51, "change": 0.32}, "bbbp": {"source": 0.4, "target": 0.71, "change": ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NN)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.58,
"change": 1.31
},
"qed": {
"source": 0.37,
"target": 0.66,
"change": 0.29
},
"drd2": {
"source": 0.19,
"target": 0.51,
"change": 0.32
},
"bbbp": {
"source": 0.4,
"target": 0.71,
"change": 0.31
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:dffc36b3a2f77e58 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315", "properties": {"plogp": {"source": -29.37, "target": -27.22, "change": 2.15}, "qed": {"source": 0.34, "target": 0.59, "change": 0.25}, "drd2": {"source": 0.04, "target": 0.43, "change": 0.39}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)NN)C(C2)N(C)CCC315 | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 | {
"plogp": {
"source": -29.37,
"target": -27.22,
"change": 2.15
},
"qed": {
"source": 0.34,
"target": 0.59,
"change": 0.25
},
"drd2": {
"source": 0.04,
"target": 0.43,
"change": 0.39
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagen... | 1 | train | seen | COc1ccc2c3c1OC1C4(OC)C=CC5(CC4c4ccc(N)cc4)C(C2)N(C)CCC315 | drd2+plogp+qed |
mumoinstruct:train:d6ba64bb790b67f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.53, "change": 2.31}, "qed": {"source": 0.57, "target": 0.83, "change": 0.26}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.8, "target": 0.97, "change": 0.17}, "mut... | drd2+plogp+qed | COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.53,
"change": 2.31
},
"qed": {
"source": 0.57,
"target": 0.83,
"change": 0.26
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.8,
"target": 0.97,
"change": 0.17
},
"mutagenicity... | 0 | train | seen | COc1ccc(Br)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:84007905e5e0713e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 </SMILES> | {"source_smiles": "N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1", "properties": {"plogp": {"source": 1.02, "target": 2.16, "change": 1.14}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.27, "target": 0.69, "change": 0.42}, "bbbp": {"source": 0.76, "target": 0.97, "change": 0.21}, "mutagenici... | drd2+plogp+qed | N=C(N)c1ccc(CNC(=O)C2CCCN2CCCc2ccccc2)cc1 | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | {
"plogp": {
"source": 1.02,
"target": 2.16,
"change": 1.14
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.27,
"target": 0.69,
"change": 0.42
},
"bbbp": {
"source": 0.76,
"target": 0.97,
"change": 0.21
},
"mutagenicity... | 1 | train | seen | O=C(NCc1cccc(Cl)c1)C1CCCN1CCCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:11da423c952e4eff | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.83, "target": 2.18, "change": 1.35}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.36, "change": 0.34}, "bbbp": {"source": 0.72, "target": 0.99, "change": 0.27}, "mutage... | drd2+plogp+qed | O=C(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1 | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.83,
"target": 2.18,
"change": 1.35
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.36,
"change": 0.34
},
"bbbp": {
"source": 0.72,
"target": 0.99,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a3a56d72e8fee610 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N", "properties": {"plogp": {"source": -1.33, "target": 0.32, "change": 1.65}, "qed": {"source": 0.44, "target": 0.9, "change": 0.46}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.82, "change": 0.53}, "mut... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1CN=C(N)N | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -1.33,
"target": 0.32,
"change": 1.65
},
"qed": {
"source": 0.44,
"target": 0.9,
"change": 0.46
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"mutagenicit... | 0 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:9d3b6e85d0a0605e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc(C#CC2(O)CN3CCC2CC3)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 </SMILES> | {"source_smiles": "Oc1ccc(C#CC2(O)CN3CCC2CC3)cc1", "properties": {"plogp": {"source": -1.71, "target": 0.53, "change": 2.24}, "qed": {"source": 0.67, "target": 0.78, "change": 0.11}, "drd2": {"source": 0.25, "target": 0.65, "change": 0.4}, "bbbp": {"source": 0.83, "target": 0.88, "change": 0.05}, "mutagenicity": {"sour... | drd2+plogp+qed | Oc1ccc(C#CC2(O)CN3CCC2CC3)cc1 | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | {
