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:264c018eb05e28df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O", "properties": {"plogp": {"source": -5.23, "target": -2.02, "change": 3.21}, "qed": {"source": 0.25, "target": 0.82, "change": 0.57}, "drd2": {"source": 0.06, "target": 0.69, "change": 0.63}, "bbbp": {"source": 0.28, "target": 0... | drd2+plogp+qed | O=C(O)C1OC(Oc2cnc(N3CCN(C4CNC(C(=O)N5CCC(F)(F)C5)C4)CC3)nc2)C(O)C(O)C1O | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | {
"plogp": {
"source": -5.23,
"target": -2.02,
"change": 3.21
},
"qed": {
"source": 0.25,
"target": 0.82,
"change": 0.57
},
"drd2": {
"source": 0.06,
"target": 0.69,
"change": 0.63
},
"bbbp": {
"source": 0.28,
"target": 0.93,
"change": 0.65
},
"mutagenic... | 2 | train | seen | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 | drd2+plogp+qed |
mumoinstruct:train:b9dd21421afdbd70 | 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> Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1", "properties": {"plogp": {"source": 1.87, "target": 3.31, "change": 1.44}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.63, "change": 0.62}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity... | drd2+plogp+qed | O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1 | Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | {
"plogp": {
"source": 1.87,
"target": 3.31,
"change": 1.44
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.63,
"change": 0.62
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity": ... | 4 | train | seen | Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:331e036ff086b045 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.17, "change": 1.23}, "qed": {"source": 0.5, "target": 0.73, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.18, "target": 0.38, "chan... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.17,
"change": 1.23
},
"qed": {
"source": 0.5,
"target": 0.73,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.18,
"target": 0.38,
"change": 0.2
},
"mutagenicity... | 4 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2F)CC1 | 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)c2ccc(F)cc12 </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": 1.01, "change": 1.6}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.91, "change": 0.64}, "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)c2ccc(F)cc12 | {
"plogp": {
"source": -0.59,
"target": 1.01,
"change": 1.6
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.91,
"change": 0.64
},
"bbbp": {
"source": 0.19,
"target": 0.61,
"change": 0.42
},
"mutagenicit... | 5 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12 | 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> CCCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.53, "target": -27.3, "change": 1.23}, "qed": {"source": 0.59, "target": 0.82, "change": 0.23}, "drd2": {"source": 0.05, "target": 0.9, "change": 0.85}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenici... | drd2+plogp+qed | O=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | CCCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.53,
"target": -27.3,
"change": 1.23
},
"qed": {
"source": 0.59,
"target": 0.82,
"change": 0.23
},
"drd2": {
"source": 0.05,
"target": 0.9,
"change": 0.85
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenic... | 0 | train | seen | CCCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:f3ea32dc8e729fa4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 </SMILES> | {"source_smiles": "CON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1", "properties": {"plogp": {"source": -0.94, "target": 0.75, "change": 1.69}, "qed": {"source": 0.71, "target": 0.85, "change": 0.14}, "drd2": {"source": 0.01, "target": 0.31, "change": 0.3}, "bbbp": {"source": 0.76, "target": 0.67, "change": -0.... | drd2+plogp+qed | CON=C1CC(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | {
"plogp": {
"source": -0.94,
"target": 0.75,
"change": 1.69
},
"qed": {
"source": 0.71,
"target": 0.85,
"change": 0.14
},
"drd2": {
"source": 0.01,
"target": 0.31,
"change": 0.3
},
"bbbp": {
"source": 0.76,
"target": 0.67,
"change": -0.09
},
"mutagenici... | 4 | train | seen | CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1 | drd2+plogp+qed |
mumoinstruct:train:ac10238deec688d4 | 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)c1ccccc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.51, "change": 2.09}, "qed": {"source": 0.34, "target": 0.67, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.67, "change": 0.61}, "bbbp": {"source": 0.52, "target": 0.82, "cha... | 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)c1ccccc1 | {
"plogp": {
"source": -21.6,
"target": -19.51,
"change": 2.09
},
"qed": {
"source": 0.34,
"target": 0.67,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.67,
"change": 0.61
},
"bbbp": {
"source": 0.52,
"target": 0.82,
"change": 0.3
},
"mutagenic... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:53bf61a6b5dedfa0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 </SMILES> | {"source_smiles": "COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1", "properties": {"plogp": {"source": 0.56, "target": 1.93, "change": 1.37}, "qed": {"source": 0.41, "target": 0.52, "change": 0.11}, "drd2": {"source": 0.13, "target": 0.34, "change": 0.21}, "bbbp": {"source": 0.29, "target": 0.83, "change": 0.54}, "mutagenicity"... | drd2+plogp+qed | COc1cc(CNCCNCC(C)O)ccc1OCc1ccc(Cl)nc1 | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | {
"plogp": {
"source": 0.56,
"target": 1.93,
"change": 1.37
},
"qed": {
"source": 0.41,
"target": 0.52,
"change": 0.11
},
"drd2": {
"source": 0.13,
"target": 0.34,
"change": 0.21
},
"bbbp": {
"source": 0.29,
"target": 0.83,
"change": 0.54
},
"mutagenicit... | 1 | train | seen | COc1cc(CNCCCN(C)C)ccc1OCc1ccc(Cl)nc1 | drd2+plogp+qed |
mumoinstruct:train:d42b0d9558717c2d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.88, "target": -19.4, "change": 1.48}, "qed": {"source": 0.51, "target": 0.76, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.93, "target": 0.93, "change... | drd2+plogp+qed | COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | {
"plogp": {
"source": -20.88,
"target": -19.4,
"change": 1.48
},
"qed": {
"source": 0.51,
"target": 0.76,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.93,
"target": 0.93,
"change": 0
},
"mutagenicity... | 0 | train | seen | O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:925562fbf848856a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5", "properties": {"plogp": {"source": -29.19, "target": -27.49, "change": 1.7}, "qed": {"source": 0.37, "target": 0.71, "change": 0.34}, "drd2": {"source": 0.03, "target": 0.71, "change": 0.68}, "bbbp": {"source": 0.55, "ta... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(=NN=C2CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6C)C2O8)CCC3(O)C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | {
"plogp": {
"source": -29.19,
"target": -27.49,
"change": 1.7
},
"qed": {
"source": 0.37,
"target": 0.71,
"change": 0.34
},
"drd2": {
"source": 0.03,
"target": 0.71,
"change": 0.68
},
"bbbp": {
"source": 0.55,
"target": 0.96,
"change": 0.41
},
"mutageni... | 1 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(=O)C2(Cc4ccccc4C2)CC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:52b60fe3628286fd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 </SMILES> | {"source_smiles": "COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1", "properties": {"plogp": {"source": -0.77, "target": 0.97, "change": 1.74}, "qed": {"source": 0.29, "target": 0.81, "change": 0.52}, "drd2": {"source": 0.03, "target": 0.26, "change": 0.23}, "bbbp": {"source": 0.7, "target": 0.9, "change": 0.2}, "mutagenicity":... | drd2+plogp+qed | COCCOCCOCCOCCOCC#Cc1cncc(OCC2CCCN2C)c1 | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | {
"plogp": {
"source": -0.77,
"target": 0.97,
"change": 1.74
},
"qed": {
"source": 0.29,
"target": 0.81,
"change": 0.52
},
"drd2": {
"source": 0.03,
"target": 0.26,
"change": 0.23
},
"bbbp": {
"source": 0.7,
"target": 0.9,
"change": 0.2
},
"mutagenicity"... | 2 | train | seen | Cc1ccc(C#Cc2cncc(OCC3CCCN3C)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:5a0aa643292a12c5 | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.11, "change": 1.84}, "qed": {"source": 0.35, "target": 0.66, "change": 0.31}, "drd2": {"source": 0.02, "target": 0.88, "change": 0.86}, "bbbp": {"source": 0.56, "target": 0.84, "... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.95,
"target": -20.11,
"change": 1.84
},
"qed": {
"source": 0.35,
"target": 0.66,
"change": 0.31
},
"drd2": {
"source": 0.02,
"target": 0.88,
"change": 0.86
},
"bbbp": {
"source": 0.56,
"target": 0.84,
"change": 0.28
},
"mutagen... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | drd2+plogp+qed |
mumoinstruct:train:be1b8b98430c3f61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.97, "target": 0.35, "change": 1.32}, "qed": {"source": 0.62, "target": 0.76, "change": 0.14}, "drd2": {"source": 0.0, "target": 0.28, "change": 0.28}, "bbbp": {"source": 0.17, "target": 0.55, "cha... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)c4cc(C(=O)O)no4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.97,
"target": 0.35,
"change": 1.32
},
"qed": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"drd2": {
"source": 0,
"target": 0.28,
"change": 0.28
},
"bbbp": {
"source": 0.17,
"target": 0.55,
"change": 0.38
},
"mutagenicity"... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:89fa4dab8acd808f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.89, "change": 1.69}, "qed": {"source": 0.42, "target": 0.89, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.92, "target": 0.87, "change": -0.05}, "mutagenicity": {"... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.89,
