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:741ad1e11d9a8914 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized l... | <SMILES> CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1", "properties": {"plogp": {"source": -5.38, "target": 2.56, "change": 7.94}, "qed": {"source": 0.33, "target": 0.52, "change": 0.19}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.79, "targ... | drd2+plogp+qed | O=C(NS(=O)(=O)NC12CC3CC(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": -5.38,
"target": 2.56,
"change": 7.94
},
"qed": {
"source": 0.33,
"target": 0.52,
"change": 0.19
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.79,
"target": 0.83,
"change": 0.04
},
"mutagenici... | 1 | train | seen | CCS(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:16c539425f706be8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.2, "change": 1.31}, "qed": {"source": 0.5, "target": 0.76, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.19, "target": 0.39, "chang... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.2,
"change": 1.31
},
"qed": {
"source": 0.5,
"target": 0.76,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.19,
"target": 0.39,
"change": 0.2
},
"mutagenicity"... | 1 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:aa019a7ff008db3e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1 </SMILES> | {"source_smiles": "COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1", "properties": {"plogp": {"source": 0.75, "target": 1.8, "change": 1.05}, "qed": {"source": 0.26, "target": 0.44, "change": 0.18}, "drd2": {"source": 0.27, "target": 0.82, "change": 0.55}, "bbbp": {"source": 0.88, "target": 0.86, "change... | drd2+plogp+qed | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])o2)CC1 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1 | {
"plogp": {
"source": 0.75,
"target": 1.8,
"change": 1.05
},
"qed": {
"source": 0.26,
"target": 0.44,
"change": 0.18
},
"drd2": {
"source": 0.27,
"target": 0.82,
"change": 0.55
},
"bbbp": {
"source": 0.88,
"target": 0.86,
"change": -0.02
},
"mutagenicit... | 5 | train | seen | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccccc2Cl)CC1 | drd2+plogp+qed |
mumoinstruct:train:513f799feb4bd295 | 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> Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.56, "target": -19.04, "change": 5.52}, "qed": {"source": 0.32, "target": 0.66, "change": 0.34}, "drd2": {"source": 0.49, "target": 0.95, "change": 0.46}, "bbbp": {"source": 0.85, "target"... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4[nH]c(-c5ccccc5)c(-c5ccccc5)c4CC4(O)C(C2)N(CC2CC2)CCC314 | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.56,
"target": -19.04,
"change": 5.52
},
"qed": {
"source": 0.32,
"target": 0.66,
"change": 0.34
},
"drd2": {
"source": 0.49,
"target": 0.95,
"change": 0.46
},
"bbbp": {
"source": 0.85,
"target": 0.98,
"change": 0.13
},
"mutagen... | 0 | train | seen | Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:37e6de0348b3a35f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N", "properties": {"plogp": {"source": -1.56, "target": 0.9, "change": 2.46}, "qed": {"source": 0.75, "target": 0.91, "change": 0.16}, "drd2": {"source": 0.03, "target": 0.24, "change": 0.21}, "bbbp": {"source": 0.3, "target": 0.55, "change": 0.25}, "mutage... | drd2+plogp+qed | NC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1N | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.56,
"target": 0.9,
"change": 2.46
},
"qed": {
"source": 0.75,
"target": 0.91,
"change": 0.16
},
"drd2": {
"source": 0.03,
"target": 0.24,
"change": 0.21
},
"bbbp": {
"source": 0.3,
"target": 0.55,
"change": 0.25
},
"mutagenicity... | 1 | train | seen | CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | 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)c1ccncc1 </SMILES> | {"source_smiles": "NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O", "properties": {"plogp": {"source": -21.6, "target": -20.1, "change": 1.5}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.06, "target": 0.83, "change": 0.77}, "bbbp": {"source": 0.52, "target": 0.79, "chang... | drd2+plogp+qed | NC(CSCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)C(=O)O | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | {
"plogp": {
"source": -21.6,
"target": -20.1,
"change": 1.5
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.06,
"target": 0.83,
"change": 0.77
},
"bbbp": {
"source": 0.52,
"target": 0.79,
"change": 0.27
},
"mutagenici... | 5 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccncc1 | drd2+plogp+qed |
mumoinstruct:train:07f544c026b68901 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl </SMILES> | {"source_smiles": "C=CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O", "properties": {"plogp": {"source": 1.42, "target": 2.66, "change": 1.24}, "qed": {"source": 0.29, "target": 0.65, "change": 0.36}, "drd2": {"source": 0.02, "target": 0.38, "change": 0.36}, "bbbp": {"source": 0.97, "target": 0.97, "change": 0.0... | drd2+plogp+qed | C=CCC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | {
"plogp": {
"source": 1.42,
"target": 2.66,
"change": 1.24
},
"qed": {
"source": 0.29,
"target": 0.65,
"change": 0.36
},
"drd2": {
"source": 0.02,
"target": 0.38,
"change": 0.36
},
"bbbp": {
"source": 0.97,
"target": 0.97,
"change": 0
},
"mutagenicity":... | 5 | train | seen | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:568602944193333e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 </SMILES> | {"source_smiles": "NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1", "properties": {"plogp": {"source": 0.19, "target": 1.31, "change": 1.12}, "qed": {"source": 0.73, "target": 0.84, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.54, "change": 0.53}, "bbbp": {"source": 0.72, "target": 0.94, "change": 0.22}, "... | drd2+plogp+qed | NS(=O)(=O)c1ccc(Cl)c(C(=O)NCC2CN(Cc3ccccc3)CCO2)c1 | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | {
"plogp": {
"source": 0.19,
"target": 1.31,
"change": 1.12
},
"qed": {
"source": 0.73,
"target": 0.84,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.54,
"change": 0.53
},
"bbbp": {
"source": 0.72,
"target": 0.94,
"change": 0.22
},
"mutagenicit... | 0 | train | seen | COc1cc(Cl)ccc1C(=O)NCC1CN(Cc2ccccc2)CCO1 | drd2+plogp+qed |
mumoinstruct:train:d6ba64bb790b67f7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.78, "target": 1.51, "change": 2.29}, "qed": {"source": 0.57, "target": 0.87, "change": 0.3}, "drd2": {"source": 0.01, "target": 0.7, "change": 0.69}, "bbbp": {"source": 0.8, "target": 0.96, "change": 0.16}, "muta... | drd2+plogp+qed | COc1ccc(-n2nnnc2S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": -0.78,
"target": 1.51,
"change": 2.29
},
"qed": {
"source": 0.57,
"target": 0.87,
"change": 0.3
},
"drd2": {
"source": 0.01,
"target": 0.7,
"change": 0.69
},
"bbbp": {
"source": 0.8,
"target": 0.96,
"change": 0.16
},
"mutagenicity"... | 0 | train | seen | COc1ccc(Cl)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:6ed0d480ad79ee53 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5", "properties": {"plogp": {"source": -28.36, "target": -26.19, "change": 2.17}, "qed": {"source": 0.59, "target": 0.81, "change": 0.22}, "drd2": {"source": 0.09, "target": 0.47, "change": 0.38}, "bbbp": {"source": 0.91, "target": 0.98, "change": 0.07}, "... | drd2+plogp+qed | CN1CCC23c4c5ccc(OS(=O)(=O)O)c4OC2C(O)C=CC3C1C5 | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | {
"plogp": {
"source": -28.36,
"target": -26.19,
"change": 2.17
},
"qed": {
"source": 0.59,
"target": 0.81,
"change": 0.22
},
"drd2": {
"source": 0.09,
"target": 0.47,
"change": 0.38
},
"bbbp": {
"source": 0.91,
"target": 0.98,
"change": 0.07
},
"mutagen... | 1 | train | seen | CN1CCC23c4c5ccc(Nc6ccccc6)c4OC2C(O)C=CC3C1C5 | drd2+plogp+qed |
mumoinstruct:train:3a12ab132cf4d151 | 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> CCOC(=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": -2.18, "change": 1.53}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.1, "target": 0.54, "change": 0.44}, "bbbp": {"source": 0.85, "target": 0.99, "change": 0.14},... | drd2+plogp+qed | CC(S)C(=O)NCC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | {
"plogp": {
"source": -3.71,
"target": -2.18,
"change": 1.53
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.1,
"target": 0.54,
"change": 0.44
},
"bbbp": {
"source": 0.85,
"target": 0.99,
"change": 0.14
},
"mutagenicit... | 2 | train | seen | CCOC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | drd2+plogp+qed |
mumoinstruct:train:dd5123f548780b35 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC12CCC3(CC1CNC(=O)C(CO)NC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 </SMILES> | {"source_smiles": "COC12CCC3(CC1CNC(=O)C(CO)NC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5", "properties": {"plogp": {"source": -22.19, "target": -19.84, "change": 2.35}, "qed": {"source": 0.4, "target": 0.68, "change": 0.28}, "drd2": {"source": 0.03, "target": 0.33, "change": 0.3}, "bbbp": {"source": 0.8, "target": 0.94, "... | drd2+plogp+qed | COC12CCC3(CC1CNC(=O)C(CO)NC(C)=O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | {
"plogp": {
"source": -22.19,
"target": -19.84,
"change": 2.35
},
"qed": {
"source": 0.4,
"target": 0.68,
"change": 0.28
},
"drd2": {
"source": 0.03,
"target": 0.33,
"change": 0.3
},
"bbbp": {
"source": 0.8,
"target": 0.94,
"change": 0.14
},
"mutagenici... | 1 | train | seen | COC12CCC3(CC1C(O)c1ccccc1)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:8809b0d82e36d8c4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sho... | <SMILES> CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 </SMILES> | {"source_smiles": "C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1", "properties": {"plogp": {"source": 1.2, "target": 2.27, "change": 1.07}, "qed": {"source": 0.62, "target": 0.74, "change": 0.12}, "drd2": {"source": 0.0, "target": 0.31, "change": 0.31}, "bbbp": {"source": 0.39, "target": 0.95, "change": 0.56}, "mutagenicity"... | drd2+plogp+qed | C[N+](C)([O-])CCC(c1ccc(Cl)cc1)c1ccccn1 | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | {
"plogp": {
"source": 1.2,
"target": 2.27,
"change": 1.07
},
"qed": {
"source": 0.62,
"target": 0.74,
"change": 0.12
},
"drd2": {
"source": 0,
"target": 0.31,
"change": 0.31
},
"bbbp": {
"source": 0.39,
"target": 0.95,
"change": 0.56
},
"mutagenicity": ... | 4 | train | seen | CCN(CC)CCC(c1ccc(Cl)cc1)c1ccccn1 | drd2+plogp+qed |
mumoinstruct:train:024ab57b789eaad7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 </SMILES> | {"source_smiles": "Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1", "properties": {"plogp": {"source": 0.79, "target": 3.53, "change": 2.74}, "qed": {"source": 0.22, "target": 0.38, "change": 0.16}, "drd2": {"source": 0.07, "target": 0.91, "change": 0.84}, "bbbp": {"source": 0.95, "target": 0.96, "chan... | drd2+plogp+qed | Fc1ccc(Cn2c(NC3CCN(CCC=C4c5ccccc5CCc5ccccc54)CC3)nc3ccccc32)cc1 | Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 | {
"plogp": {
"source": 0.79,
"target": 3.53,
"change": 2.74
},
"qed": {
"source": 0.22,
"target": 0.38,
"change": 0.16
},
"drd2": {
"source": 0.07,
"target": 0.91,
"change": 0.84
},
"bbbp": {
"source": 0.95,
"target": 0.96,
"change": 0.01
},
"mutagenicit... | 5 | train | seen | Fc1ccc(Cn2c(NC3CCN(CCCc4ccccc4)CC3)nc3ccccc32)cc1 | drd2+plogp+qed |
mumoinstruct:train:921167c8b11644be | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized lo... | <SMILES> Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES> | {"source_smiles": "Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314", "properties": {"plogp": {"source": -24.9, "target": -18.36, "change": 6.54}, "qed": {"source": 0.18, "target": 0.34, "change": 0.16}, "drd2": {"source": 0.15, "target": 0.61, "change": 0.46}, "bbbp": {"source": 0.96, "tar... | drd2+plogp+qed | Oc1ccc2c3c1OC1c4c(c5ccccc5n4Cc4c(F)c(F)c(F)c(F)c4F)CC4(O)C(C2)N(CC2CC2)CCC314 | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -24.9,
"target": -18.36,
"change": 6.54
},
"qed": {
"source": 0.18,
"target": 0.34,
"change": 0.16
},
"drd2": {
"source": 0.15,
"target": 0.61,
"change": 0.46
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicit... | 0 | train | seen | Nc1ccccc1Cn1c2c(c3ccccc31)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:2691498339056db7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NCCN1CCN(S(=O)(=O)C2CC2)CC1)c1ccc2c(c1)OCO2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 </SMILES> | {"source_smiles": "O=C(NCCN1CCN(S(=O)(=O)C2CC2)CC1)c1ccc2c(c1)OCO2", "properties": {"plogp": {"source": -0.45, "target": 1.21, "change": 1.66}, "qed": {"source": 0.76, "target": 0.87, "change": 0.11}, "drd2": {"source": 0.01, "target": 0.23, "change": 0.22}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mu... | drd2+plogp+qed | O=C(NCCN1CCN(S(=O)(=O)C2CC2)CC1)c1ccc2c(c1)OCO2 | O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 | {
"plogp": {
"source": -0.45,
"target": 1.21,
"change": 1.66
},
"qed": {
"source": 0.76,
"target": 0.87,
"change": 0.11
},
"drd2": {
"source": 0.01,
"target": 0.23,
"change": 0.22
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenici... | 2 | train | seen | O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2 | drd2+plogp+qed |
mumoinstruct:train:ca79283cbb714475 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": -0.27, "change": 3.02}, "qed": {"source": 0.35, "target": 0.79, "change": 0.44}, "drd2": {"source": 0.04, "target": 0.27, "change": 0.23}, "bbbp": {"source": 0.16, "target": 0.52, "ch... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(C4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": -0.27,
"change": 3.02
},
"qed": {
"source": 0.35,
"target": 0.79,
"change": 0.44
},
"drd2": {
"source": 0.04,
"target": 0.27,
"change": 0.23
},
"bbbp": {
"source": 0.16,
"target": 0.52,
"change": 0.36
},
"mutagenic... | 1 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:87aa3324e2e77075 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
You... | <SMILES> CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1", "properties": {"plogp": {"source": 0.04, "target": 1.09, "change": 1.05}, "qed": {"source": 0.64, "target": 0.86, "change": 0.22}, "drd2": {"source": 0.15, "target": 0.81, "change": 0.66}, "bbbp": {"source": 0.97, "target": 0.99, "change": 0.02}... | drd2+plogp+qed | O=S(=O)(NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1)N1CCOCC1 | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.04,
"target": 1.09,
"change": 1.05
},
"qed": {
"source": 0.64,
"target": 0.86,
"change": 0.22
},
"drd2": {
"source": 0.15,
"target": 0.81,
"change": 0.66
},
"bbbp": {
"source": 0.97,
"target": 0.99,
"change": 0.02
},
"mutagenicit... | 0 | train | seen | CC(=O)NC1CCC(CCN2CCN(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:4a05c212c203f2b1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc(COCC(c2ccccc2)N2CCNCC2)cc(OC)c1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> Clc1ccc(COCC(c2ccccc2)N2CCNCC2)cc1Cl </SMILES> | {"source_smiles": "COc1cc(COCC(c2ccccc2)N2CCNCC2)cc(OC)c1OC", "properties": {"plogp": {"source": 0.88, "target": 1.89, "change": 1.01}, "qed": {"source": 0.72, "target": 0.83, "change": 0.11}, "drd2": {"source": 0.17, "target": 0.65, "change": 0.48}, "bbbp": {"source": 0.91, "target": 0.95, "change": 0.04}, "mutagenici... | drd2+plogp+qed | COc1cc(COCC(c2ccccc2)N2CCNCC2)cc(OC)c1OC | Clc1ccc(COCC(c2ccccc2)N2CCNCC2)cc1Cl | {
"plogp": {
"source": 0.88,
"target": 1.89,
"change": 1.01
},
"qed": {
"source": 0.72,
"target": 0.83,
"change": 0.11
},
"drd2": {
"source": 0.17,
"target": 0.65,
"change": 0.48
},
"bbbp": {
"source": 0.91,
"target": 0.95,
"change": 0.04
},
"mutagenicit... | 5 | train | seen | Clc1ccc(COCC(c2ccccc2)N2CCNCC2)cc1Cl | drd2+plogp+qed |
mumoinstruct:train:50ab0e0237bace99 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 </SMILES> | {"source_smiles": "O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1", "properties": {"plogp": {"source": 1.93, "target": 2.94, "change": 1.01}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.91, "change": 0.9}, "bbbp": {"source": 0.95, "target": 0.96, "change": 0.01}, "muta... | drd2+plogp+qed | O=C(Cc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccccc2)CC1 | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | {
"plogp": {
"source": 1.93,
"target": 2.94,
"change": 1.01
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.91,
"change": 0.9
},
"bbbp": {
"source": 0.95,
"target": 0.96,
"change": 0.01
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b01ded7111f876d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C)c2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 </SMILES> | {"source_smiles": "CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C)c2=O)CC1", "properties": {"plogp": {"source": -0.81, "target": 0.57, "change": 1.38}, "qed": {"source": 0.65, "target": 0.78, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.33, "change": 0.32}, "bbbp": {"source": 0.99, "target": 0.97, "change": -0.02}, "m... | drd2+plogp+qed | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(C)c2=O)CC1 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 | {
"plogp": {
"source": -0.81,
"target": 0.57,
"change": 1.38
},
"qed": {
"source": 0.65,
"target": 0.78,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.33,
"change": 0.32
},
"bbbp": {
"source": 0.99,
"target": 0.97,
"change": -0.02
},
"mutagenic... | 4 | train | seen | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2c[nH]cn2)CC1 | drd2+plogp+qed |
mumoinstruct:train:0ec2f124c39f7f40 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 </SMILES> | {"source_smiles": "COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": -0.09, "target": 1.07, "change": 1.16}, "qed": {"source": 0.7, "target": 0.85, "change": 0.15}, "drd2": {"source": 0.03, "target": 0.47, "change": 0.44}, "bbbp": {"source": 0.86, "target": 0.94, "change": 0.08}, "mutagenicity... | drd2+plogp+qed | COc1ccc(-n2cnnn2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | {
"plogp": {
"source": -0.09,
"target": 1.07,
"change": 1.16
},
"qed": {
"source": 0.7,
"target": 0.85,
"change": 0.15
},
"drd2": {
"source": 0.03,
"target": 0.47,
"change": 0.44
},
"bbbp": {
"source": 0.86,
"target": 0.94,
"change": 0.08
},
"mutagenicit... | 1 | train | seen | COc1ccc(OC)c(CNC2CCCNC2c2ccccc2)c1 | drd2+plogp+qed |
mumoinstruct:train:4c6c9d09410af808 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response sh... | <SMILES> OC(CNCCOc1ccc(F)cc1)COc1ccccc1 </SMILES> | {"source_smiles": "NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.52, "target": 1.03, "change": 1.55}, "qed": {"source": 0.34, "target": 0.7, "change": 0.36}, "drd2": {"source": 0.37, "target": 0.85, "change": 0.48}, "bbbp": {"source": 0.31, "target": 0.8, "change": 0.49}, "mutagenicit... | drd2+plogp+qed | NCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | {
"plogp": {
"source": -0.52,
"target": 1.03,
"change": 1.55
},
"qed": {
"source": 0.34,
"target": 0.7,
"change": 0.36
},
"drd2": {
"source": 0.37,
"target": 0.85,
"change": 0.48
},
"bbbp": {
"source": 0.31,
"target": 0.8,
"change": 0.49
},
"mutagenicity... | 5 | train | seen | OC(CNCCOc1ccc(F)cc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:f00c786b40e81480 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(N2CCNCC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 </SMILES> | {"source_smiles": "c1ccc(N2CCNCC2)cc1", "properties": {"plogp": {"source": 0.94, "target": 2.1, "change": 1.16}, "qed": {"source": 0.66, "target": 0.91, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.54, "change": 0.52}, "bbbp": {"source": 0.99, "target": 0.97, "change": -0.02}, "mutagenicity": {"source": 0.15, ... | drd2+plogp+qed | c1ccc(N2CCNCC2)cc1 | c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 | {
"plogp": {
"source": 0.94,
"target": 2.1,
"change": 1.16
},
"qed": {
"source": 0.66,
"target": 0.91,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.54,
"change": 0.52
},
"bbbp": {