"plogp": {
"source": -1.71,
"target": 0.53,
"change": 2.24
},
"qed": {
"source": 0.67,
"target": 0.78,
"change": 0.11
},
"drd2": {
"source": 0.25,
"target": 0.65,
"change": 0.4
},
"bbbp": {
"source": 0.83,
"target": 0.88,
"change": 0.05
},
"mutagenicit... | 1 | train | seen | OC1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 | drd2+plogp+qed |
mumoinstruct:train:e0bfdd88420690d8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 </SMILES> | {"source_smiles": "COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1", "properties": {"plogp": {"source": 0.87, "target": 2.06, "change": 1.19}, "qed": {"source": 0.26, "target": 0.41, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.48, "change": 0.45}, "bbbp": {"source": 0.26, "target": 0.79, "c... | drd2+plogp+qed | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | {
"plogp": {
"source": 0.87,
"target": 2.06,
"change": 1.19
},
"qed": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.48,
"change": 0.45
},
"bbbp": {
"source": 0.26,
"target": 0.79,
"change": 0.53
},
"mutagenicit... | 1 | train | seen | COc1ccc2nccc(C(O)CN3CCC(NC(=O)C=Cc4ccc(Cl)c(C(F)(F)F)c4)CC3)c2c1 | drd2+plogp+qed |
mumoinstruct:train:46f8126155de92bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 </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": "O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12", "properties": {"plogp": {"source": -0.59, "target": 1.05, "change": 1.64}, "qed": {"source": 0.22, "target": 0.47, "change": 0.25}, "drd2": {"source": 0.27, "target": 0.8, "change": 0.53}, "bbbp": {"source": 0.19, "target":... | drd2+plogp+qed | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12 | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | {
"plogp": {
"source": -0.59,
"target": 1.05,
"change": 1.64
},
"qed": {
"source": 0.22,
"target": 0.47,
"change": 0.25
},
"drd2": {
"source": 0.27,
"target": 0.8,
"change": 0.53
},
"bbbp": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 | 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)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.1, "change": 2.5}, "qed": {"source": 0.34, "target": 0.62, "change": 0.28}, "drd2": {"source": 0.06, "target": 0.95, "change": 0.89}, "bbbp": {"source": 0.52, "target": 0.81, "chang... | 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(Cl)cc1 | {
"plogp": {
"source": -21.6,
"target": -19.1,
"change": 2.5
},
"qed": {
"source": 0.34,
"target": 0.62,
"change": 0.28
},
"drd2": {
"source": 0.06,
"target": 0.95,
"change": 0.89
},
"bbbp": {
"source": 0.52,
"target": 0.81,
"change": 0.29
},
"mutagenici... | 1 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:2f1cd8ce2ecc98d4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1", "properties": {"plogp": {"source": 1.87, "target": 3.32, "change": 1.45}, "qed": {"source": 0.6, "target": 0.71, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.55, "change": 0.54}, "bbbp": {"source": 0.99, "target": 0.98, "change": -0.01}, "mutagenici... | drd2+plogp+qed | O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1 | c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | {
"plogp": {
"source": 1.87,
"target": 3.32,
"change": 1.45
},
"qed": {
"source": 0.6,
"target": 0.71,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.55,
"change": 0.54
},
"bbbp": {
"source": 0.99,
"target": 0.98,
"change": -0.01
},
"mutagenicit... | 2 | train | seen | c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:83c5627e2d5b5466 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.37, "target": 0.85, "change": 1.22}, "qed": {"source": 0.42, "target": 0.58, "change": 0.16}, "drd2": {"source": 0.1, "target": 0.42, "change": 0.32}, "bbbp": {"source": 0.54, "target": 0.63, ... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(CCNS(C)(=O)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.37,
"target": 0.85,
"change": 1.22
},
"qed": {
"source": 0.42,