"change": 1.69
},
"qed": {
"source": 0.42,
"target": 0.89,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.92,
"target": 0.87,
"change": -0.05
},
"mutagenicit... | 0 | train | seen | O=C(Cc1ccc(O)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7d485f78ca3143e4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1", "properties": {"plogp": {"source": 0.06, "target": 2.79, "change": 2.73}, "qed": {"source": 0.46, "target": 0.71, "change": 0.25}, "drd2": {"source": 0.42, "target": 0.95, "change": 0.53}, "bbbp": {"source": 0.7, "target... | drd2+plogp+qed | CS(=O)(=O)N1CCN(S(C)(=O)=O)C(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | {
"plogp": {
"source": 0.06,
"target": 2.79,
"change": 2.73
},
"qed": {
"source": 0.46,
"target": 0.71,
"change": 0.25
},
"drd2": {
"source": 0.42,
"target": 0.95,
"change": 0.53
},
"bbbp": {
"source": 0.7,
"target": 0.97,
"change": 0.27
},
"mutagenicity... | 2 | train | seen | CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:82141c7b437f0aec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> CN1CCC2(CC1)CC(c1ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c1)C2 </SMILES> | {"source_smiles": "CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1", "properties": {"plogp": {"source": -5.2, "target": -2.17, "change": 3.03}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.39, "change": 0.34}, "bbbp": {"source": 0.88, "target": 0.97,... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CCC2(CC1)CC(c1ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c1)C2 | {
"plogp": {
"source": -5.2,
"target": -2.17,
"change": 3.03
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.39,
"change": 0.34
},
"bbbp": {
"source": 0.88,
"target": 0.97,
"change": 0.09
},
"mutagenicit... | 0 | train | seen | CN1CCC2(CC1)CC(c1ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c1)C2 | 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(Cc4cc(-c5ccc(F)cc5)no4)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": 0.82, "change": 1.55}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.4, "target": 0.51, "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(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.73,
"target": 0.82,
"change": 1.55
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.4,
"target": 0.51,
"change": 0.11
},
"mutagenicit... | 5 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:f073a09a18b9dbd4 | 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> Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 </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": -27.13, "change": 2.05}, "qed": {"source": 0.16, "target": 0.77, "change": 0.61}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"sourc... | drd2+plogp+qed | N=C(N)N1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.18,
"target": -27.13,
"change": 2.05
},
"qed": {
"source": 0.16,
"target": 0.77,
"change": 0.61
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.3,
"target": 0.96,
"change": 0.66
},
"mutageni... | 5 | train | seen | Oc1ccc2c3c1OC1c4[nH]ccc4CC4(O)C(C2)N(CC2CC2)CCC314 | 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> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.36, "change": 1.59}, "qed": {"source": 0.35, "target": 0.72, "change": 0.37}, "drd2": {"source": 0.02, "target": 0.32, "change": 0.3}, "bbbp": {"source": 0.56, "target": 0.9, "ch... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -21.95,
"target": -20.36,
"change": 1.59
},
"qed": {
"source": 0.35,
"target": 0.72,
"change": 0.37
},
"drd2": {
"source": 0.02,
"target": 0.32,
"change": 0.3
},
"bbbp": {
"source": 0.56,
"target": 0.9,
"change": 0.34
},
"mutagenic... | 1 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:9bee43b9c36f8c55 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 </SMILES> | {"source_smiles": "O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1", "properties": {"plogp": {"source": -4.96, "target": -2.23, "change": 2.73}, "qed": {"source": 0.33, "target": 0.75, "change": 0.42}, "drd2": {"source": 0.07, "target": 0.4, "change": 0.33}, "bbbp": {"source": 0.43, "target": 0.92, "ch... | drd2+plogp+qed | O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1C1OC(CO)C(O)C(O)C1O)N1CCC(F)(F)C1 | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | {
"plogp": {
"source": -4.96,
"target": -2.23,
"change": 2.73
},
"qed": {
"source": 0.33,
"target": 0.75,
"change": 0.42
},
"drd2": {
"source": 0.07,
"target": 0.4,
"change": 0.33
},
"bbbp": {
"source": 0.43,
"target": 0.92,
"change": 0.49
},
"mutagenici... | 5 | train | seen | NC(=O)N1CC(N2CCN(c3ncccn3)CC2)CC1C(=O)N1CCC(F)(F)C1 | drd2+plogp+qed |
mumoinstruct:train:8e6c24a081d2740c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> [NH3+]C1(CO)CCC(N2CCC(C(F)(F)F)CC2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> [NH3+]C1(Cc2ccc(O)cc2)CCC(N2CCC(C(F)(F)F)CC2)C1 </SMILES> | {"source_smiles": "[NH3+]C1(CO)CCC(N2CCC(C(F)(F)F)CC2)C1", "properties": {"plogp": {"source": -2.4, "target": -0.59, "change": 1.81}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.03, "target": 0.63, "change": 0.6}, "bbbp": {"source": 0.94, "target": 0.94, "change": 0.0}, "mutagenicity":... | drd2+plogp+qed | [NH3+]C1(CO)CCC(N2CCC(C(F)(F)F)CC2)C1 | [NH3+]C1(Cc2ccc(O)cc2)CCC(N2CCC(C(F)(F)F)CC2)C1 | {
"plogp": {
"source": -2.4,
"target": -0.59,
"change": 1.81
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 0.63,
"change": 0.6
},
"bbbp": {
"source": 0.94,
"target": 0.94,
"change": 0
},
"mutagenicity":... | 0 | train | seen | [NH3+]C1(Cc2ccc(O)cc2)CCC(N2CCC(C(F)(F)F)CC2)C1 | drd2+plogp+qed |
mumoinstruct:train:1fa5a7f2f94b982c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shoul... | <SMILES> OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 </SMILES> | {"source_smiles": "O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1", "properties": {"plogp": {"source": 0.3, "target": 1.3, "change": 1.0}, "qed": {"source": 0.49, "target": 0.7, "change": 0.21}, "drd2": {"source": 0.35, "target": 0.6, "change": 0.25}, "bbbp": {"source": 0.36, "target": 0.62, "change": 0.26}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(O)COc1cccc(OCCNCC(O)COc2ccccc2)c1 | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | {
"plogp": {
"source": 0.3,
"target": 1.3,
"change": 1
},
"qed": {
"source": 0.49,
"target": 0.7,
"change": 0.21
},
"drd2": {
"source": 0.35,
"target": 0.6,
"change": 0.25
},
"bbbp": {
"source": 0.36,
"target": 0.62,
"change": 0.26
},
"mutagenicity": {
... | 0 | train | seen | OC(CNCCOc1cccc(Cl)c1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:70c08b2d573ee0d6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1 </SMILES> | {"source_smiles": "COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1", "properties": {"plogp": {"source": -1.88, "target": 2.42, "change": 4.3}, "qed": {"source": 0.31, "target": 0.42, "change": 0.11}, "drd2": {"source": 0.14, "target": 0.41, "change": 0.27}, "bbbp": {"source": 0.66, "targ... | drd2+plogp+qed | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC(C)(C)CO3)n1 | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1 | {
"plogp": {
"source": -1.88,
"target": 2.42,
"change": 4.3
},
"qed": {
"source": 0.31,
"target": 0.42,
"change": 0.11
},
"drd2": {
"source": 0.14,
"target": 0.41,
"change": 0.27
},
"bbbp": {
"source": 0.66,
"target": 0.82,
"change": 0.16
},
"mutagenicit... | 1 | train | seen | COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1 | drd2+plogp+qed |
mumoinstruct:train:b6828eb198c30be2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1=NCC2CN(C)CCN2c2ccc(Cl)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only ... | <SMILES> CN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1 </SMILES> | {"source_smiles": "CC1=NCC2CN(C)CCN2c2ccc(Cl)cc21", "properties": {"plogp": {"source": -3.62, "target": -2.56, "change": 1.06}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.67, "change": 0.66}, "bbbp": {"source": 1.0, "target": 1.0, "change": 0.0}, "mutagenicity": {"sour... | drd2+plogp+qed | CC1=NCC2CN(C)CCN2c2ccc(Cl)cc21 | CN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1 | {
"plogp": {
"source": -3.62,
"target": -2.56,
"change": 1.06
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.67,
"change": 0.66
},
"bbbp": {
"source": 1,
"target": 1,
"change": 0
},
"mutagenicity": {
... | 1 | train | seen | CN1CCN2c3ccc(Cl)cc3C(Cc3ccccc3)=NCC2C1 | drd2+plogp+qed |
mumoinstruct:train:51fbfef4f4af202a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 </SMILES> | {"source_smiles": "CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1", "properties": {"plogp": {"source": -3.71, "target": -2.35, "change": 1.36}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.73, "change": 0.63}, "bbbp": {"source": 0.85, "target": 0.99, "change": 0.14}... | drd2+plogp+qed | CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.71,
"target": -2.35,
"change": 1.36
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.73,
"change": 0.63
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenici... | 1 | train | seen | CCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:1d07f953576db162 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -27.53, "target": -26.19, "change": 1.34}, "qed": {"source": 0.63, "target": 0.81, "change": 0.18}, "drd2": {"source": 0.19, "target": 0.47, "change": 0.28}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "muta... | drd2+plogp+qed | CC(=O)c1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -27.53,
"target": -26.19,
"change": 1.34
},
"qed": {
"source": 0.63,
"target": 0.81,
"change": 0.18
},
"drd2": {
"source": 0.19,
"target": 0.47,
"change": 0.28