"source": 0.99,
"target": 0.97,
"change": -0.02
},
"mutagenicit... | 4 | train | seen | c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ede30298fef3608b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and i... | <SMILES> O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 </SMILES> | {"source_smiles": "O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1", "properties": {"plogp": {"source": -1.81, "target": 1.15, "change": 2.96}, "qed": {"source": 0.39, "target": 0.57, "change": 0.18}, "drd2": {"source": 0.09, "target": 0.86, "change": 0.77}, "bbbp": {"source": 0.9, "target": 0.97, ... | drd2+plogp+qed | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1 | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 | {
"plogp": {
"source": -1.81,
"target": 1.15,
"change": 2.96
},
"qed": {
"source": 0.39,
"target": 0.57,
"change": 0.18
},
"drd2": {
"source": 0.09,
"target": 0.86,
"change": 0.77
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicit... | 5 | train | seen | O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)N1CCc2cc(F)ccc2C1 | drd2+plogp+qed |
mumoinstruct:train:ff6a36c218c33421 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should onl... | <SMILES> COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 </SMILES> | {"source_smiles": "COc1cccc(C(O)CN2CC[NH+](C)CC2)c1", "properties": {"plogp": {"source": -2.71, "target": 1.31, "change": 4.02}, "qed": {"source": 0.76, "target": 0.92, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.68, "change": 0.67}, "bbbp": {"source": 0.14, "target": 0.92, "change": 0.78}, "mutagenicity": {"... | drd2+plogp+qed | COc1cccc(C(O)CN2CC[NH+](C)CC2)c1 | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | {
"plogp": {
"source": -2.71,
"target": 1.31,
"change": 4.02
},
"qed": {
"source": 0.76,
"target": 0.92,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.68,
"change": 0.67
},
"bbbp": {
"source": 0.14,
"target": 0.92,
"change": 0.78
},
"mutagenici... | 0 | train | seen | COc1cccc(C(O)CN2CCN(c3cccc(C)c3)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:fc13b86610d2475d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 </SMILES> | {"source_smiles": "CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1", "properties": {"plogp": {"source": -1.74, "target": 0.98, "change": 2.72}, "qed": {"source": 0.51, "target": 0.91, "change": 0.4}, "drd2": {"source": 0.12, "target": 0.55, "change": 0.43}, "bbbp": {"source": 0.41, "target": 0.95, "change": ... | drd2+plogp+qed | CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1 | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | {
"plogp": {
"source": -1.74,
"target": 0.98,
"change": 2.72
},
"qed": {
"source": 0.51,
"target": 0.91,
"change": 0.4
},
"drd2": {
"source": 0.12,
"target": 0.55,
"change": 0.43
},
"bbbp": {
"source": 0.41,
"target": 0.95,
"change": 0.54
},
"mutagenicit... | 2 | train | seen | CCCN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:b5cbde39d962576a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.42, "target": -1.33, "change": 7.09}, "qed": {"source": 0.47, "target": 0.64, "change": 0.17}, "drd2": {"source": 0.23, "target": 0.8, "change": 0.57}, "bbbp": {"source": 0.89, "target": 0.97, "change":... | drd2+plogp+qed | CN1CCC23Cc4nc5ccc([N+](=O)[O-])cc5cc4CC2(O)C1Cc1ccc(O)cc13 | CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | {
"plogp": {
"source": -8.42,
"target": -1.33,
"change": 7.09
},
"qed": {
"source": 0.47,
"target": 0.64,
"change": 0.17
},
"drd2": {
"source": 0.23,
"target": 0.8,
"change": 0.57
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 4 | train | seen | CN(C)c1cccc2nc3c(cc12)CC1(O)C2Cc4ccc(O)cc4C1(CCN2C)C3 | drd2+plogp+qed |
mumoinstruct:train:62de707863614c4f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl </SMILES> | {"source_smiles": "CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C", "properties": {"plogp": {"source": 1.13, "target": 2.66, "change": 1.53}, "qed": {"source": 0.43, "target": 0.65, "change": 0.22}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.... | drd2+plogp+qed | CC1C(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C(=O)C1C | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | {
"plogp": {
"source": 1.13,
"target": 2.66,
"change": 1.53
},
"qed": {
"source": 0.43,
"target": 0.65,
"change": 0.22
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutagenici... | 2 | train | seen | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:2103b42ef67d504f | 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> Clc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 </SMILES> | {"source_smiles": "c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1", "properties": {"plogp": {"source": -10.07, "target": 2.31, "change": 12.38}, "qed": {"source": 0.5, "target": 0.8, "change": 0.3}, "drd2": {"source": 0.05, "target": 0.69, "change": 0.64}, "bbbp": {"source": 0.83, "target": 0.99, "change": 0.16}, "m... | drd2+plogp+qed | c1ccc2[nH]c(CN3CCNCCN(Cc4nc5ccccc5[nH]4)CC3)nc2c1 | Clc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | {
"plogp": {
"source": -10.07,
"target": 2.31,
"change": 12.38
},
"qed": {
"source": 0.5,
"target": 0.8,
"change": 0.3
},
"drd2": {
"source": 0.05,
"target": 0.69,
"change": 0.64
},
"bbbp": {
"source": 0.83,
"target": 0.99,
"change": 0.16
},
"mutagenicit... | 2 | train | seen | Clc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:9b6915da7859c6b6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES> | {"source_smiles": "CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.59, "target": 0.95, "change": 1.54}, "qed": {"source": 0.34, "target": 0.66, "change": 0.32}, "drd2": {"source": 0.13, "target": 0.71, "change": 0.58}, "bbbp": {"source": 0.2, "target": 0.41, "change": 0.21}, "mutagen... | drd2+plogp+qed | CC(CO)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | {
"plogp": {
"source": -0.59,
"target": 0.95,
"change": 1.54
},
"qed": {
"source": 0.34,
"target": 0.66,
"change": 0.32
},
"drd2": {
"source": 0.13,
"target": 0.71,
"change": 0.58
},
"bbbp": {
"source": 0.2,
"target": 0.41,
"change": 0.21
},
"mutagenicit... | 5 | train | seen | COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | drd2+plogp+qed |
mumoinstruct:train:ff80d887d6897574 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O </SMILES> | {"source_smiles": "O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O", "properties": {"plogp": {"source": -3.29, "target": -0.27, "change": 3.02}, "qed": {"source": 0.28, "target": 0.79, "change": 0.51}, "drd2": {"source": 0.06, "target": 0.27, "change": 0.21}, "bbbp": {"source": 0.22, "target": 0.52, ... | drd2+plogp+qed | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCOC4OC(CO)C(O)C(O)C4O)CC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | {
"plogp": {
"source": -3.29,
"target": -0.27,
"change": 3.02
},
"qed": {
"source": 0.28,
"target": 0.79,
"change": 0.51
},
"drd2": {
"source": 0.06,
"target": 0.27,
"change": 0.21
},
"bbbp": {
"source": 0.22,
"target": 0.52,
"change": 0.3
},
"mutagenici... | 0 | train | seen | O=C(O)c1cn(C2CC2)c2cc(N3CCN(CC4CO4)CC3)c(F)cc2c1=O | drd2+plogp+qed |
mumoinstruct:train:11ca951880ba39d2 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 </SMILES> | {"source_smiles": "COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C", "properties": {"plogp": {"source": -18.42, "target": 1.18, "change": 19.6}, "qed": {"source": 0.42, "target": 0.71, "change": 0.29}, "drd2": {"source": 0.32, "target": 0.74, "change": 0.42}, "bbbp": {"source": 0.93, "target": 0.99, "change": 0... | drd2+plogp+qed | COc1cc2c(cc1OCc1ccc(Br)cc1)CC1c3c(cc(OC)c(OC)c3-2)CCN1C | C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | {
"plogp": {
"source": -18.42,
"target": 1.18,
"change": 19.6
},
"qed": {
"source": 0.42,
"target": 0.71,
"change": 0.29
},
"drd2": {
"source": 0.32,
"target": 0.74,
"change": 0.42
},
"bbbp": {
"source": 0.93,
"target": 0.99,
"change": 0.06
},
"mutagenic... | 0 | train | seen | C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 | drd2+plogp+qed |
mumoinstruct:train:6894dea810b2eb20 | 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> CN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(=O)C1 </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": -3.07, "change": 2.13}, "qed": {"source": 0.56, "target": 0.76, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.34, "change": 0.29}, "bbbp": {"source": 0.88, "target": 0.94,... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(=O)C1 | {
"plogp": {
"source": -5.2,
"target": -3.07,
"change": 2.13
},
"qed": {
"source": 0.56,
"target": 0.76,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.34,
"change": 0.29
},
"bbbp": {
"source": 0.88,
"target": 0.94,
"change": 0.06
},
"mutagenicit... | 5 | train | seen | CN1CCN(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(=O)C1 | 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(CC1COCCO1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 1.44, "change": 6.14}, "qed": {"source": 0.48, "target": 0.67, "change": 0.19}, "drd2": {"source": 0.04, "target": 0.35, "change": 0.31}, "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(CC1COCCO1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 1.44,
"change": 6.14
},
"qed": {
"source": 0.48,
"target": 0.67,
"change": 0.19
},
"drd2": {
"source": 0.04,
"target": 0.35,
"change": 0.31
},
"bbbp": {
"source": 0.94,
"target": 0.97,
"change": 0.03
},
"mutagenicit... | 0 | train | seen | O=C(CC1COCCO1)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:dd3da8bc2c9db1b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respons... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1", "properties": {"plogp": {"source": -0.16, "target": 1.01, "change": 1.17}, "qed": {"source": 0.37, "target": 0.69, "change": 0.32}, "drd2": {"source": 0.09, "target": 0.3, "change": 0.21}, "bbbp": {"source": 0.23, "target": 0.52, "change": 0.29}, "mutage... | drd2+plogp+qed | COCC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -0.16,
"target": 1.01,
"change": 1.17