"target": 0.58,
"change": 0.16
},
"drd2": {
"source": 0.1,
"target": 0.42,
"change": 0.32
},
"bbbp": {
"source": 0.54,
"target": 0.63,
"change": 0.09
},
"mutagenicit... | 5 | train | seen | CCc1ncnc(-c2ccc(C(=O)NC3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:8b76e52fffb7e4c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.72, "target": 0.58, "change": 1.3}, "qed": {"source": 0.44, "target": 0.66, "change": 0.22}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.55, "target": 0.71, ... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CCn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.72,
"target": 0.58,
"change": 1.3
},
"qed": {
"source": 0.44,
"target": 0.66,
"change": 0.22
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.55,
"target": 0.71,
"change": 0.16
},
"mutagenicit... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:45474eb485aa1eed | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCOc1ccc(C=CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCOC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 </SMILES> | {"source_smiles": "COCOc1ccc(C=CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCOC", "properties": {"plogp": {"source": 2.19, "target": 3.24, "change": 1.05}, "qed": {"source": 0.36, "target": 0.6, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14},... | drd2+plogp+qed | COCOc1ccc(C=CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCOC | O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | {
"plogp": {
"source": 2.19,
"target": 3.24,
"change": 1.05
},
"qed": {
"source": 0.36,
"target": 0.6,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenicity... | 4 | train | seen | O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:8ccc8c08e46a15e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.51, "change": 1.44}, "qed": {"source": 0.35, "target": 0.59, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.5, "change": 0.48}, "bbbp": {"source": 0.56, "target": 0.91, "c... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.51,
"change": 1.44
},
"qed": {
"source": 0.35,
"target": 0.59,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.5,
"change": 0.48
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutageni... | 1 | train | seen | O=C(CBr)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:e4c900d2f30ceb2e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CC(C)(Cc1ccccc1)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.53, "target": -26.34, "change": 2.19}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.92, "target": 0.93, "change": 0.01}, "mutageni... | drd2+plogp+qed | O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | CC(C)(Cc1ccccc1)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.53,
"target": -26.34,
"change": 2.19
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.92,
"target": 0.93,
"change": 0.01
},
"mutagen... | 0 | train | seen | CC(C)(Cc1ccccc1)N1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:16e7279d012a30ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.67, "change": 5.51}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.49, "target": 0.87, "change": 0.38}, "bbbp": {"source": 0.84, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -25.18,
"target": -19.67,
"change": 5.51
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.49,
"target": 0.87,
"change": 0.38
},
"bbbp": {
"source": 0.84,
"target": 0.97,
"change": 0.13
},
"mutagen... | 0 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:c20c11b63d8e5331 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient ... | <SMILES> Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -28.61, "target": -25.88, "change": 2.73}, "qed": {"source": 0.29, "target": 0.67, "change": 0.38}, "drd2": {"source": 0.03, "target": 0.95, "change": 0.92}, "bbbp": {"sourc... | drd2+plogp+qed | CC(=O)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -28.61,
"target": -25.88,
"change": 2.73
},
"qed": {
"source": 0.29,
"target": 0.67,
"change": 0.38
},
"drd2": {
"source": 0.03,
"target": 0.95,
"change": 0.92
},
"bbbp": {
"source": 0.53,
"target": 0.97,
"change": 0.44