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenici... | 1 | train | seen | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:cdead2a3d9bbc2df | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21 </SMILES> | {"source_smiles": "CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21", "properties": {"plogp": {"source": 0.33, "target": 1.4, "change": 1.07}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.33, "change": 0.24}, "bbbp": {"source": 0.91, "target": 0.96, "change": 0.05}, "m... | drd2+plogp+qed | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21 | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21 | {
"plogp": {
"source": 0.33,
"target": 1.4,
"change": 1.07
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.33,
"change": 0.24
},
"bbbp": {
"source": 0.91,
"target": 0.96,
"change": 0.05
},
"mutagenicity... | 5 | train | seen | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21 | 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(Br)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": -0.19, "change": 1.41}, "qed": {"source": 0.78, "target": 0.89, "change": 0.11}, "drd2": {"source": 0.12, "target": 0.69, "change": 0.57}, "bbbp": {"source": 0.89, "target": 1.0, "change": 0.11}, "mutag... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": -0.19,
"change": 1.41
},
"qed": {
"source": 0.78,
"target": 0.89,
"change": 0.11
},
"drd2": {
"source": 0.12,
"target": 0.69,
"change": 0.57
},
"bbbp": {
"source": 0.89,
"target": 1,
"change": 0.11
},
"mutagenicity"... | 5 | train | seen | CC1CN(CC(=O)N2CCc3ccc(Br)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:f443040708303170 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21 </SMILES> | {"source_smiles": "CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21", "properties": {"plogp": {"source": 0.33, "target": 1.37, "change": 1.04}, "qed": {"source": 0.74, "target": 0.87, "change": 0.13}, "drd2": {"source": 0.09, "target": 0.31, "change": 0.22}, "bbbp": {"source": 0.91, "target": 0.96, "change": 0.05}, "... | drd2+plogp+qed | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21 | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21 | {
"plogp": {
"source": 0.33,
"target": 1.37,
"change": 1.04
},
"qed": {
"source": 0.74,
"target": 0.87,
"change": 0.13
},
"drd2": {
"source": 0.09,
"target": 0.31,
"change": 0.22
},
"bbbp": {
"source": 0.91,
"target": 0.96,
"change": 0.05
},
"mutagenicit... | 4 | train | seen | CNC1CCC(c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)ccc21 | drd2+plogp+qed |
mumoinstruct:train:977f276ade19943f | 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> Cc1[nH]c2c(c1Cc1ccccc1)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": -18.64, "change": 9.2}, "qed": {"source": 0.35, "target": 0.53, "change": 0.18}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.73, ... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -18.64,
"change": 9.2
},
"qed": {
"source": 0.35,
"target": 0.53,
"change": 0.18
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.73,
"target": 0.93,
"change": 0.2
},
"mutagenici... | 4 | train | seen | Cc1[nH]c2c(c1Cc1ccccc1)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:2281b0e9317afe76 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccncc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 </SMILES> | {"source_smiles": "O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccncc1", "properties": {"plogp": {"source": 1.78, "target": 2.84, "change": 1.06}, "qed": {"source": 0.45, "target": 0.64, "change": 0.19}, "drd2": {"source": 0.3, "target": 0.99, "change": 0.69}, "bbbp": {"source": 0.87, "target": 0.99, "change": 0.12}, "mu... | drd2+plogp+qed | O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1ccncc1 | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | {
"plogp": {
"source": 1.78,
"target": 2.84,
"change": 1.06
},
"qed": {
"source": 0.45,
"target": 0.64,
"change": 0.19
},
"drd2": {
"source": 0.3,
"target": 0.99,
"change": 0.69
},
"bbbp": {
"source": 0.87,
"target": 0.99,
"change": 0.12
},
"mutagenicity... | 0 | train | seen | Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1 | drd2+plogp+qed |
mumoinstruct:train:df1b9dcc1afa8c2f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)CCC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 </SMILES> | {"source_smiles": "COC(=O)CCC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.58, "target": -19.4, "change": 1.18}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.93, "target": 0.93, "change"... | drd2+plogp+qed | COC(=O)CCC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | {
"plogp": {
"source": -20.58,
"target": -19.4,
"change": 1.18
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.93,
"target": 0.93,
"change": 0
},
"mutagenicity... | 2 | train | seen | O=C(NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:01f91cabb86bd25b | 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)c1cccc(O)c1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -19.87, "change": 1.73}, "qed": {"source": 0.34, "target": 0.56, "change": 0.22}, "drd2": {"source": 0.06, "target": 0.74, "change": 0.68}, "bbbp": {"source": 0.52, "target": 0.72, "cha... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 | {
"plogp": {
"source": -21.6,
"target": -19.87,
"change": 1.73
},
"qed": {
"source": 0.34,
"target": 0.56,
"change": 0.22
},
"drd2": {
"source": 0.06,
"target": 0.74,
"change": 0.68
},
"bbbp": {
"source": 0.52,
"target": 0.72,
"change": 0.2
},
"mutagenic... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1cccc(O)c1 | drd2+plogp+qed |
mumoinstruct:train:5d5a61757e15523c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penal... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4", "properties": {"plogp": {"source": -28.81, "target": -19.42, "change": 9.39}, "qed": {"source": 0.26, "target": 0.47, "change": 0.21}, "drd2": {"source": 0.04, "target": 0.98, "change": 0.94}, "bbbp": {"source": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)NCCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -28.81,
"target": -19.42,
"change": 9.39
},
"qed": {
"source": 0.26,
"target": 0.47,
"change": 0.21
},
"drd2": {
"source": 0.04,
"target": 0.98,
"change": 0.94
},
"bbbp": {
"source": 0.57,
"target": 0.95,
"change": 0.38
},
"mutagen... | 0 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:2c11ed55008ed70b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C </SMILES> | {"source_smiles": "Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.7, "target": 0.32, "change": 8.02}, "qed": {"source": 0.58, "target": 0.9, "change": 0.32}, "drd2": {"source": 0.02, "target": 0.24, "change": 0.22}, "bbbp": {"source": 0.56, "target": 0.82, "cha... | drd2+plogp+qed | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C(=O)NC12CC3CC(CC(C3)C1)C2 | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | {
"plogp": {
"source": -7.7,
"target": 0.32,
"change": 8.02
},
"qed": {
"source": 0.58,
"target": 0.9,
"change": 0.32
},
"drd2": {
"source": 0.02,
"target": 0.24,
"change": 0.22
},
"bbbp": {
"source": 0.56,
"target": 0.82,
"change": 0.26
},
"mutagenicity... | 1 | train | seen | Cc1cc(O)cc(C)c1CC(N)C(=O)N1Cc2ccccc2CC1C | drd2+plogp+qed |
mumoinstruct:train:3248f662293ce8b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNC(N)=O)cc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNC(N)=O)cc2ccccc21", "properties": {"plogp": {"source": -2.15, "target": -0.6, "change": 1.55}, "qed": {"source": 0.5, "target": 0.68, "change": 0.18}, "drd2": {"source": 0.06, "target": 0.37, "change": 0.31}, "bbbp": {"source": 0.76, "target": 0.91, "change": ... | drd2+plogp+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNC(N)=O)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.15,
"target": -0.6,
"change": 1.55
},
"qed": {
"source": 0.5,
"target": 0.68,
"change": 0.18
},
"drd2": {
"source": 0.06,
"target": 0.37,
"change": 0.31
},
"bbbp": {
"source": 0.76,
"target": 0.91,
"change": 0.15
},
"mutagenicit... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:098963d0669b72a6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[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(Cc5ccccc5)CC4)cccc3[nH]2)cc1 </SMILES> | {"source_smiles": "CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1", "properties": {"plogp": {"source": 2.0, "target": 3.58, "change": 1.58}, "qed": {"source": 0.31, "target": 0.45, "change": 0.14}, "drd2": {"source": 0.23, "target": 0.98, "change": 0.75}, "bbbp": {"source": 0.52, "target":... | drd2+plogp+qed | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1 | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | {
"plogp": {
"source": 2,
"target": 3.58,
"change": 1.58
},
"qed": {
"source": 0.31,
"target": 0.45,
"change": 0.14
},
"drd2": {
"source": 0.23,
"target": 0.98,
"change": 0.75
},
"bbbp": {
"source": 0.52,
"target": 0.92,
"change": 0.4
},
"mutagenicity": ... | 0 | train | seen | CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccccc5)CC4)cccc3[nH]2)cc1 | drd2+plogp+qed |
mumoinstruct:train:99367fe9085cbc4a | 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> c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1 </SMILES> | {"source_smiles": "c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1", "properties": {"plogp": {"source": 0.76, "target": 2.38, "change": 1.62}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.27, "target": 0.68, "change": 0.41}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "... | drd2+plogp+qed | c1cnc(N2CCN(Cc3cccc(CN4CCN(c5ncccn5)CC4)c3)CC2)nc1 | c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1 | {
"plogp": {
"source": 0.76,
"target": 2.38,
"change": 1.62
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.27,
"target": 0.68,
"change": 0.41
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 1 | train | seen | c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:90a821ab62705477 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -19.32, "change": 5.24}, "qed": {"source": 0.32, "target": 0.5, "change": 0.18}, "drd2": {"source": 0.49, "target": 0.96, "change": 0.47}, "bbbp": {"source": 0.85, "target":... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -24.56,