},
"qed": {
"source": 0.37,
"target": 0.69,
"change": 0.32
},
"drd2": {
"source": 0.09,
"target": 0.3,
"change": 0.21
},
"bbbp": {
"source": 0.23,
"target": 0.52,
"change": 0.29
},
"mutagenicit... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | 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> CCN1CC=C(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 </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": -1.86, "change": 3.34}, "qed": {"source": 0.56, "target": 0.78, "change": 0.22}, "drd2": {"source": 0.05, "target": 0.57, "change": 0.52}, "bbbp": {"source": 0.88, "target": 0.98... | drd2+plogp+qed | CN1CCCN(S(=O)(=O)c2ccc(-c3ccc(CC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc2)CC1 | CCN1CC=C(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | {
"plogp": {
"source": -5.2,
"target": -1.86,
"change": 3.34
},
"qed": {
"source": 0.56,
"target": 0.78,
"change": 0.22
},
"drd2": {
"source": 0.05,
"target": 0.57,
"change": 0.52
},
"bbbp": {
"source": 0.88,
"target": 0.98,
"change": 0.1
},
"mutagenicit... | 0 | train | seen | CCN1CC=C(c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:33f5b1b983b65a0b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1cccc(CN(CCCN2C=CC=CC=CC2)c2cc(-c3ccccc3)no2)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 </SMILES> | {"source_smiles": "COc1cccc(CN(CCCN2C=CC=CC=CC2)c2cc(-c3ccccc3)no2)c1", "properties": {"plogp": {"source": -4.38, "target": 2.47, "change": 6.85}, "qed": {"source": 0.44, "target": 0.55, "change": 0.11}, "drd2": {"source": 0.32, "target": 0.97, "change": 0.65}, "bbbp": {"source": 0.89, "target": 0.97, "change": 0.08}, ... | drd2+plogp+qed | COc1cccc(CN(CCCN2C=CC=CC=CC2)c2cc(-c3ccccc3)no2)c1 | COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 | {
"plogp": {
"source": -4.38,
"target": 2.47,
"change": 6.85
},
"qed": {
"source": 0.44,
"target": 0.55,
"change": 0.11
},
"drd2": {
"source": 0.32,
"target": 0.97,
"change": 0.65
},
"bbbp": {
"source": 0.89,
"target": 0.97,
"change": 0.08
},
"mutagenici... | 4 | train | seen | COc1cccc(CN(CCCN2CCC2)c2cc(-c3ccccc3)no2)c1 | drd2+plogp+qed |
mumoinstruct:train:2393410c860fb92a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 </SMILES> | {"source_smiles": "C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1", "properties": {"plogp": {"source": 1.63, "target": 3.03, "change": 1.4}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.01, "target": 0.52, "change": 0.51}, "bbbp": {"source": 0.92, "target": 0.95, "change": 0.03}, "mutageni... | drd2+plogp+qed | C=C(C)C(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1 | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | {
"plogp": {
"source": 1.63,
"target": 3.03,
"change": 1.4
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.01,
"target": 0.52,
"change": 0.51
},
"bbbp": {
"source": 0.92,
"target": 0.95,
"change": 0.03
},
"mutagenicity... | 2 | train | seen | CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:33c81b7bafeb2e94 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -0.33, "target": 1.06, "change": 1.39}, "qed": {"source": 0.18, "target": 0.43, "change": 0.25}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.15, "target": 0.7, "ch... | drd2+plogp+qed | CCc1ncnc(-c2ccc(C(=O)N3CCN(C(=NC)NC#N)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -0.33,
"target": 1.06,
"change": 1.39
},
"qed": {
"source": 0.18,
"target": 0.43,
"change": 0.25
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.15,
"target": 0.7,
"change": 0.55
},
"mutagenicit... | 2 | train | seen | CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:0b316afe1719e103 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=C1C(=Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5", "properties": {"plogp": {"source": -20.83, "target": -19.26, "change": 1.57}, "qed": {"source": 0.59, "target": 0.73, "change": 0.14}, "drd2": {"source": 0.19, "target": 0.57, "change": 0.38}, "bbbp": {"source": 0.96, "target": 0.96, "change": ... | drd2+plogp+qed | C=C1C(=O)OC2=C1CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | O=C1C(=Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -20.83,
"target": -19.26,
"change": 1.57
},
"qed": {
"source": 0.59,
"target": 0.73,
"change": 0.14
},
"drd2": {
"source": 0.19,
"target": 0.57,
"change": 0.38
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenici... | 2 | train | seen | O=C1C(=Cc2ccccc2)CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3390ca133e72e8a8 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increas... | <SMILES> O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccco1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.88, "target": 2.86, "change": 7.74}, "qed": {"source": 0.47, "target": 0.67, "change": 0.2}, "drd2": {"source": 0.12, "target": 1.0, "change": 0.88}, "bbbp": {"source": 0.93, "target": 0.97, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccco1 | {
"plogp": {
"source": -4.88,
"target": 2.86,
"change": 7.74
},
"qed": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"drd2": {
"source": 0.12,
"target": 1,
"change": 0.88
},
"bbbp": {
"source": 0.93,
"target": 0.97,
"change": 0.04
},
"mutagenicity":... | 4 | train | seen | O=C(NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccco1 | drd2+plogp+qed |
mumoinstruct:train:2b34a28838063078 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1 </SMILES> | {"source_smiles": "O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1", "properties": {"plogp": {"source": -5.06, "target": -0.04, "change": 5.02}, "qed": {"source": 0.71, "target": 0.82, "change": 0.11}, "drd2": {"source": 0.05, "target": 0.35, "change": 0.3}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.03}, "mut... | drd2+plogp+qed | O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1 | O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1 | {
"plogp": {
"source": -5.06,
"target": -0.04,
"change": 5.02
},
"qed": {
"source": 0.71,
"target": 0.82,
"change": 0.11
},
"drd2": {
"source": 0.05,
"target": 0.35,
"change": 0.3
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenici... | 4 | train | seen | O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:3dff7a6329532698 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> OC(CN1CCOCC1)c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a... | <SMILES> OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 </SMILES> | {"source_smiles": "OC(CN1CCOCC1)c1ccccc1", "properties": {"plogp": {"source": 0.23, "target": 1.37, "change": 1.14}, "qed": {"source": 0.8, "target": 0.93, "change": 0.13}, "drd2": {"source": 0.0, "target": 0.37, "change": 0.37}, "bbbp": {"source": 0.86, "target": 0.97, "change": 0.11}, "mutagenicity": {"source": 0.14,... | drd2+plogp+qed | OC(CN1CCOCC1)c1ccccc1 | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | {
"plogp": {
"source": 0.23,
"target": 1.37,
"change": 1.14
},
"qed": {
"source": 0.8,
"target": 0.93,
"change": 0.13
},
"drd2": {
"source": 0,
"target": 0.37,
"change": 0.37
},
"bbbp": {
"source": 0.86,
"target": 0.97,
"change": 0.11
},
"mutagenicity": ... | 2 | train | seen | OC(CN1CCN(c2ccccc2)CC1)c1ccccc1 | 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> CC(C)(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 3.31, "change": 8.01}, "qed": {"source": 0.48, "target": 0.61, "change": 0.13}, "drd2": {"source": 0.04, "target": 0.76, "change": 0.72}, "bbbp": {"source": 0.94, "target": 0.98, "change... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 3.31,
"change": 8.01
},
"qed": {
"source": 0.48,
"target": 0.61,
"change": 0.13
},
"drd2": {
"source": 0.04,
"target": 0.76,
"change": 0.72
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicit... | 0 | train | seen | CC(C)(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:7da23dece48bb6c0 | 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(C#Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 </SMILES> | {"source_smiles": "COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5", "properties": {"plogp": {"source": -20.88, "target": -19.54, "change": 1.34}, "qed": {"source": 0.51, "target": 0.63, "change": 0.12}, "drd2": {"source": 0.02, "target": 0.58, "change": 0.56}, "bbbp": {"source": 0.93, "target": 0.87, "chan... | drd2+plogp+qed | COC(=O)C=CC(=O)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | O=C(C#Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | {
"plogp": {
"source": -20.88,
"target": -19.54,
"change": 1.34
},
"qed": {
"source": 0.51,
"target": 0.63,
"change": 0.12
},
"drd2": {
"source": 0.02,
"target": 0.58,
"change": 0.56
},
"bbbp": {
"source": 0.93,
"target": 0.87,
"change": -0.06
},
"mutage... | 1 | train | seen | O=C(C#Cc1ccc(Cl)cc1)NC12CCC(=O)C3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5 | drd2+plogp+qed |
mumoinstruct:train:c38f15d9d7c6c718 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NN=C1CC2(CCN(C)CC2)OC1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only c... | <SMILES> CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 </SMILES> | {"source_smiles": "CC(=O)NN=C1CC2(CCN(C)CC2)OC1C", "properties": {"plogp": {"source": -2.17, "target": -0.66, "change": 1.51}, "qed": {"source": 0.69, "target": 0.85, "change": 0.16}, "drd2": {"source": 0.01, "target": 0.25, "change": 0.24}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutagenicity": {"so... | drd2+plogp+qed | CC(=O)NN=C1CC2(CCN(C)CC2)OC1C | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | {
"plogp": {
"source": -2.17,
"target": -0.66,
"change": 1.51
},
"qed": {
"source": 0.69,
"target": 0.85,
"change": 0.16
},
"drd2": {
"source": 0.01,
"target": 0.25,
"change": 0.24
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenic... | 0 | train | seen | CC1OC2(CCN(C)CC2)CC1=NNC(=O)c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:6058c2912fa14783 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> O=C(CF)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": 0.45, "target": 1.5, "change": 1.05}, "qed": {"source": 0.68, "target": 0.81, "change": 0.13}, "drd2": {"source": 0.07, "target": 0.75, "change": 0.68}, "bbbp": {"source": 0.95, "target": 1.0, "change": 0.05... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | O=C(CF)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.45,