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4oc5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | 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> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO", "properties": {"plogp": {"source": -0.47, "target": 0.95, "change": 1.42}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.17, "target": 0.71, "change": 0.54}, "bbbp": {"source": 0.26, "target": 0.41, "change": 0.15}, "mutagenic... | drd2+plogp+qed | O=C(COc1ccc(OCCNCC(O)COc2ccccc2)cc1)NCCO | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.47,
"target": 0.95,
"change": 1.42
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.17,
"target": 0.71,
"change": 0.54
},
"bbbp": {
"source": 0.26,
"target": 0.41,
"change": 0.15
},
"mutagenici... | 4 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:36fe0709092249b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c(c1)CC(NCc1cccc(OCC(N)=O)c1)CC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> COc1ccc2c(c1)CC(NCc1ccccc1)CC2 </SMILES> | {"source_smiles": "COc1ccc2c(c1)CC(NCc1cccc(OCC(N)=O)c1)CC2", "properties": {"plogp": {"source": 0.6, "target": 1.75, "change": 1.15}, "qed": {"source": 0.81, "target": 0.92, "change": 0.11}, "drd2": {"source": 0.3, "target": 0.96, "change": 0.66}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01}, "mutagenicity... | drd2+plogp+qed | COc1ccc2c(c1)CC(NCc1cccc(OCC(N)=O)c1)CC2 | COc1ccc2c(c1)CC(NCc1ccccc1)CC2 | {
"plogp": {
"source": 0.6,
"target": 1.75,
"change": 1.15
},
"qed": {
"source": 0.81,
"target": 0.92,
"change": 0.11
},
"drd2": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicity"... | 0 | train | seen | COc1ccc2c(c1)CC(NCc1ccccc1)CC2 | drd2+plogp+qed |
mumoinstruct:train:e5280d3f232e2f75 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCN(CCCNC(=O)CCC(=O)O)CCc1cccc2c1CC(=O)N2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> CCCN(CCc1ccc(O)cc1)CCc1cccc2c1CC(=O)N2 </SMILES> | {"source_smiles": "CCCN(CCCNC(=O)CCC(=O)O)CCc1cccc2c1CC(=O)N2", "properties": {"plogp": {"source": 0.36, "target": 1.59, "change": 1.23}, "qed": {"source": 0.48, "target": 0.78, "change": 0.3}, "drd2": {"source": 0.08, "target": 0.94, "change": 0.86}, "bbbp": {"source": 0.76, "target": 0.95, "change": 0.19}, "mutagenic... | drd2+plogp+qed | CCCN(CCCNC(=O)CCC(=O)O)CCc1cccc2c1CC(=O)N2 | CCCN(CCc1ccc(O)cc1)CCc1cccc2c1CC(=O)N2 | {
"plogp": {
"source": 0.36,
"target": 1.59,
"change": 1.23
},
"qed": {
"source": 0.48,
"target": 0.78,
"change": 0.3
},
"drd2": {
"source": 0.08,
"target": 0.94,
"change": 0.86
},
"bbbp": {
"source": 0.76,
"target": 0.95,
"change": 0.19
},
"mutagenicity... | 2 | train | seen | CCCN(CCc1ccc(O)cc1)CCc1cccc2c1CC(=O)N2 | drd2+plogp+qed |
mumoinstruct:train:280a02b58ddf40ce | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -30.78, "target": -27.85, "change": 2.93}, "qed": {"source": 0.33, "target": 0.7, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.62, "change": 0.6}, "bbbp": {"source": 0.55, "target": 0.96, "change... | drd2+plogp+qed | CN1CCC23c4c5ccc(OC6OC(C(N)=O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -30.78,
"target": -27.85,
"change": 2.93
},
"qed": {
"source": 0.33,
"target": 0.7,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.62,
"change": 0.6
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutagenic... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:14a96d4ac22641a9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CCC1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.97, "target": 0.5, "change": 1.47}, "qed": {"source": 0.29, "target": 0.45, "change": 0.16}, "drd2": {"source": 0.3, "target": 0.58, "change": 0.28}, "bbbp": {"source": 0.89, "target": 0.94, ... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCNS(N)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | CCC1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.97,
"target": 0.5,
"change": 1.47
},
"qed": {
"source": 0.29,
"target": 0.45,
"change": 0.16
},
"drd2": {
"source": 0.3,
"target": 0.58,
"change": 0.28
},
"bbbp": {
"source": 0.89,
"target": 0.94,
"change": 0.05
},