"target": -19.32,
"change": 5.24
},
"qed": {
"source": 0.32,
"target": 0.5,
"change": 0.18
},
"drd2": {
"source": 0.49,
"target": 0.96,
"change": 0.47
},
"bbbp": {
"source": 0.85,
"target": 0.88,
"change": 0.03
},
"mutageni... | 5 | train | seen | Oc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:d0ec0a77055e1739 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4C2(CCN3C)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incre... | <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O </SMILES> | {"source_smiles": "COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4C2(CCN3C)CC1=O", "properties": {"plogp": {"source": -8.22, "target": -7.01, "change": 1.21}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.41, "change": 0.38}, "bbbp": {"source": 0.84, "target": 0.98, "ch... | drd2+plogp+qed | COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4C2(CCN3C)CC1=O | COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O | {
"plogp": {
"source": -8.22,
"target": -7.01,
"change": 1.21
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.41,
"change": 0.38
},
"bbbp": {
"source": 0.84,
"target": 0.98,
"change": 0.14
},
"mutagenici... | 1 | train | seen | COC1=CC2C3Cc4ccc(OC)c(OCc5cccc(Br)c5)c4C2(CCN3C)CC1=O | drd2+plogp+qed |
mumoinstruct:train:29485982b25ce16d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.79, "target": -18.73, "change": 6.06}, "qed": {"source": 0.24, "target": 0.64, "change": 0.4}, "drd2": {"source": 0.29, "target": 0.9, "change": 0.61}, "bbbp": {"source": 0.91, "target": 0... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)CC4(O)C(C2)N(CC2CC2)CCC314 | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.79,
"target": -18.73,
"change": 6.06
},
"qed": {
"source": 0.24,
"target": 0.64,
"change": 0.4
},
"drd2": {
"source": 0.29,
"target": 0.9,
"change": 0.61
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagenic... | 5 | train | seen | CCn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:e04dd3fc0ffd4638 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 1.82, "change": 1.62}, "qed": {"source": 0.42, "target": 0.89, "change": 0.47}, "drd2": {"source": 0.01, "target": 0.28, "change": 0.27}, "bbbp": {"source": 0.92, "target": 0.93, "change": 0.01}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 1.82,
"change": 1.62
},
"qed": {
"source": 0.42,
"target": 0.89,
"change": 0.47
},
"drd2": {
"source": 0.01,
"target": 0.28,
"change": 0.27
},
"bbbp": {
"source": 0.92,
"target": 0.93,
"change": 0.01
},
"mutagenicity... | 5 | train | seen | O=C(Cc1ccccc1O)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:05a27b3b30c23f42 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1", "properties": {"plogp": {"source": -0.27, "target": 0.81, "change": 1.08}, "qed": {"source": 0.69, "target": 0.81, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.52, "change": 0.5}, "bbbp": {"source": 0.68, "target": 0.96, "change": 0.28}, "mu... | drd2+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | {
"plogp": {
"source": -0.27,
"target": 0.81,
"change": 1.08
},
"qed": {
"source": 0.69,
"target": 0.81,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.52,
"change": 0.5
},
"bbbp": {
"source": 0.68,
"target": 0.96,
"change": 0.28
},
"mutagenicit... | 0 | train | seen | COc1cccc(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1OC | drd2+plogp+qed |
mumoinstruct:train:56ee8c63a6242663 | 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> N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 1.9, "change": 1.11}, "qed": {"source": 0.22, "target": 0.7, "change": 0.48}, "drd2": {"source": 0.07, "target": 0.56, "change": 0.49}, "bbbp": {"source": 0.95, "target": 0.99, "change... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": 0.79,
"target": 1.9,
"change": 1.11
},
"qed": {
"source": 0.22,
"target": 0.7,
"change": 0.48
},
"drd2": {
"source": 0.07,
"target": 0.56,
"change": 0.49
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicity"... | 4 | train | seen | N#CCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:efc3128ec5d3f9f9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.69, "target": 1.05, "change": 1.74}, "qed": {"source": 0.5, "target": 0.72, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.34, "target": 0.8, "change": 0.46}... | drd2+plogp+qed | CN(C(=O)CNc1ccc(CNS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.69,
"target": 1.05,
"change": 1.74
},
"qed": {
"source": 0.5,
"target": 0.72,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.34,
"target": 0.8,
"change": 0.46
},
"mutagenicity": ... | 5 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:c3370f8449864354 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -7.01, "target": -0.37, "change": 6.64}, "qed": {"source": 0.65, "target": 0.87, "change": 0.22}, "drd2": {"source": 0.03, "target": 0.8, "change": 0.77}, "bbbp": {"source": 0.84, "target": 0.99, "change":... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | {
"plogp": {
"source": -7.01,
"target": -0.37,
"change": 6.64
},
"qed": {
"source": 0.65,
"target": 0.87,
"change": 0.22
},
"drd2": {
"source": 0.03,
"target": 0.8,
"change": 0.77
},
"bbbp": {
"source": 0.84,
"target": 0.99,
"change": 0.15
},
"mutagenici... | 5 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | drd2+plogp+qed |
mumoinstruct:train:cd8edc00db23a70b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5", "properties": {"plogp": {"source": -29.84, "target": -27.51, "change": 2.33}, "qed": {"source": 0.39, "target": 0.76, "change": 0.37}, "drd2": {"source": 0.04, "target": 0.84, "change": 0.8}, "bbbp": {"source": 0.48, "target": 0.97, "change... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)CCC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | {
"plogp": {
"source": -29.84,
"target": -27.51,
"change": 2.33
},
"qed": {
"source": 0.39,
"target": 0.76,
"change": 0.37
},
"drd2": {
"source": 0.04,
"target": 0.84,
"change": 0.8
},
"bbbp": {
"source": 0.48,
"target": 0.97,
"change": 0.49
},
"mutageni... | 0 | train | seen | CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:b030621bf01069fc | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (p... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -4.97, "target": 2.56, "change": 7.53}, "qed": {"source": 0.19, "target": 0.52, "change": 0.33}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -4.97,
"target": 2.56,
"change": 7.53
},
"qed": {
"source": 0.19,
"target": 0.52,
"change": 0.33
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.85,
"target": 0.83,
"change": -0.02
},
"mutagenic... | 1 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:1f416aa59d8eda44 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 </SMILES> | {"source_smiles": "CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1", "properties": {"plogp": {"source": -0.4, "target": 1.05, "change": 1.45}, "qed": {"source": 0.54, "target": 0.72, "change": 0.18}, "drd2": {"source": 0.0, "target": 0.39, "change": 0.39}, "bbbp": {"source": 0.32, "target": 0.8, "change": 0.48},... | drd2+plogp+qed | CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)C(CN1CCC(O)C1)c1ccccc1 | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | {
"plogp": {
"source": -0.4,
"target": 1.05,
"change": 1.45
},
"qed": {
"source": 0.54,
"target": 0.72,
"change": 0.18
},
"drd2": {
"source": 0,
"target": 0.39,
"change": 0.39
},
"bbbp": {
"source": 0.32,
"target": 0.8,
"change": 0.48
},
"mutagenicity": ... | 1 | train | seen | CN(C(=O)CNc1ccc(Cl)c(Cl)c1)C(CN1CCC(O)C1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ff6539d5d3933e4b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 </SMILES> | {"source_smiles": "CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1", "properties": {"plogp": {"source": -4.0, "target": -0.87, "change": 3.13}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.57, "change": 0.5}, "bbbp": {"source": 0.38, "target": 0.8, "change": 0.42}, "m... | drd2+plogp+qed | CN1CCC([NH+]2CCC(c3nc(CC4CC[NH+](C)CC4)no3)CC2)CC1 | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)CC1 | {
"plogp": {
"source": -4,
"target": -0.87,
"change": 3.13
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.57,
"change": 0.5
},
"bbbp": {
"source": 0.38,
"target": 0.8,
"change": 0.42
},
"mutagenicity":... | 1 | train | seen | CN1CCC([NH+]2CCC(c3nc(CCc4ccccc4)no3)CC2)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)CCN2C </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.37, "change": 6.37}, "qed": {"source": 0.63, "target": 0.87, "change": 0.24}, "drd2": {"source": 0.09, "target": 0.8, "change": 0.71}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | {
"plogp": {
"source": -6.74,
"target": -0.37,
"change": 6.37
},
"qed": {
"source": 0.63,
"target": 0.87,
"change": 0.24
},
"drd2": {
"source": 0.09,
"target": 0.8,
"change": 0.71
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 2 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C | drd2+plogp+qed |
mumoinstruct:train:caf0cb7fc45c19a0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> O=C(c1ccco1)N1CC2(CCNCC2)c2cc(Cl)ccc21 </SMILES> | {"source_smiles": "NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21", "properties": {"plogp": {"source": -0.36, "target": 0.72, "change": 1.08}, "qed": {"source": 0.75, "target": 0.88, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"s... | drd2+plogp+qed | NC(=O)N1CC2(CCNCC2)c2cc(Cl)ccc21 | O=C(c1ccco1)N1CC2(CCNCC2)c2cc(Cl)ccc21 | {
"plogp": {
"source": -0.36,
"target": 0.72,
"change": 1.08
},
"qed": {
"source": 0.75,
"target": 0.88,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity"... | 2 | train | seen | O=C(c1ccco1)N1CC2(CCNCC2)c2cc(Cl)ccc21 | drd2+plogp+qed |