"target": 1.5,
"change": 1.05
},
"qed": {
"source": 0.68,
"target": 0.81,
"change": 0.13
},
"drd2": {
"source": 0.07,
"target": 0.75,
"change": 0.68
},
"bbbp": {
"source": 0.95,
"target": 1,
"change": 0.05
},
"mutagenicity": ... | 2 | train | seen | O=C(CF)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:b3e2ba5e914fc6b9 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 </SMILES> | {"source_smiles": "CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1", "properties": {"plogp": {"source": -0.11, "target": 1.6, "change": 1.71}, "qed": {"source": 0.5, "target": 0.65, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.64, "change": 0.62}, "bbbp": {"source": 0.19, "target": 0.34, "chang... | drd2+plogp+qed | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2cc([N+](=O)[O-])cn2C)CC1 | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 | {
"plogp": {
"source": -0.11,
"target": 1.6,
"change": 1.71
},
"qed": {
"source": 0.5,
"target": 0.65,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.64,
"change": 0.62
},
"bbbp": {
"source": 0.19,
"target": 0.34,
"change": 0.15
},
"mutagenicity... | 5 | train | seen | CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(Br)cc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:47be65ab8f17d4e6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)COc1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(C)c1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 </SMILES> | {"source_smiles": "CCOC(=O)COc1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OC", "properties": {"plogp": {"source": 1.5, "target": 2.53, "change": 1.03}, "qed": {"source": 0.22, "target": 0.41, "change": 0.19}, "drd2": {"source": 0.17, "target": 0.64, "change": 0.47}, "bbbp": {"source": 0.78, "target": 0.9, "change":... | drd2+plogp+qed | CCOC(=O)COc1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1OC | CC(C)c1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | {
"plogp": {
"source": 1.5,
"target": 2.53,
"change": 1.03
},
"qed": {
"source": 0.22,
"target": 0.41,
"change": 0.19
},
"drd2": {
"source": 0.17,
"target": 0.64,
"change": 0.47
},
"bbbp": {
"source": 0.78,
"target": 0.9,
"change": 0.12
},
"mutagenicity"... | 0 | train | seen | CC(C)c1ccc(C=NNC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:03024e35df91a25e | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increa... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21", "properties": {"plogp": {"source": 0.56, "target": 1.67, "change": 1.11}, "qed": {"source": 0.32, "target": 0.7, "change": 0.38}, "drd2": {"source": 0.0, "target": 0.68, "change": 0.68}, "bbbp": {"source": 0.14, "target": 0.56, "change... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C=NNC(=O)c4ccc(F)cc4)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | {
"plogp": {
"source": 0.56,
"target": 1.67,
"change": 1.11
},
"qed": {
"source": 0.32,
"target": 0.7,
"change": 0.38
},
"drd2": {
"source": 0,
"target": 0.68,
"change": 0.68
},
"bbbp": {
"source": 0.14,
"target": 0.56,
"change": 0.42
},
"mutagenicity": ... | 5 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21 | drd2+plogp+qed |
mumoinstruct:train:2c8ba6c9305fb7cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC12CCC3c4ccc([N+](=O)[O-])c(=O)cc4CCC3C1CCC2O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CC12CCC3c4ccc(O)cc4CCC3C1CCC2O </SMILES> | {"source_smiles": "CC12CCC3c4ccc([N+](=O)[O-])c(=O)cc4CCC3C1CCC2O", "properties": {"plogp": {"source": -3.82, "target": 0.33, "change": 4.15}, "qed": {"source": 0.63, "target": 0.76, "change": 0.13}, "drd2": {"source": 0.02, "target": 0.3, "change": 0.28}, "bbbp": {"source": 0.95, "target": 0.6, "change": -0.35}, "muta... | drd2+plogp+qed | CC12CCC3c4ccc([N+](=O)[O-])c(=O)cc4CCC3C1CCC2O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | {
"plogp": {
"source": -3.82,
"target": 0.33,
"change": 4.15
},
"qed": {
"source": 0.63,
"target": 0.76,
"change": 0.13
},
"drd2": {
"source": 0.02,
"target": 0.3,
"change": 0.28
},
"bbbp": {
"source": 0.95,
"target": 0.6,
"change": -0.35
},
"mutagenicit... | 1 | train | seen | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | drd2+plogp+qed |
mumoinstruct:train:c9cd4eaf570ec005 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=CNCCNCC(O)COc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain ... | <SMILES> OC(CNCCOc1ccccc1)COc1ccccc1 </SMILES> | {"source_smiles": "O=CNCCNCC(O)COc1ccccc1", "properties": {"plogp": {"source": -1.17, "target": 1.01, "change": 2.18}, "qed": {"source": 0.41, "target": 0.69, "change": 0.28}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.74, "target": 0.52, "change": -0.22}, "mutagenicity": {"source": 0.3... | drd2+plogp+qed | O=CNCCNCC(O)COc1ccccc1 | OC(CNCCOc1ccccc1)COc1ccccc1 | {
"plogp": {
"source": -1.17,
"target": 1.01,
"change": 2.18
},
"qed": {
"source": 0.41,
"target": 0.69,
"change": 0.28
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.74,
"target": 0.52,
"change": -0.22
},
"mutagenicity":... | 5 | train | seen | OC(CNCCOc1ccccc1)COc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:b720c0ef3f87e3f3 | 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(Cc2cn(-c3ccccc3)c3ccccc23)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1", "properties": {"plogp": {"source": -0.31, "target": 3.13, "change": 3.44}, "qed": {"source": 0.3, "target": 0.47, "change": 0.17}, "drd2": {"source": 0.2, "target": 0.88, "change": 0.68}, "bbbp": {"source": 0.98, "target": 0.98, "change": ... | drd2+plogp+qed | COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1 | COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1 | {
"plogp": {
"source": -0.31,
"target": 3.13,
"change": 3.44
},
"qed": {
"source": 0.3,
"target": 0.47,
"change": 0.17
},
"drd2": {
"source": 0.2,
"target": 0.88,
"change": 0.68
},
"bbbp": {
"source": 0.98,
"target": 0.98,
"change": 0
},
"mutagenicity": ... | 5 | train | seen | COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:59d91a2f8a5d8a9a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CCc1ncnc(N2CCN(C3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 </SMILES> | {"source_smiles": "CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1", "properties": {"plogp": {"source": -1.59, "target": -0.14, "change": 1.45}, "qed": {"source": 0.65, "target": 0.8, "change": 0.15}, "drd2": {"source": 0.02, "target": 0.28, "change": 0.26}, "bbbp": {"source": 0.62, "target": 0.76, "change": 0.14}, "mutage... | drd2+plogp+qed | CCc1ncnc(N2CC[S+]([O-])CC2)c1C#Cc1ccc(N)nc1 | CCc1ncnc(N2CCN(C3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | {
"plogp": {
"source": -1.59,
"target": -0.14,
"change": 1.45
},
"qed": {
"source": 0.65,
"target": 0.8,
"change": 0.15
},
"drd2": {
"source": 0.02,
"target": 0.28,
"change": 0.26
},
"bbbp": {
"source": 0.62,
"target": 0.76,
"change": 0.14
},
"mutagenici... | 2 | train | seen | CCc1ncnc(N2CCN(C3CCOCC3)CC2)c1C#Cc1ccc(N)nc1 | drd2+plogp+qed |
mumoinstruct:train:d52a2aa33a910922 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1", "properties": {"plogp": {"source": -1.02, "target": 0.3, "change": 1.32}, "qed": {"source": 0.64, "target": 0.75, "change": 0.11}, "drd2": {"source": 0.28, "target": 0.8, "change": 0.52}, "bbbp": {"source": 0.76, "target": 0.96, "change": 0.2}, "... | drd2+plogp+qed | O=C(CC1CC(O)CO1)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | {
"plogp": {
"source": -1.02,
"target": 0.3,
"change": 1.32
},
"qed": {
"source": 0.64,
"target": 0.75,
"change": 0.11
},
"drd2": {
"source": 0.28,
"target": 0.8,
"change": 0.52
},
"bbbp": {
"source": 0.76,
"target": 0.96,
"change": 0.2
},
"mutagenicity"... | 1 | train | seen | COCC(=O)NC1CCC(CCN2CCN(c3nccc4c3CCO4)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:f59d4913d6361be6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> CN1CCC=C(c2nsnc2SCCCc2ccccc2)C1 </SMILES> | {"source_smiles": "CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1", "properties": {"plogp": {"source": 0.58, "target": 1.61, "change": 1.03}, "qed": {"source": 0.43, "target": 0.59, "change": 0.16}, "drd2": {"source": 0.05, "target": 0.27, "change": 0.22}, "bbbp": {"source": 0.86, "target": 0.98, "change": 0.12}, "mutagen... | drd2+plogp+qed | CN1CCC=C(c2nsnc2SCCCSc2nsnc2C2=CCCN(C)C2)C1 | CN1CCC=C(c2nsnc2SCCCc2ccccc2)C1 | {
"plogp": {
"source": 0.58,
"target": 1.61,
"change": 1.03
},
"qed": {
"source": 0.43,
"target": 0.59,
"change": 0.16
},
"drd2": {
"source": 0.05,
"target": 0.27,
"change": 0.22
},
"bbbp": {
"source": 0.86,
"target": 0.98,
"change": 0.12
},
"mutagenicit... | 2 | train | seen | CN1CCC=C(c2nsnc2SCCCc2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:7bf5a1db28c43c15 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase... | <SMILES> CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1", "properties": {"plogp": {"source": 1.64, "target": 3.05, "change": 1.41}, "qed": {"source": 0.6, "target": 0.89, "change": 0.29}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.9, "target": 0.97, "change": ... | drd2+plogp+qed | O=C(NC1CCN(Cc2ccccc2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.64,
"target": 3.05,
"change": 1.41
},
"qed": {
"source": 0.6,
"target": 0.89,
"change": 0.29
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.9,
"target": 0.97,
"change": 0.07
},
"mutagenicity": {... | 1 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:3c32c53957fb6cf1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2 </SMILES> | {"source_smiles": "O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2", "properties": {"plogp": {"source": -0.91, "target": 1.56, "change": 2.47}, "qed": {"source": 0.41, "target": 0.64, "change": 0.23}, "drd2": {"source": 0.37, "target": 0.67, "change": 0.3}, "bbbp": {"source": 0.87, "target": 0.96, "change": 0.09}, "... | drd2+plogp+qed | O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2 | O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2 | {