"mutagenicity... | 1 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:d962e26661504880 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.31, "change": 2.52}, "qed": {"source": 0.22, "target": 0.41, "change": 0.19}, "drd2": {"source": 0.07, "target": 0.9, "change": 0.83}, "bbbp": {"source": 0.95, "target": 0.94, "chang... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.31,
"change": 2.52
},
"qed": {
"source": 0.22,
"target": 0.41,
"change": 0.19
},
"drd2": {
"source": 0.07,
"target": 0.9,
"change": 0.83
},
"bbbp": {
"source": 0.95,
"target": 0.94,
"change": -0.01
},
"mutagenicit... | 1 | train | seen | Fc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:21bb824e79e23bea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.15, "target": 1.47, "change": 1.32}, "qed": {"source": 0.67, "target": 0.79, "change": 0.12}, "drd2": {"source": 0.28, "target": 0.87, "change": 0.59}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01},... | drd2+plogp+qed | CS(=O)(=O)CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.15,
"target": 1.47,
"change": 1.32
},
"qed": {
"source": 0.67,
"target": 0.79,
"change": 0.12
},
"drd2": {
"source": 0.28,
"target": 0.87,
"change": 0.59
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicit... | 0 | train | seen | CC(C)C(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:c11471dc77de4b68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": 0.05, "target": 1.45, "change": 1.4}, "qed": {"source": 0.46, "target": 0.56, "change": 0.1}, "drd2": {"source": 0.02, "target": 0.22, "change": 0.2}, "bbbp": {"source": 0.44, "target": 0.63, "change"... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CC[S+]([O-])CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": 0.05,
"target": 1.45,
"change": 1.4
},
"qed": {
"source": 0.46,
"target": 0.56,
"change": 0.1
},
"drd2": {
"source": 0.02,
"target": 0.22,
"change": 0.2
},
"bbbp": {
"source": 0.44,
"target": 0.63,
"change": 0.19
},
"mutagenicity":... | 0 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:ba1d05fd3e5dd46b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </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)C1CCC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.04, "target": 1.57, "change": 1.53}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.15, "target": 0.61, "change": 0.46}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCC1 | {
"plogp": {
"source": 0.04,
"target": 1.57,
"change": 1.53
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.15,
"target": 0.61,
"change": 0.46
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1CCC1 | drd2+plogp+qed |
mumoinstruct:train:41b2adc687f34a35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1", "properties": {"plogp": {"source": 0.68, "target": 1.99, "change": 1.31}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.45, "change": 0.44}, "bbbp": {"source": 0.74, "target": ... | drd2+plogp+qed | O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1 | {
"plogp": {
"source": 0.68,
"target": 1.99,
"change": 1.31
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.45,
"change": 0.44
},
"bbbp": {
"source": 0.74,
"target": 0.89,
"change": 0.15
},
"mutagenicit... | 2 | train | seen | O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:c8f73f5b56f4b221 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CC(C(=O)N2CCN(c3ccc4nonc4c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 </SMILES> | {"source_smiles": "CN1CC(C(=O)N2CCN(c3ccc4nonc4c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21", "properties": {"plogp": {"source": 0.06, "target": 1.2, "change": 1.14}, "qed": {"source": 0.42, "target": 0.52, "change": 0.1}, "drd2": {"source": 0.21, "target": 0.62, "change": 0.41}, "bbbp": {"source": 0.89, "target": 0.97, "chang... | drd2+plogp+qed | CN1CC(C(=O)N2CCN(c3ccc4nonc4c3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | {
"plogp": {
"source": 0.06,
"target": 1.2,
"change": 1.14
},
"qed": {
"source": 0.42,
"target": 0.52,
"change": 0.1
},
"drd2": {
"source": 0.21,
"target": 0.62,
"change": 0.41
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenicity"... | 5 | train | seen | CN1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC2c3cccc4[nH]c(Br)c(c34)CC21 | drd2+plogp+qed |
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