mumoinstruct:train:ae50babad7c7c7a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr", "properties": {"plogp": {"source": 0.54, "target": 1.72, "change": 1.18}, "qed": {"source": 0.39, "target": 0.6, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.8, "target": 0.64, "change": -0.16}, "mutagen... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 | {
"plogp": {
"source": 0.54,
"target": 1.72,
"change": 1.18
},
"qed": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.8,
"target": 0.64,
"change": -0.16
},
"mutagenicity... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1cccc(Br)c1 | drd2+plogp+qed |
mumoinstruct:train:8a3274bea09117d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O", "properties": {"plogp": {"source": -4.51, "target": 0.9, "change": 5.41}, "qed": {"source": 0.75, "target": 0.89, "change": 0.14}, "drd2": {"source": 0.04, "target": 0.47, "change": 0.43}, "bbbp": {"source": 0.15, "target": 0.55, "change": 0.4}, "mutag... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC(O)C3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -4.51,
"target": 0.9,
"change": 5.41
},
"qed": {
"source": 0.75,
"target": 0.89,
"change": 0.14
},
"drd2": {
"source": 0.04,
"target": 0.47,
"change": 0.43
},
"bbbp": {
"source": 0.15,
"target": 0.55,
"change": 0.4
},
"mutagenicity... | 4 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:de6bf6086e1010f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -26.88, "target": -20.36, "change": 6.52}, "qed": {"source": 0.26, "target": 0.72, "change": 0.46}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.75, "target": 0.9, "c... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(NCCOCCOCCNCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -26.88,
"target": -20.36,
"change": 6.52
},
"qed": {
"source": 0.26,
"target": 0.72,
"change": 0.46
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.75,
"target": 0.9,
"change": 0.15
},
"mutageni... | 0 | train | seen | CCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:760b97d129a0d5fe | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 3.0, "change": 2.8}, "qed": {"source": 0.42, "target": 0.87, "change": 0.45}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.92, "target": 0.98, "change": 0.06}, "mutagenicity": {"sour... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl | {
"plogp": {
"source": 0.2,
"target": 3,
"change": 2.8
},
"qed": {
"source": 0.42,
"target": 0.87,
"change": 0.45
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.92,
"target": 0.98,
"change": 0.06
},
"mutagenicity": {
... | 2 | train | seen | O=C(NC1CCN(Cc2ccccc2)CC1)c1c(Cl)cccc1Cl | drd2+plogp+qed |
mumoinstruct:train:240678b2bb14b3cd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.84, "target": -20.83, "change": 4.01}, "qed": {"source": 0.48, "target": 0.75, "change": 0.27}, "drd2": {"source": 0.45, "target": 0.87, "change": 0.42}, "bbbp": {"source": 0.82, "target": 0.95,... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -24.84,
"target": -20.83,
"change": 4.01
},
"qed": {
"source": 0.48,
"target": 0.75,
"change": 0.27
},
"drd2": {
"source": 0.45,
"target": 0.87,
"change": 0.42
},
"bbbp": {
"source": 0.82,
"target": 0.95,
"change": 0.13
},
"mutagen... | 0 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:4b2d279fb34704c8 | 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> NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -25.18, "target": -19.51, "change": 5.67}, "qed": {"source": 0.35, "target": 0.5, "change": 0.15}, "drd2": {"source": 0.49, "target": 0.95, "change": 0.46}, "bbbp": {"source": 0.84, "target": 0.... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c5ccc(C=Cc6ccccn6)cc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -25.18,
"target": -19.51,
"change": 5.67
},
"qed": {
"source": 0.35,
"target": 0.5,
"change": 0.15
},
"drd2": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"bbbp": {
"source": 0.84,
"target": 0.91,
"change": 0.07
},
"mutageni... | 4 | train | seen | NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:2a25948eb94deb6f | 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(C1CCC3CCCc4cccc1c43)CC2 </SMILES> | {"source_smiles": "O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2", "properties": {"plogp": {"source": -1.97, "target": 0.53, "change": 2.5}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.11, "target": 0.93, "change": 0.82}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mu... | drd2+plogp+qed | O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2 | O=C1NCN(c2ccccc2)C12CCN(C1CCC3CCCc4cccc1c43)CC2 | {
"plogp": {
"source": -1.97,
"target": 0.53,
"change": 2.5
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.11,
"target": 0.93,
"change": 0.82
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 1 | train | seen | O=C1NCN(c2ccccc2)C12CCN(C1CCC3CCCc4cccc1c43)CC2 | drd2+plogp+qed |
mumoinstruct:train:0a41df78d8668327 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1", "properties": {"plogp": {"source": 0.01, "target": 1.33, "change": 1.32}, "qed": {"source": 0.67, "target": 0.81, "change": 0.14}, "drd2": {"source": 0.17, "target": 0.81, "change": 0.64}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}, "... | drd2+plogp+qed | O=C(CC1COCCO1)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.01,
"target": 1.33,
"change": 1.32
},
"qed": {
"source": 0.67,
"target": 0.81,
"change": 0.14
},
"drd2": {
"source": 0.17,
"target": 0.81,
"change": 0.64
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | CCC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:777e4df81ec41352 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC12CC3CC(CC(C3)C1)C2)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) a... | <SMILES> OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 </SMILES> | {"source_smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", "properties": {"plogp": {"source": -4.82, "target": 2.08, "change": 6.9}, "qed": {"source": 0.35, "target": 0.54, "change": 0.19}, "drd2": {"source": 0.06, "target": 0.68, "change": 0.62}, "bbbp": {"source": 0.98, "target": 0.... | drd2+plogp+qed | O=C(NC12CC3CC(CC(C3)C1)C2)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | {
"plogp": {
"source": -4.82,
"target": 2.08,
"change": 6.9
},
"qed": {
"source": 0.35,
"target": 0.54,
"change": 0.19
},
"drd2": {
"source": 0.06,
"target": 0.68,
"change": 0.62
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity":... | 0 | train | seen | OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:9f1a2588c95871ea | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc2c3c1OC1C(O)C(CO)(CO)CC4C(C2)N(C)CCC341 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 </SMILES> | {"source_smiles": "COc1ccc2c3c1OC1C(O)C(CO)(CO)CC4C(C2)N(C)CCC341", "properties": {"plogp": {"source": -28.7, "target": -27.17, "change": 1.53}, "qed": {"source": 0.72, "target": 0.86, "change": 0.14}, "drd2": {"source": 0.07, "target": 0.49, "change": 0.42}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0.06}, "m... | drd2+plogp+qed | COc1ccc2c3c1OC1C(O)C(CO)(CO)CC4C(C2)N(C)CCC341 | COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 | {
"plogp": {
"source": -28.7,
"target": -27.17,
"change": 1.53
},
"qed": {
"source": 0.72,
"target": 0.86,
"change": 0.14
},
"drd2": {
"source": 0.07,
"target": 0.49,
"change": 0.42
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutageni... | 4 | train | seen | COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341 | drd2+plogp+qed |
mumoinstruct:train:7379659d1329ad43 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1", "properties": {"plogp": {"source": 0.58, "target": 2.04, "change": 1.46}, "qed": {"source": 0.55, "target": 0.69, "change": 0.14}, "drd2": {"source": 0.25, "target": 1.0, "change": 0.75}, "bbbp": {"source": 0.71, "target": 0.93, "c... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.58,
"target": 2.04,
"change": 1.46
},
"qed": {
"source": 0.55,
"target": 0.69,
"change": 0.14
},
"drd2": {
"source": 0.25,
"target": 1,
"change": 0.75
},
"bbbp": {
"source": 0.71,
"target": 0.93,
"change": 0.22
},
"mutagenicity":... | 2 | train | seen | O=C(NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:c1987fc6f9810ae1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase Q... | <SMILES> COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 2.39, "change": 2.7}, "qed": {"source": 0.3, "target": 0.86, "change": 0.56}, "drd2": {"source": 0.2, "target": 0.63, "change": 0.43}, "bbbp": {"source": 0.98, "target": 1.0, "change": 0.... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1 | {
"plogp": {
"source": -0.31,
"target": 2.39,
"change": 2.7
},
"qed": {
"source": 0.3,
"target": 0.86,
"change": 0.56
},
"drd2": {
"source": 0.2,
"target": 0.63,
"change": 0.43
},
"bbbp": {
"source": 0.98,
"target": 1,
"change": 0.02
},
"mutagenicity": {... | 4 | train | seen | COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0d1ea4171af10ab2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> N#Cc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 1.52, "change": 11.59}, "qed": {"source": 0.5, "target": 0.81, "change": 0.31}, "drd2": {"source": 0.05, "target": 0.26, "change": 0.21}, "bbbp": {"source": 0.83, "target": 0.97, "change": 0.14}, ... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | N#Cc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | {
"plogp": {
"source": -10.07,
"target": 1.52,
"change": 11.59
},
"qed": {
"source": 0.5,
"target": 0.81,
"change": 0.31
},
"drd2": {
"source": 0.05,
"target": 0.26,
"change": 0.21
},
"bbbp": {
"source": 0.83,
"target": 0.97,
"change": 0.14
},