"plogp": {
"source": -0.91,
"target": 1.56,
"change": 2.47
},
"qed": {
"source": 0.41,
"target": 0.64,
"change": 0.23
},
"drd2": {
"source": 0.37,
"target": 0.67,
"change": 0.3
},
"bbbp": {
"source": 0.87,
"target": 0.96,
"change": 0.09
},
"mutagenicit... | 5 | train | seen | O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCC2 | drd2+plogp+qed |
mumoinstruct:train:4282d8e254ae43c7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 </SMILES> | {"source_smiles": "CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC", "properties": {"plogp": {"source": -1.34, "target": 1.26, "change": 2.6}, "qed": {"source": 0.73, "target": 0.85, "change": 0.12}, "drd2": {"source": 0.1, "target": 0.44, "change": 0.34}, "bbbp": {"source": 0.22, "target": 0.68, "change": 0.46}, "muta... | drd2+plogp+qed | CNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1NC | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | {
"plogp": {
"source": -1.34,
"target": 1.26,
"change": 2.6
},
"qed": {
"source": 0.73,
"target": 0.85,
"change": 0.12
},
"drd2": {
"source": 0.1,
"target": 0.44,
"change": 0.34
},
"bbbp": {
"source": 0.22,
"target": 0.68,
"change": 0.46
},
"mutagenicity... | 2 | train | seen | CC(C)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:11a3a6317a8f574b | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED... | <SMILES> COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 </SMILES> | {"source_smiles": "COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1", "properties": {"plogp": {"source": 0.7, "target": 1.86, "change": 1.16}, "qed": {"source": 0.52, "target": 0.63, "change": 0.11}, "drd2": {"source": 0.18, "target": 0.49, "change": 0.31}, "bbbp": {"source": 0.73, "target": 0.9, "change": 0.1... | drd2+plogp+qed | COc1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1 | COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 | {
"plogp": {
"source": 0.7,
"target": 1.86,
"change": 1.16
},
"qed": {
"source": 0.52,
"target": 0.63,
"change": 0.11
},
"drd2": {
"source": 0.18,
"target": 0.49,
"change": 0.31
},
"bbbp": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"mutagenicity"... | 1 | train | seen | COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ccccc4c3=O)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:38edbdf3678de857 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccccc1N1CCN(CCCN2C(=O)C3=C(SCCS3)C2=O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respon... | <SMILES> COc1ccccc1N1CCN(CCCN2CCc3ccccc3C2=O)CC1 </SMILES> | {"source_smiles": "COc1ccccc1N1CCN(CCCN2C(=O)C3=C(SCCS3)C2=O)CC1", "properties": {"plogp": {"source": 0.59, "target": 1.65, "change": 1.06}, "qed": {"source": 0.66, "target": 0.77, "change": 0.11}, "drd2": {"source": 0.03, "target": 1.0, "change": 0.97}, "bbbp": {"source": 0.98, "target": 0.99, "change": 0.01}, "mutage... | drd2+plogp+qed | COc1ccccc1N1CCN(CCCN2C(=O)C3=C(SCCS3)C2=O)CC1 | COc1ccccc1N1CCN(CCCN2CCc3ccccc3C2=O)CC1 | {
"plogp": {
"source": 0.59,
"target": 1.65,
"change": 1.06
},
"qed": {
"source": 0.66,
"target": 0.77,
"change": 0.11
},
"drd2": {
"source": 0.03,
"target": 1,
"change": 0.97
},
"bbbp": {
"source": 0.98,
"target": 0.99,
"change": 0.01
},
"mutagenicity":... | 0 | train | seen | COc1ccccc1N1CCN(CCCN2CCc3ccccc3C2=O)CC1 | drd2+plogp+qed |
mumoinstruct:train:2067462146d0f6cf | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN1CCC2(CC1)OCc1ccccc12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contai... | <SMILES> c1ccc(CCCN2CCC3(CC2)OCc2ccccc23)cc1 </SMILES> | {"source_smiles": "CCN1CCC2(CC1)OCc1ccccc12", "properties": {"plogp": {"source": 0.52, "target": 1.87, "change": 1.35}, "qed": {"source": 0.72, "target": 0.84, "change": 0.12}, "drd2": {"source": 0.41, "target": 0.83, "change": 0.42}, "bbbp": {"source": 1.0, "target": 0.99, "change": -0.01}, "mutagenicity": {"source": ... | drd2+plogp+qed | CCN1CCC2(CC1)OCc1ccccc12 | c1ccc(CCCN2CCC3(CC2)OCc2ccccc23)cc1 | {
"plogp": {
"source": 0.52,
"target": 1.87,
"change": 1.35
},
"qed": {
"source": 0.72,
"target": 0.84,
"change": 0.12
},
"drd2": {
"source": 0.41,
"target": 0.83,
"change": 0.42
},
"bbbp": {
"source": 1,
"target": 0.99,
"change": -0.01
},
"mutagenicity"... | 2 | train | seen | c1ccc(CCCN2CCC3(CC2)OCc2ccccc23)cc1 | drd2+plogp+qed |
mumoinstruct:train:46e0af39f4096390 | 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(c1C)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": -19.67, "change": 8.17}, "qed": {"source": 0.35, "target": 0.73, "change": 0.38}, "drd2": {"source": 0.04, "target": 0.87, "change": 0.83}, "bbbp": {"source": 0.73... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | {
"plogp": {
"source": -27.84,
"target": -19.67,
"change": 8.17
},
"qed": {
"source": 0.35,
"target": 0.73,
"change": 0.38
},
"drd2": {
"source": 0.04,
"target": 0.87,
"change": 0.83
},
"bbbp": {
"source": 0.73,
"target": 0.97,
"change": 0.24
},
"mutagen... | 2 | train | seen | Cc1[nH]c2c(c1C)CC1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)C2O5 | drd2+plogp+qed |
mumoinstruct:train:a619351ffe964185 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response s... | <SMILES> COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1", "properties": {"plogp": {"source": 0.01, "target": 1.41, "change": 1.4}, "qed": {"source": 0.69, "target": 0.79, "change": 0.1}, "drd2": {"source": 0.07, "target": 0.58, "change": 0.51}, "bbbp": {"source": 0.84, "target": 0.95, "change": 0.11}, "mutagenicit... | drd2+plogp+qed | COc1ccc(-c2nnn(C)n2)cc1CNC1CCCNC1c1ccccc1 | COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | {
"plogp": {
"source": 0.01,
"target": 1.41,
"change": 1.4
},
"qed": {
"source": 0.69,
"target": 0.79,
"change": 0.1
},
"drd2": {
"source": 0.07,
"target": 0.58,
"change": 0.51
},
"bbbp": {
"source": 0.84,
"target": 0.95,
"change": 0.11
},
"mutagenicity"... | 2 | train | seen | COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:abafc3df7c2e8831 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your resp... | <SMILES> CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 </SMILES> | {"source_smiles": "CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2", "properties": {"plogp": {"source": 1.0, "target": 2.07, "change": 1.07}, "qed": {"source": 0.57, "target": 0.75, "change": 0.18}, "drd2": {"source": 0.11, "target": 0.8, "change": 0.69}, "bbbp": {"source": 0.97, "target": 0.98, "change": 0.01}, "mutag... | drd2+plogp+qed | CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2 | CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 | {
"plogp": {
"source": 1,
"target": 2.07,
"change": 1.07
},
"qed": {
"source": 0.57,
"target": 0.75,
"change": 0.18
},
"drd2": {
"source": 0.11,
"target": 0.8,
"change": 0.69
},
"bbbp": {
"source": 0.97,
"target": 0.98,
"change": 0.01
},
"mutagenicity": ... | 2 | train | seen | CN(C)CCNC(=O)c1cccc2c1Oc1cc(Cl)c(Cl)cc1O2 | drd2+plogp+qed |
mumoinstruct:train:df92d40ef67a9eb7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Y... | <SMILES> CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 </SMILES> | {"source_smiles": "COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1", "properties": {"plogp": {"source": 1.12, "target": 3.05, "change": 1.93}, "qed": {"source": 0.49, "target": 0.89, "change": 0.4}, "drd2": {"source": 0.0, "target": 0.26, "change": 0.26}, "bbbp": {"source": 0.82, "target": 0.97, "change": 0.15}... | drd2+plogp+qed | COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | {
"plogp": {
"source": 1.12,
"target": 3.05,
"change": 1.93
},
"qed": {
"source": 0.49,
"target": 0.89,
"change": 0.4
},
"drd2": {
"source": 0,
"target": 0.26,
"change": 0.26
},
"bbbp": {
"source": 0.82,
"target": 0.97,
"change": 0.15
},
"mutagenicity": ... | 5 | train | seen | CC(C)(C)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | drd2+plogp+qed |
mumoinstruct:train:6af7bcf153d5b2b0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 </SMILES> | {"source_smiles": "O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1", "properties": {"plogp": {"source": -4.65, "target": 0.04, "change": 4.69}, "qed": {"source": 0.45, "target": 0.58, "change": 0.13}, "drd2": {"source": 0.01, "target": 0.45, "change": 0.44}, "bbbp": {"source": 0.59, "target": 0.62, "change": 0... | drd2+plogp+qed | O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1 | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | {
"plogp": {
"source": -4.65,
"target": 0.04,
"change": 4.69
},
"qed": {
"source": 0.45,
"target": 0.58,
"change": 0.13
},
"drd2": {
"source": 0.01,
"target": 0.45,
"change": 0.44
},
"bbbp": {
"source": 0.59,
"target": 0.62,
"change": 0.03
},
"mutagenici... | 1 | train | seen | Nc1cccc(CN2CCN(c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)CC2)c1 | drd2+plogp+qed |
mumoinstruct:train:ffe7f9ab2fad3174 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and inc... | <SMILES> O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -21.4, "target": -19.07, "change": 2.33}, "qed": {"source": 0.29, "target": 0.57, "change": 0.28}, "drd2": {"source": 0.02, "target": 0.95, "change": 0.93}, "bbbp": {"source": 0.62, "target": 0.82,... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | {
"plogp": {
"source": -21.4,
"target": -19.07,
"change": 2.33
},
"qed": {
"source": 0.29,
"target": 0.57,
"change": 0.28
},
"drd2": {
"source": 0.02,
"target": 0.95,
"change": 0.93
},
"bbbp": {
"source": 0.62,
"target": 0.82,
"change": 0.2
},
"mutagenic... | 2 | train | seen | O=C(NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5)c1ccc(Br)cc1 | drd2+plogp+qed |
mumoinstruct:train:21087dbd5e656841 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP)... | <SMILES> CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 </SMILES> | {"source_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21", "properties": {"plogp": {"source": -0.68, "target": 1.58, "change": 2.26}, "qed": {"source": 0.45, "target": 0.68, "change": 0.23}, "drd2": {"source": 0.03, "target": 0.74, "change": 0.71}, "bbbp": {"source": 0.13, "target":... | drd2+plogp+qed | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nc(N5CCOCC5)nc(N5CCOCC5)n4)CC3)c(F)c21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | {
"plogp": {
"source": -0.68,
"target": 1.58,
"change": 2.26
},
"qed": {
"source": 0.45,
"target": 0.68,
"change": 0.23
},
"drd2": {
"source": 0.03,
"target": 0.74,
"change": 0.71
},
"bbbp": {
"source": 0.13,
"target": 0.52,
"change": 0.39
},
"mutagenici... | 0 | train | seen | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)c(F)c21 | drd2+plogp+qed |
mumoinstruct:train:104ad40002b472b3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(C(F)(F)F)c2)CCC3(O)C1C5 </SMILES> | {"source_smiles": "C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5", "properties": {"plogp": {"source": -28.26, "target": -26.21, "change": 2.05}, "qed": {"source": 0.36, "target": 0.56, "change": 0.2}, "drd2": {"source": 0.04, "target": 0.64, "change": 0.6}, "bbbp": {"source": 0.82, "target": 0.92, "change": ... | drd2+plogp+qed | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)C=CC(=O)OC)CCC3(O)C1C5 | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(C(F)(F)F)c2)CCC3(O)C1C5 | {
"plogp": {
"source": -28.26,
"target": -26.21,
"change": 2.05
},
"qed": {
"source": 0.36,
"target": 0.56,
"change": 0.2
},
"drd2": {
"source": 0.04,
"target": 0.64,
"change": 0.6
},
"bbbp": {
"source": 0.82,
"target": 0.92,
"change": 0.1
},
"mutagenici... | 0 | train | seen | C=CCN1CCC23c4c5ccc(O)c4OC2C(NC(=O)c2cccc(C(F)(F)F)c2)CCC3(O)C1C5 | drd2+plogp+qed |
mumoinstruct:train:7b7b656ff5f9c88f | 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> CC(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -4.7, "target": 3.12, "change": 7.82}, "qed": {"source": 0.48, "target": 0.63, "change": 0.15}, "drd2": {"source": 0.04, "target": 0.8, "change": 0.76}, "bbbp": {"source": 0.94, "target": 0.98, "change"... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1)C12CC3CC(CC(C3)C1)C2 | CC(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | {
"plogp": {
"source": -4.7,
"target": 3.12,
"change": 7.82
},
"qed": {
"source": 0.48,
"target": 0.63,
"change": 0.15
},
"drd2": {
"source": 0.04,
"target": 0.8,
"change": 0.76
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity... | 1 | train | seen | CC(C)CC(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:51075492295158d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only... | <SMILES> O=C(Nc1nccs1)NC1CCN(Cc2ccccc2)C1 </SMILES> | {"source_smiles": "NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1", "properties": {"plogp": {"source": -0.41, "target": 0.97, "change": 1.38}, "qed": {"source": 0.74, "target": 0.91, "change": 0.17}, "drd2": {"source": 0.01, "target": 0.92, "change": 0.91}, "bbbp": {"source": 0.97, "target": 0.97, "change": 0.0}, "mutagenicity": {"so... | drd2+plogp+qed | NC(=O)CN1CCC(NC(=O)Nc2nccs2)CC1 | O=C(Nc1nccs1)NC1CCN(Cc2ccccc2)C1 | {
"plogp": {
"source": -0.41,
"target": 0.97,
"change": 1.38
},
"qed": {
"source": 0.74,
"target": 0.91,
"change": 0.17
},
"drd2": {
"source": 0.01,
"target": 0.92,
"change": 0.91
},
"bbbp": {
"source": 0.97,
"target": 0.97,
"change": 0
},
"mutagenicity"... | 2 | train | seen | O=C(Nc1nccs1)NC1CCN(Cc2ccccc2)C1 | drd2+plogp+qed |
mumoinstruct:train:a4eac863d19bb3d3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (pe... | <SMILES> Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 </SMILES> | {"source_smiles": "NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5", "properties": {"plogp": {"source": -29.03, "target": -26.05, "change": 2.98}, "qed": {"source": 0.25, "target": 0.58, "change": 0.33}, "drd2": {"source": 0.03, "target": 0.99, "change": 0.96}, "bbbp": {"source":... | drd2+plogp+qed | NCCN1CCC23c4c5ccc(O)c4OC2c2[nH]c4c(c2CC3(O)C1C5)CC1(O)C2Cc3ccc(O)c5c3C1(CCN2CC1CC1)C4O5 | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | {
"plogp": {
"source": -29.03,
"target": -26.05,
"change": 2.98
},
"qed": {
"source": 0.25,
"target": 0.58,
"change": 0.33
},
"drd2": {
"source": 0.03,
"target": 0.99,
"change": 0.96
},
"bbbp": {
"source": 0.62,
"target": 0.98,
"change": 0.36
},
"mutagen... | 4 | train | seen | Oc1ccc2c3c1OC1c4[nH]c5c(F)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314 | drd2+plogp+qed |
mumoinstruct:train:d5ae6110af8d0622 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> O=c1ccoc2cc(OCCCN3CCc4ccccc4C3)ccc12 </SMILES> | {"source_smiles": "O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1", "properties": {"plogp": {"source": 0.91, "target": 1.98, "change": 1.07}, "qed": {"source": 0.47, "target": 0.67, "change": 0.2}, "drd2": {"source": 0.05, "target": 0.51, "change": 0.46}, "bbbp": {"source": 0.96, "target": 0.98, "change": 0.02}, "mutag... | drd2+plogp+qed | O=C1CN(CCCOc2ccc3c(=O)ccoc3c2)CC(=O)N1c1ccccc1 | O=c1ccoc2cc(OCCCN3CCc4ccccc4C3)ccc12 | {
"plogp": {
"source": 0.91,
"target": 1.98,
"change": 1.07
},
"qed": {
"source": 0.47,
"target": 0.67,
"change": 0.2
},
"drd2": {
"source": 0.05,
"target": 0.51,
"change": 0.46
},
"bbbp": {
"source": 0.96,
"target": 0.98,
"change": 0.02
},
"mutagenicity... | 2 | train | seen | O=c1ccoc2cc(OCCCN3CCc4ccccc4C3)ccc12 | drd2+plogp+qed |
mumoinstruct:train:964dd0e05c9d0df1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCOC(=O)C=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) ... | <SMILES> CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 </SMILES> | {"source_smiles": "CCOC(=O)C=CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5", "properties": {"plogp": {"source": -22.09, "target": -20.63, "change": 1.46}, "qed": {"source": 0.19, "target": 0.74, "change": 0.55}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.49, "target... | drd2+plogp+qed | CCOC(=O)C=CC(=O)NCC(=O)NCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | {
"plogp": {
"source": -22.09,
"target": -20.63,
"change": 1.46
},
"qed": {
"source": 0.19,
"target": 0.74,
"change": 0.55
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.49,
"target": 0.9,
"change": 0.41
},
"mutageni... | 1 | train | seen | CC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | drd2+plogp+qed |
mumoinstruct:train:3b3452471e5a8697 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QE... | <SMILES> Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 </SMILES> | {"source_smiles": "CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13", "properties": {"plogp": {"source": -8.49, "target": -1.09, "change": 7.4}, "qed": {"source": 0.47, "target": 0.62, "change": 0.15}, "drd2": {"source": 0.2, "target": 0.74, "change": 0.54}, "bbbp": {"source": 0.94, "target": 0.96, "change": ... | drd2+plogp+qed | CN1CCC23Cc4nc5c([N+](=O)[O-])cccc5cc4CC2(O)C1Cc1ccc(O)cc13 | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | {
"plogp": {
"source": -8.49,
"target": -1.09,
"change": 7.4
},
"qed": {
"source": 0.47,
"target": 0.62,
"change": 0.15
},
"drd2": {
"source": 0.2,
"target": 0.74,
"change": 0.54
},
"bbbp": {
"source": 0.94,
"target": 0.96,
"change": 0.02
},
"mutagenicit... | 5 | train | seen | Cc1cccc2cc3c(nc12)CC12CCN(C)C(Cc4ccc(O)cc41)C2(O)C3 | drd2+plogp+qed |
mumoinstruct:train:2d3c1193e2a41b56 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> C[NH+]1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2O)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> OC1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2)CC1 </SMILES> | {"source_smiles": "C[NH+]1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2O)CC1", "properties": {"plogp": {"source": -5.33, "target": -1.37, "change": 3.96}, "qed": {"source": 0.59, "target": 0.84, "change": 0.25}, "drd2": {"source": 0.12, "target": 0.42, "change": 0.3}, "bbbp": {"source": 0.08, "target": 0.22, "change": 0.14}, "... | drd2+plogp+qed | C[NH+]1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2O)CC1 | OC1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2)CC1 | {
"plogp": {
"source": -5.33,
"target": -1.37,
"change": 3.96
},
"qed": {
"source": 0.59,
"target": 0.84,
"change": 0.25
},
"drd2": {
"source": 0.12,
"target": 0.42,
"change": 0.3
},
"bbbp": {
"source": 0.08,
"target": 0.22,
"change": 0.14
},
"mutagenici... | 4 | train | seen | OC1CCN(C2CC[NH+](Cc3cccc(Cn4cccn4)c3)CC2)CC1 | drd2+plogp+qed |
mumoinstruct:train:61626d9ef7554fb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOCCOC </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response shou... | <SMILES> CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1ccccc1 </SMILES> | {"source_smiles": "CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOCCOC", "properties": {"plogp": {"source": 0.69, "target": 2.1, "change": 1.41}, "qed": {"source": 0.4, "target": 0.66, "change": 0.26}, "drd2": {"source": 0.39, "target": 0.93, "change": 0.54}, "bbbp": {"source": 0.95, "target": 0.95, "change": 0.0}, "mutagenicity": ... | drd2+plogp+qed | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOCCOC | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1ccccc1 | {
"plogp": {
"source": 0.69,
"target": 2.1,
"change": 1.41
},
"qed": {
"source": 0.4,
"target": 0.66,
"change": 0.26
},
"drd2": {
"source": 0.39,
"target": 0.93,
"change": 0.54
},
"bbbp": {
"source": 0.95,
"target": 0.95,
"change": 0
},
"mutagenicity": {... | 2 | train | seen | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:6796169abe3d4fb4 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1cc[nH+]c(N)c1C(O)C1C[NH+](C)CCN1C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should... | <SMILES> Cc1cc[nH+]c(N)c1C(O)C1C[NH+](Cc2ccc(Cl)cc2)CCN1C </SMILES> | {"source_smiles": "Cc1cc[nH+]c(N)c1C(O)C1C[NH+](C)CCN1C", "properties": {"plogp": {"source": -6.31, "target": -3.86, "change": 2.45}, "qed": {"source": 0.58, "target": 0.74, "change": 0.16}, "drd2": {"source": 0.08, "target": 0.32, "change": 0.24}, "bbbp": {"source": 0.14, "target": 0.25, "change": 0.11}, "mutagenicity... | drd2+plogp+qed | Cc1cc[nH+]c(N)c1C(O)C1C[NH+](C)CCN1C | Cc1cc[nH+]c(N)c1C(O)C1C[NH+](Cc2ccc(Cl)cc2)CCN1C | {