"mutagenic... | 1 | train | seen | N#Cc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:be2f4e23564e37bd | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 </SMILES> | {"source_smiles": "CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21", "properties": {"plogp": {"source": -2.29, "target": -0.6, "change": 1.69}, "qed": {"source": 0.51, "target": 0.68, "change": 0.17}, "drd2": {"source": 0.03, "target": 0.37, "change": 0.34}, "bbbp": {"source": 0.56, "target": 0.91, "chan... | drd2+plogp+qed | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CNS(C)(=O)=O)cc2ccccc21 | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | {
"plogp": {
"source": -2.29,
"target": -0.6,
"change": 1.69
},
"qed": {
"source": 0.51,
"target": 0.68,
"change": 0.17
},
"drd2": {
"source": 0.03,
"target": 0.37,
"change": 0.34
},
"bbbp": {
"source": 0.56,
"target": 0.91,
"change": 0.35
},
"mutagenici... | 0 | train | seen | CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CCCN2CCOCC2)cc2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:e79988fa0b137e27 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1", "properties": {"plogp": {"source": -0.06, "target": 1.2, "change": 1.26}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.03, "target": 0.43, "change": 0.4}, "bbbp": {"source": 0.18, "target": 0.39, "change... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cn(C)cc2[N+](=O)[O-])CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.06,
"target": 1.2,
"change": 1.26
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.03,
"target": 0.43,
"change": 0.4
},
"bbbp": {
"source": 0.18,
"target": 0.39,
"change": 0.21
},
"mutagenicity"... | 0 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b8d437afb5e2584d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 </SMILES> | {"source_smiles": "O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.68, "target": -20.11, "change": 1.57}, "qed": {"source": 0.52, "target": 0.66, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.88, "change": 0.85}, "bbbp": {"source": 0.76, "target": 0.84, "... | drd2+plogp+qed | O=C(CN1C(=O)C=CC1=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | {
"plogp": {
"source": -21.68,
"target": -20.11,
"change": 1.57
},
"qed": {
"source": 0.52,
"target": 0.66,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.88,
"change": 0.85
},
"bbbp": {
"source": 0.76,
"target": 0.84,
"change": 0.08
},
"mutagen... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccccn1 | drd2+plogp+qed |
mumoinstruct:train:6fbf34133cd507bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCNCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 </SMILES> | {"source_smiles": "CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCNCC1", "properties": {"plogp": {"source": -4.04, "target": 0.49, "change": 4.53}, "qed": {"source": 0.78, "target": 0.91, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.28, "change": 0.21}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, "mutagenicity"... | drd2+plogp+qed | CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCNCC1 | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | {
"plogp": {
"source": -4.04,
"target": 0.49,
"change": 4.53
},
"qed": {
"source": 0.78,
"target": 0.91,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.28,
"change": 0.21
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 4 | train | seen | CC(C)N1CCC(C)(c2nc3c(C(N)=O)cccc3[nH]2)CC1 | drd2+plogp+qed |
mumoinstruct:train:87a06af3691e5c49 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response ... | <SMILES> COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1", "properties": {"plogp": {"source": 0.24, "target": 1.79, "change": 1.55}, "qed": {"source": 0.64, "target": 0.83, "change": 0.19}, "drd2": {"source": 0.03, "target": 0.38, "change": 0.35}, "bbbp": {"source": 0.85, "target": 0.94, "change": 0.09}, "mutageni... | drd2+plogp+qed | CCc1nnnn1-c1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.24,
"target": 1.79,
"change": 1.55
},
"qed": {
"source": 0.64,
"target": 0.83,
"change": 0.19
},
"drd2": {
"source": 0.03,
"target": 0.38,
"change": 0.35
},
"bbbp": {
"source": 0.85,
"target": 0.94,
"change": 0.09
},
"mutagenicit... | 4 | train | seen | COc1ccc(C(C)(C)C)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:89f3996bf8402b6a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc([N+](=O)[O-])cc6)nn5)c4C2(CCN3C)CC1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) ... | <SMILES> COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O </SMILES> | {"source_smiles": "COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc([N+](=O)[O-])cc6)nn5)c4C2(CCN3C)CC1=O", "properties": {"plogp": {"source": -8.15, "target": -6.96, "change": 1.19}, "qed": {"source": 0.31, "target": 0.6, "change": 0.29}, "drd2": {"source": 0.02, "target": 0.44, "change": 0.42}, "bbbp": {"source": 0.9, "target": 0... | drd2+plogp+qed | COC1=CC2C3Cc4ccc(OC)c(OCc5cn(Cc6ccc([N+](=O)[O-])cc6)nn5)c4C2(CCN3C)CC1=O | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | {
"plogp": {
"source": -8.15,
"target": -6.96,
"change": 1.19
},
"qed": {
"source": 0.31,
"target": 0.6,
"change": 0.29
},
"drd2": {
"source": 0.02,
"target": 0.44,
"change": 0.42
},
"bbbp": {
"source": 0.9,
"target": 0.98,
"change": 0.08
},
"mutagenicit... | 0 | train | seen | COC1=CC2C3Cc4ccc(OC)c(OCc5ccc(Br)cc5)c4C2(CCN3C)CC1=O | drd2+plogp+qed |
mumoinstruct:train:4bf19ed914e48df2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should o... | <SMILES> O=C(Cc1cc(F)cc(F)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 0.46, "target": 2.12, "change": 1.66}, "qed": {"source": 0.78, "target": 0.9, "change": 0.12}, "drd2": {"source": 0.01, "target": 0.91, "change": 0.9}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "mutagenicity": {"s... | drd2+plogp+qed | O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1cc(F)cc(F)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.46,
"target": 2.12,
"change": 1.66
},
"qed": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"drd2": {
"source": 0.01,
"target": 0.91,
"change": 0.9
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicity"... | 1 | train | seen | O=C(Cc1cc(F)cc(F)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:94d63c7f87105794 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -0.81, "target": 0.9, "change": 1.71}, "qed": {"source": 0.52, "target": 0.89, "change": 0.37}, "drd2": {"source": 0.0, "target": 0.47, "change": 0.47}, "bbbp": {"source": 0.28, "target": 0.55, "change": 0... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cn4nnnc4S)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -0.81,
"target": 0.9,
"change": 1.71
},
"qed": {
"source": 0.52,
"target": 0.89,
"change": 0.37
},
"drd2": {
"source": 0,
"target": 0.47,
"change": 0.47
},
"bbbp": {
"source": 0.28,
"target": 0.55,
"change": 0.27
},
"mutagenicity":... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4CC4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:ae50babad7c7c7a7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr", "properties": {"plogp": {"source": 0.54, "target": 1.71, "change": 1.17}, "qed": {"source": 0.39, "target": 0.6, "change": 0.21}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.8, "target": 0.65, "change": -0.15}, "mutageni... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCOC(=O)CBr | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | {
"plogp": {
"source": 0.54,
"target": 1.71,
"change": 1.17
},
"qed": {
"source": 0.39,
"target": 0.6,
"change": 0.21
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.8,
"target": 0.65,
"change": -0.15
},
"mutagenicity"... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | drd2+plogp+qed |
mumoinstruct:train:107b92e354d34396 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </SMILES> | {"source_smiles": "CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1", "properties": {"plogp": {"source": -2.99, "target": -1.59, "change": 1.4}, "qed": {"source": 0.59, "target": 0.77, "change": 0.18}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.75, "target": 0.97, "change": 0.22... | drd2+plogp+qed | CCC(O)Cc1cn(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)nn1 | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -2.99,
"target": -1.59,
"change": 1.4
},
"qed": {
"source": 0.59,
"target": 0.77,
"change": 0.18
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.75,
"target": 0.97,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | CCN1CCC(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:9009d8e2c9d0c37f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should ... | <SMILES> CCN(CC)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 </SMILES> | {"source_smiles": "N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3", "properties": {"plogp": {"source": -0.21, "target": 0.92, "change": 1.13}, "qed": {"source": 0.58, "target": 0.91, "change": 0.33}, "drd2": {"source": 0.23, "target": 0.47, "change": 0.24}, "bbbp": {"source": 0.84, "target": 0.98, "change": 0.14}, "mutagenicity":... | drd2+plogp+qed | N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | CCN(CC)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | {
"plogp": {
"source": -0.21,
"target": 0.92,
"change": 1.13
},
"qed": {
"source": 0.58,
"target": 0.91,
"change": 0.33
},
"drd2": {
"source": 0.23,
"target": 0.47,
"change": 0.24
},
"bbbp": {
"source": 0.84,
"target": 0.98,
"change": 0.14
},
"mutagenici... | 1 | train | seen | CCN(CC)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 | drd2+plogp+qed |
mumoinstruct:train:d50f75840df1823e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.57, "target": 1.14, "change": 1.71}, "qed": {"source": 0.6, "target": 0.89, "change": 0.29}, "drd2": {"source": 0.04, "target": 0.7, "change": 0.66}, "bbbp": {"source": 0.94, "target": 0.99, "change": 0.05}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2nnnc2N)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.57,
"target": 1.14,
"change": 1.71
},
"qed": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"drd2": {
"source": 0.04,
"target": 0.7,
"change": 0.66
},
"bbbp": {
"source": 0.94,
"target": 0.99,
"change": 0.05
},
"mutagenicity... | 0 | train | seen | COc1ccc(F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:ff5956585f271923 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC1CN(c2nc(N)c(C(=O)NCCNS(C)(=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(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 </SMILES> | {"source_smiles": "CCC1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1", "properties": {"plogp": {"source": -0.37, "target": 1.08, "change": 1.45}, "qed": {"source": 0.34, "target": 0.51, "change": 0.17}, "drd2": {"source": 0.32, "target": 0.73, "change": 0.41}, "bbbp": {"source": 0.92, "target": 0.95... | drd2+plogp+qed | CCC1CN(c2nc(N)c(C(=O)NCCNS(C)(=O)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | CCC1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | {
"plogp": {
"source": -0.37,
"target": 1.08,
"change": 1.45
},
"qed": {
"source": 0.34,
"target": 0.51,
"change": 0.17
},
"drd2": {
"source": 0.32,
"target": 0.73,
"change": 0.41
},
"bbbp": {
"source": 0.92,
"target": 0.95,
"change": 0.03
},
"mutagenici... | 2 | train | seen | CCC1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:6739c3c112b30950 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase ... | <SMILES> O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "O=C(CCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -27.9, "target": -20.39, "change": 7.51}, "qed": {"source": 0.26, "target": 0.85, "change": 0.59}, "drd2": {"source": 0.03, "target": 0.65, "change": 0.62}, "bbbp": {"source": 0.91, "target": 0.98, "chan... | drd2+plogp+qed | O=C(CCOCCOCCO)Oc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(CC2CC2)CCC314 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -27.9,
"target": -20.39,
"change": 7.51
},
"qed": {
"source": 0.26,
"target": 0.85,
"change": 0.59
},
"drd2": {
"source": 0.03,
"target": 0.65,
"change": 0.62
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutageni... | 0 | train | seen | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:a3483e75a914860b | 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(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 </SMILES> | {"source_smiles": "CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.95, "target": -20.7, "change": 1.25}, "qed": {"source": 0.35, "target": 0.65, "change": 0.3}, "drd2": {"source": 0.02, "target": 0.7, "change": 0.68}, "bbbp": {"source": 0.56, "target": 0.81, "cha... | drd2+plogp+qed | CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | {
"plogp": {
"source": -21.95,
"target": -20.7,
"change": 1.25
},
"qed": {
"source": 0.35,
"target": 0.65,
"change": 0.3
},
"drd2": {
"source": 0.02,
"target": 0.7,
"change": 0.68
},
"bbbp": {
"source": 0.56,
"target": 0.81,
"change": 0.25
},
"mutagenici... | 0 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncn1 | drd2+plogp+qed |
mumoinstruct:train:7ac87e9a751cd031 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) an... | <SMILES> Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.49, "target": -19.42, "change": 1.07}, "qed": {"source": 0.21, "target": 0.47, "change": 0.26}, "drd2": {"source": 0.49, "target": 0.98, "change": 0.49}, "bbbp": {"source": 0.74, "target":... | drd2+plogp+qed | N=C(N)N=C(N)Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.49,
"target": -19.42,
"change": 1.07
},
"qed": {
"source": 0.21,
"target": 0.47,
"change": 0.26
},
"drd2": {
"source": 0.49,
"target": 0.98,
"change": 0.49
},
"bbbp": {
"source": 0.74,
"target": 0.95,
"change": 0.21
},
"mutagen... | 1 | train | seen | Nc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:bb6d8c9b28dcb926 | 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(Cc4ccccc4)cc32)CCN1 </SMILES> | {"source_smiles": "CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2", "properties": {"plogp": {"source": -1.6, "target": 0.54, "change": 2.14}, "qed": {"source": 0.78, "target": 0.92, "change": 0.14}, "drd2": {"source": 0.12, "target": 0.79, "change": 0.67}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mutage... | drd2+plogp+qed | CNS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1CCNC(C)C1)CC2 | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | {
"plogp": {
"source": -1.6,
"target": 0.54,
"change": 2.14
},
"qed": {
"source": 0.78,
"target": 0.92,
"change": 0.14
},
"drd2": {
"source": 0.12,
"target": 0.79,
"change": 0.67
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity... | 4 | train | seen | CC1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc32)CCN1 | drd2+plogp+qed |
mumoinstruct:train:b7c60da4c6cdae61 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized ... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.43, "target": 2.56, "change": 7.99}, "qed": {"source": 0.29, "target": 0.52, "change": 0.23}, "drd2": {"source": 0.06, "target": 0.51, "change": 0.45}, "bbbp": {"source": 0.89, "tar... | drd2+plogp+qed | O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | {
"plogp": {
"source": -5.43,
"target": 2.56,
"change": 7.99
},
"qed": {
"source": 0.29,
"target": 0.52,
"change": 0.23
},
"drd2": {
"source": 0.06,
"target": 0.51,
"change": 0.45
},
"bbbp": {
"source": 0.89,
"target": 0.83,
"change": -0.06
},
"mutagenic... | 2 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:804e5a1f6864d187 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCCc1cncnc1N1CCC(NCCc2ccc(O)cc2)CC1 </SMILES> | {"source_smiles": "CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1", "properties": {"plogp": {"source": -0.46, "target": 1.35, "change": 1.81}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.54, "change": 0.48}, "bbbp": {"source": 0.76, "target": 0.88, "change": 0.12}, "mutagenicit... | drd2+plogp+qed | CCCc1cncnc1N1CCC(NCCc2nc(O)cc(O)n2)CC1 | CCCc1cncnc1N1CCC(NCCc2ccc(O)cc2)CC1 | {
"plogp": {
"source": -0.46,
"target": 1.35,
"change": 1.81
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.54,
"change": 0.48
},
"bbbp": {
"source": 0.76,
"target": 0.88,
"change": 0.12
},
"mutagenici... | 1 | train | seen | CCCc1cncnc1N1CCC(NCCc2ccc(O)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:73dacf498ce942bf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO", "properties": {"plogp": {"source": 0.2, "target": 2.64, "change": 2.44}, "qed": {"source": 0.42, "target": 0.9, "change": 0.48}, "drd2": {"source": 0.01, "target": 0.62, "change": 0.61}, "bbbp": {"source": 0.92, "target": 0.97, "change": 0.05}, "mutagenicity": {"so... | drd2+plogp+qed | O=C(CC(=O)NC1CCN(Cc2ccccc2)CC1)NO | O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 0.2,
"target": 2.64,
"change": 2.44
},
"qed": {
"source": 0.42,
"target": 0.9,
"change": 0.48
},
"drd2": {
"source": 0.01,
"target": 0.62,
"change": 0.61
},
"bbbp": {
"source": 0.92,
"target": 0.97,
"change": 0.05
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7828b0c68dc3a9b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cncc(N2CC3CNCC3C2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> c1ccc(COc2cncc(N3CC4CNCC4C3)c2)cc1 </SMILES> | {"source_smiles": "COc1cncc(N2CC3CNCC3C2)c1", "properties": {"plogp": {"source": -1.3, "target": 0.09, "change": 1.39}, "qed": {"source": 0.8, "target": 0.94, "change": 0.14}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.93, "target": 0.95, "change": 0.02}, "mutagenicity": {"source": 0... | drd2+plogp+qed | COc1cncc(N2CC3CNCC3C2)c1 | c1ccc(COc2cncc(N3CC4CNCC4C3)c2)cc1 | {
"plogp": {
"source": -1.3,
"target": 0.09,
"change": 1.39
},
"qed": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.93,
"target": 0.95,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | c1ccc(COc2cncc(N3CC4CNCC4C3)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:85bcad31c24ae605 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1 </SMILES> | {"source_smiles": "NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1", "properties": {"plogp": {"source": 0.45, "target": 1.87, "change": 1.42}, "qed": {"source": 0.45, "target": 0.84, "change": 0.39}, "drd2": {"source": 0.0, "target": 0.2, "change": 0.2}, "bbbp": {"source": 0.92, "target": 0.99, "change": 0.07}, "mutagenicity":... | drd2+plogp+qed | NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1 | CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1 | {
"plogp": {
"source": 0.45,
"target": 1.87,
"change": 1.42
},
"qed": {
"source": 0.45,
"target": 0.84,
"change": 0.39
},
"drd2": {
"source": 0,
"target": 0.2,
"change": 0.2
},
"bbbp": {
"source": 0.92,
"target": 0.99,
"change": 0.07
},
"mutagenicity": {... | 0 | train | seen | CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1 | drd2+plogp+qed |
mumoinstruct:train:2bd27cc6ce14e7e7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 </SMILES> | {"source_smiles": "Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2", "properties": {"plogp": {"source": -3.35, "target": 0.83, "change": 4.18}, "qed": {"source": 0.56, "target": 0.77, "change": 0.21}, "drd2": {"source": 0.09, "target": 0.59, "change": 0.5}, "bbbp": {"source": 0.97, "target": 0.99, "chan... | drd2+plogp+qed | Cc1nnc2n1-c1sccc1CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)C2 | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | {
"plogp": {
"source": -3.35,
"target": 0.83,
"change": 4.18
},
"qed": {
"source": 0.56,
"target": 0.77,
"change": 0.21
},
"drd2": {
"source": 0.09,
"target": 0.59,
"change": 0.5
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 4 | train | seen | Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccc(F)cc5C4)CC3)CC2)ccn1 | drd2+plogp+qed |
mumoinstruct:train:88e9e29ad5b435ec | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 </SMILES> | {"source_smiles": "O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -19.84, "target": -18.78, "change": 1.06}, "qed": {"source": 0.35, "target": 0.51, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.5, "change": 0.45}, "bbbp": {"source": 0.71, "target": 0.79... | drd2+plogp+qed | O=C(C=CC(=O)OCCc1ccccc1)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | {
"plogp": {
"source": -19.84,
"target": -18.78,
"change": 1.06
},
"qed": {
"source": 0.35,
"target": 0.51,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.5,
"change": 0.45
},
"bbbp": {
"source": 0.71,
"target": 0.79,
"change": 0.08
},
"mutageni... | 4 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc2ccccc2c1 | drd2+plogp+qed |
mumoinstruct:train:9bb27ff7d5c1ec70 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOc1noc2c1CCNCC2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a val... | <SMILES> c1ccc(COc2noc3c2CCNCC3)cc1 </SMILES> | {"source_smiles": "CCOc1noc2c1CCNCC2", "properties": {"plogp": {"source": -4.34, "target": -2.97, "change": 1.37}, "qed": {"source": 0.73, "target": 0.9, "change": 0.17}, "drd2": {"source": 0.14, "target": 0.66, "change": 0.52}, "bbbp": {"source": 0.98, "target": 0.98, "change": 0.0}, "mutagenicity": {"source": 0.27, "... | drd2+plogp+qed | CCOc1noc2c1CCNCC2 | c1ccc(COc2noc3c2CCNCC3)cc1 | {
"plogp": {
"source": -4.34,
"target": -2.97,
"change": 1.37
},
"qed": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"drd2": {
"source": 0.14,
"target": 0.66,
"change": 0.52
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity"... | 2 | train | seen | c1ccc(COc2noc3c2CCNCC3)cc1 | drd2+plogp+qed |
mumoinstruct:train:c3f1aa386470b713 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCNC(=O)CBr </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br </SMILES> | {"source_smiles": "CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCNC(=O)CBr", "properties": {"plogp": {"source": 0.3, "target": 1.71, "change": 1.41}, "qed": {"source": 0.46, "target": 0.6, "change": 0.14}, "drd2": {"source": 0.03, "target": 0.3, "change": 0.27}, "bbbp": {"source": 0.76, "target": 0.65, "change": -0.11}, "mutageni... | drd2+plogp+qed | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)CCCNC(=O)CBr | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | {
"plogp": {
"source": 0.3,
"target": 1.71,
"change": 1.41
},
"qed": {
"source": 0.46,
"target": 0.6,
"change": 0.14
},
"drd2": {
"source": 0.03,
"target": 0.3,
"change": 0.27
},
"bbbp": {
"source": 0.76,
"target": 0.65,
"change": -0.11
},
"mutagenicity"... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2(O)Cc1ccccc1Br | drd2+plogp+qed |
mumoinstruct:train:f09189c67bc808f6 | 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)C1(O)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.84, "change": 6.54}, "qed": {"source": 0.48, "target": 0.75, "change": 0.27}, "drd2": {"source": 0.04, "target": 0.82, "change": 0.78}, "bbbp": {"source": 0.94, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1(O)CC1 | {
"plogp": {
"source": -4.7,
"target": 1.84,
"change": 6.54
},
"qed": {
"source": 0.48,
"target": 0.75,
"change": 0.27
},
"drd2": {
"source": 0.04,
"target": 0.82,
"change": 0.78
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C1(O)CC1 | drd2+plogp+qed |
mumoinstruct:train:616ca708ded7d364 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 </SMILES> | {"source_smiles": "O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O", "properties": {"plogp": {"source": 0.15, "target": 1.42, "change": 1.27}, "qed": {"source": 0.28, "target": 0.44, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.29, "change": 0.24}, "bbbp": {"source": 0.45, "target": 0.72, "chang... | drd2+plogp+qed | O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]c1=O | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | {
"plogp": {
"source": 0.15,
"target": 1.42,
"change": 1.27
},
"qed": {
"source": 0.28,
"target": 0.44,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.29,
"change": 0.24
},
"bbbp": {
"source": 0.45,
"target": 0.72,
"change": 0.27
},
"mutagenicit... | 1 | train | seen | Cc1nc2c(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 | drd2+plogp+qed |
mumoinstruct:train:0e6f21b38d759c54 | 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)c2c(F)cccc12 </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": 0.95, "change": 1.54}, "qed": {"source": 0.22, "target": 0.45, "change": 0.23}, "drd2": {"source": 0.27, "target": 0.88, "change": 0.61}, "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)c2c(F)cccc12 | {
"plogp": {
"source": -0.59,
"target": 0.95,
"change": 1.54
},
"qed": {
"source": 0.22,
"target": 0.45,
"change": 0.23
},
"drd2": {
"source": 0.27,
"target": 0.88,
"change": 0.61
},
"bbbp": {
"source": 0.19,
"target": 0.64,
"change": 0.45
},
"mutagenici... | 1 | train | seen | O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12 | drd2+plogp+qed |
mumoinstruct:train:8778f307580fef8c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)c(F)c1 </SMILES> | {"source_smiles": "COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1", "properties": {"plogp": {"source": -6.23, "target": -1.7, "change": 4.53}, "qed": {"source": 0.6, "target": 0.78, "change": 0.18}, "drd2": {"source": 0.03, "target": 0.39, "change": 0.36}, "bbbp": {"source": 0.87, "target": 1.0, "change... | drd2+plogp+qed | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(C=C2CN3C4CCC3C(C(=O)OC)C2C4)cc1 | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)c(F)c1 | {
"plogp": {
"source": -6.23,
"target": -1.7,
"change": 4.53
},
"qed": {
"source": 0.6,
"target": 0.78,
"change": 0.18
},
"drd2": {
"source": 0.03,
"target": 0.39,
"change": 0.36
},
"bbbp": {
"source": 0.87,
"target": 1,
"change": 0.13
},
"mutagenicity":... | 1 | train | seen | COC(=O)C1C2CC3CCC1N3CC2=Cc1ccc(F)c(F)c1 | drd2+plogp+qed |
mumoinstruct:train:f77abca96e7bad64 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)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(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.31, "target": 0.82, "change": 1.13}, "qed": {"source": 0.37, "target": 0.52, "change": 0.15}, "drd2": {"source": 0.19, "target": 0.48, "change": 0.29}, "bbbp": {"source": 0.44, "target": 0.51, "change":... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(C=NO)o4)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.31,
"target": 0.82,
"change": 1.13
},
"qed": {
"source": 0.37,
"target": 0.52,
"change": 0.15
},
"drd2": {
"source": 0.19,
"target": 0.48,
"change": 0.29
},
"bbbp": {
"source": 0.44,
"target": 0.51,
"change": 0.07
},
"mutagenici... | 0 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4cc(-c5ccc(F)cc5)no4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:8ec0f6fcd88cb528 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 </SMILES> | {"source_smiles": "CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1", "properties": {"plogp": {"source": 0.86, "target": 1.92, "change": 1.06}, "qed": {"source": 0.44, "target": 0.59, "change": 0.15}, "drd2": {"source": 0.31, "target": 0.78, "change": 0.47}, "bbbp": {"source": 0.41, "target": 0.82, "change": 0.41}, "m... | drd2+plogp+qed | CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NCC(O)c1cccc(Cl)c1 | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | {
"plogp": {
"source": 0.86,
"target": 1.92,
"change": 1.06
},
"qed": {
"source": 0.44,
"target": 0.59,
"change": 0.15
},
"drd2": {
"source": 0.31,
"target": 0.78,
"change": 0.47
},
"bbbp": {
"source": 0.41,
"target": 0.82,
"change": 0.41
},
"mutagenicit... | 2 | train | seen | CC(Cc1c[nH]c2cc(Cl)ccc12)NCC(O)c1cccc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:6f5c21ca59dd72b4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 </SMILES> | {"source_smiles": "COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1", "properties": {"plogp": {"source": -0.52, "target": 1.6, "change": 2.12}, "qed": {"source": 0.48, "target": 0.68, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.85, "target": 0.93, "change": 0.08}, "mutag... | drd2+plogp+qed | COCCNC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1 | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.6,
"change": 2.12
},
"qed": {
"source": 0.48,
"target": 0.68,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.85,
"target": 0.93,
"change": 0.08
},
"mutagenicity": ... | 2 | train | seen | O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:7afde5aa6277eba8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -27.45, "target": -20.83, "change": 6.62}, "qed": {"source": 0.62, "target": 0.75, "change": 0.13}, "drd2": {"source": 0.48, "target": 0.87, "change": 0.39}, "bbbp": {"source": 0.92, "target": 0.95, "change": 0.03}... | drd2+plogp+qed | Oc1ccc2c3c1OC1C(N=C=S)CCC4(O)C(C2)N(CC2CC2)CCC314 | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -27.45,
"target": -20.83,
"change": 6.62
},
"qed": {
"source": 0.62,
"target": 0.75,
"change": 0.13
},
"drd2": {
"source": 0.48,
"target": 0.87,
"change": 0.39
},
"bbbp": {
"source": 0.92,
"target": 0.95,
"change": 0.03
},
"mutagen... | 5 | train | seen | NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3f3dd9e7331057e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCc1c[nH]c2ccc(OC(=O)C(=O)O)cc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> COc1ccc2[nH]cc(CCN)c2c1 </SMILES> | {"source_smiles": "NCCc1c[nH]c2ccc(OC(=O)C(=O)O)cc12", "properties": {"plogp": {"source": -0.22, "target": 0.97, "change": 1.19}, "qed": {"source": 0.42, "target": 0.77, "change": 0.35}, "drd2": {"source": 0.12, "target": 0.78, "change": 0.66}, "bbbp": {"source": 0.76, "target": 0.92, "change": 0.16}, "mutagenicity": {... | drd2+plogp+qed | NCCc1c[nH]c2ccc(OC(=O)C(=O)O)cc12 | COc1ccc2[nH]cc(CCN)c2c1 | {
"plogp": {
"source": -0.22,
"target": 0.97,
"change": 1.19
},
"qed": {
"source": 0.42,
"target": 0.77,
"change": 0.35
},
"drd2": {
"source": 0.12,
"target": 0.78,
"change": 0.66
},
"bbbp": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"mutagenici... | 1 | train | seen | COc1ccc2[nH]cc(CCN)c2c1 | drd2+plogp+qed |
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