"plogp": {
"source": -6.31,
"target": -3.86,
"change": 2.45
},
"qed": {
"source": 0.58,
"target": 0.74,
"change": 0.16
},
"drd2": {
"source": 0.08,
"target": 0.32,
"change": 0.24
},
"bbbp": {
"source": 0.14,
"target": 0.25,
"change": 0.11
},
"mutagenic... | 1 | train | seen | Cc1cc[nH+]c(N)c1C(O)C1C[NH+](Cc2ccc(Cl)cc2)CCN1C | drd2+plogp+qed |
mumoinstruct:train:66ebd77e95537e8d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccccc1N1CCN(CC(O)CO)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=c1cccccc1N1CCN(CC(O)c2ccccc2)CC1 </SMILES> | {"source_smiles": "O=c1cccccc1N1CCN(CC(O)CO)CC1", "properties": {"plogp": {"source": -4.74, "target": -2.91, "change": 1.83}, "qed": {"source": 0.77, "target": 0.94, "change": 0.17}, "drd2": {"source": 0.0, "target": 0.21, "change": 0.21}, "bbbp": {"source": 0.73, "target": 0.9, "change": 0.17}, "mutagenicity": {"sourc... | drd2+plogp+qed | O=c1cccccc1N1CCN(CC(O)CO)CC1 | O=c1cccccc1N1CCN(CC(O)c2ccccc2)CC1 | {
"plogp": {
"source": -4.74,
"target": -2.91,
"change": 1.83
},
"qed": {
"source": 0.77,
"target": 0.94,
"change": 0.17
},
"drd2": {
"source": 0,
"target": 0.21,
"change": 0.21
},
"bbbp": {
"source": 0.73,
"target": 0.9,
"change": 0.17
},
"mutagenicity"... | 4 | train | seen | O=c1cccccc1N1CCN(CC(O)c2ccccc2)CC1 | drd2+plogp+qed |
mumoinstruct:train:efd6046c9260fb6f | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your re... | <SMILES> O=C(NCC1CCN(CCC2CC2)CC1)c1cc(Cl)cc(Cl)c1 </SMILES> | {"source_smiles": "CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1", "properties": {"plogp": {"source": 1.0, "target": 2.53, "change": 1.53}, "qed": {"source": 0.67, "target": 0.83, "change": 0.16}, "drd2": {"source": 0.29, "target": 0.82, "change": 0.53}, "bbbp": {"source": 0.89, "target": 0.99, "change": 0.1}, "mut... | drd2+plogp+qed | CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1 | O=C(NCC1CCN(CCC2CC2)CC1)c1cc(Cl)cc(Cl)c1 | {
"plogp": {
"source": 1,
"target": 2.53,
"change": 1.53
},
"qed": {
"source": 0.67,
"target": 0.83,
"change": 0.16
},
"drd2": {
"source": 0.29,
"target": 0.82,
"change": 0.53
},
"bbbp": {
"source": 0.89,
"target": 0.99,
"change": 0.1
},
"mutagenicity": ... | 0 | train | seen | O=C(NCC1CCN(CCC2CC2)CC1)c1cc(Cl)cc(Cl)c1 | drd2+plogp+qed |
mumoinstruct:train:6ab3b1f8c14b9f68 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and ... | <SMILES> Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 </SMILES> | {"source_smiles": "N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5", "properties": {"plogp": {"source": -20.34, "target": -18.82, "change": 1.52}, "qed": {"source": 0.16, "target": 0.58, "change": 0.42}, "drd2": {"source": 0.43, "target": 0.91, "change": 0.48}, "bbbp": {"source": 0.58, "target": 0... | drd2+plogp+qed | N#CNC(N)=NCc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | {
"plogp": {
"source": -20.34,
"target": -18.82,
"change": 1.52
},
"qed": {
"source": 0.16,
"target": 0.58,
"change": 0.42
},
"drd2": {
"source": 0.43,
"target": 0.91,
"change": 0.48
},
"bbbp": {
"source": 0.58,
"target": 0.95,
"change": 0.37
},
"mutagen... | 1 | train | seen | Cc1ccc2[nH]c3c(c2c1)CC1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5 | drd2+plogp+qed |
mumoinstruct:train:ebb0e1950cabb002 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 </SMILES> | {"source_smiles": "O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1", "properties": {"plogp": {"source": -10.25, "target": -7.84, "change": 2.41}, "qed": {"source": 0.77, "target": 0.92, "change": 0.15}, "drd2": {"source": 0.06, "target": 0.33, "change": 0.27}, "bbbp": {"source": 0.5, "target": 0.96, "change": 0.... | drd2+plogp+qed | O=c1cccc2n1CC1CC2CN(CC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)C1 | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | {
"plogp": {
"source": -10.25,
"target": -7.84,
"change": 2.41
},
"qed": {
"source": 0.77,
"target": 0.92,
"change": 0.15
},
"drd2": {
"source": 0.06,
"target": 0.33,
"change": 0.27
},
"bbbp": {
"source": 0.5,
"target": 0.96,
"change": 0.46
},
"mutagenic... | 1 | train | seen | O=c1cccc2n1CC1CC2CN(Cc2cccc(O)c2)C1 | drd2+plogp+qed |
mumoinstruct:train:37b345158f1c7e1c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your... | <SMILES> O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl </SMILES> | {"source_smiles": "CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O", "properties": {"plogp": {"source": 1.29, "target": 2.66, "change": 1.37}, "qed": {"source": 0.45, "target": 0.65, "change": 0.2}, "drd2": {"source": 0.01, "target": 0.38, "change": 0.37}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0.01},... | drd2+plogp+qed | CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(CCCc3ccccc3)C2)C1=O | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | {
"plogp": {
"source": 1.29,
"target": 2.66,
"change": 1.37
},
"qed": {
"source": 0.45,
"target": 0.65,
"change": 0.2
},
"drd2": {
"source": 0.01,
"target": 0.38,
"change": 0.37
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutagenicit... | 2 | train | seen | O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1Cl | drd2+plogp+qed |
mumoinstruct:train:2aa11c0c55fc3ff6 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> NC(=O)c1cccc2c1C(=O)N(CCO)C2 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2 </SMILES> | {"source_smiles": "NC(=O)c1cccc2c1C(=O)N(CCO)C2", "properties": {"plogp": {"source": -0.82, "target": 0.59, "change": 1.41}, "qed": {"source": 0.74, "target": 0.93, "change": 0.19}, "drd2": {"source": 0.0, "target": 0.3, "change": 0.3}, "bbbp": {"source": 0.89, "target": 0.98, "change": 0.09}, "mutagenicity": {"source"... | drd2+plogp+qed | NC(=O)c1cccc2c1C(=O)N(CCO)C2 | NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2 | {
"plogp": {
"source": -0.82,
"target": 0.59,
"change": 1.41
},
"qed": {
"source": 0.74,
"target": 0.93,
"change": 0.19
},
"drd2": {
"source": 0,
"target": 0.3,
"change": 0.3
},
"bbbp": {
"source": 0.89,
"target": 0.98,
"change": 0.09
},
"mutagenicity": ... | 0 | train | seen | NC(=O)c1cccc2c1C(=O)N(CCN1CCc3ccccc3C1)C2 | drd2+plogp+qed |
mumoinstruct:train:fe50bf55d39f9490 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC1CCC(C(=O)OCC2=CC3c4cccc5c4c(cn5C(C)C)CC3N(C)C2)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Yo... | <SMILES> COC1CCC(C(=O)OCC2=CC3c4cccc5[nH]cc(c45)CC3N(C)C2)CC1 </SMILES> | {"source_smiles": "COC1CCC(C(=O)OCC2=CC3c4cccc5c4c(cn5C(C)C)CC3N(C)C2)CC1", "properties": {"plogp": {"source": -16.63, "target": 0.24, "change": 16.87}, "qed": {"source": 0.5, "target": 0.63, "change": 0.13}, "drd2": {"source": 0.06, "target": 0.42, "change": 0.36}, "bbbp": {"source": 0.98, "target": 0.97, "change": -0... | drd2+plogp+qed | COC1CCC(C(=O)OCC2=CC3c4cccc5c4c(cn5C(C)C)CC3N(C)C2)CC1 | COC1CCC(C(=O)OCC2=CC3c4cccc5[nH]cc(c45)CC3N(C)C2)CC1 | {
"plogp": {
"source": -16.63,
"target": 0.24,
"change": 16.87
},
"qed": {
"source": 0.5,
"target": 0.63,
"change": 0.13
},
"drd2": {
"source": 0.06,
"target": 0.42,
"change": 0.36
},
"bbbp": {
"source": 0.98,
"target": 0.97,
"change": -0.01
},
"mutageni... | 4 | train | seen | COC1CCC(C(=O)OCC2=CC3c4cccc5[nH]cc(c45)CC3N(C)C2)CC1 | drd2+plogp+qed |
mumoinstruct:train:5ac30456b39d2d7d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COc1ccc(S(N)(=O)=O)cc1C(=O)NCCN(C)Cc1ccccc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 </SMILES> | {"source_smiles": "COc1ccc(S(N)(=O)=O)cc1C(=O)NCCN(C)Cc1ccccc1", "properties": {"plogp": {"source": 0.61, "target": 2.24, "change": 1.63}, "qed": {"source": 0.72, "target": 0.85, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.81, "change": 0.78}, "bbbp": {"source": 0.77, "target": 0.96, "change": 0.19}, "mutagen... | drd2+plogp+qed | COc1ccc(S(N)(=O)=O)cc1C(=O)NCCN(C)Cc1ccccc1 | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | {
"plogp": {
"source": 0.61,
"target": 2.24,
"change": 1.63
},
"qed": {
"source": 0.72,
"target": 0.85,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.81,
"change": 0.78
},
"bbbp": {
"source": 0.77,
"target": 0.96,
"change": 0.19
},
"mutagenicit... | 4 | train | seen | COc1ccc(Cl)cc1C(=O)NCCN(C)Cc1ccccc1 | drd2+plogp+qed |
mumoinstruct:train:936a5cc12fef18b7 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your r... | <SMILES> FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 </SMILES> | {"source_smiles": "Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1", "properties": {"plogp": {"source": 1.42, "target": 2.71, "change": 1.29}, "qed": {"source": 0.64, "target": 0.77, "change": 0.13}, "drd2": {"source": 0.03, "target": 0.29, "change": 0.26}, "bbbp": {"source": 0.96, "target": 0.96, "change": 0.0}, "m... | drd2+plogp+qed | Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 | FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 | {
"plogp": {
"source": 1.42,
"target": 2.71,
"change": 1.29
},
"qed": {
"source": 0.64,
"target": 0.77,
"change": 0.13
},
"drd2": {
"source": 0.03,
"target": 0.29,
"change": 0.26
},
"bbbp": {
"source": 0.96,
"target": 0.96,
"change": 0
},
"mutagenicity":... | 4 | train | seen | FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1 | drd2+plogp+qed |
mumoinstruct:train:b144e07f61cd6bf3 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C1C=C(N2CC2)C(=O)c2ccccc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only co... | <SMILES> O=C1C=C(N2CCC(c3ccccc3)CC2)C(=O)c2ccccc21 </SMILES> | {"source_smiles": "O=C1C=C(N2CC2)C(=O)c2ccccc21", "properties": {"plogp": {"source": 0.41, "target": 2.17, "change": 1.76}, "qed": {"source": 0.64, "target": 0.84, "change": 0.2}, "drd2": {"source": 0.0, "target": 0.25, "change": 0.25}, "bbbp": {"source": 0.94, "target": 0.98, "change": 0.04}, "mutagenicity": {"source"... | drd2+plogp+qed | O=C1C=C(N2CC2)C(=O)c2ccccc21 | O=C1C=C(N2CCC(c3ccccc3)CC2)C(=O)c2ccccc21 | {
"plogp": {
"source": 0.41,
"target": 2.17,
"change": 1.76
},
"qed": {
"source": 0.64,
"target": 0.84,
"change": 0.2
},
"drd2": {
"source": 0,
"target": 0.25,
"change": 0.25
},
"bbbp": {
"source": 0.94,
"target": 0.98,
"change": 0.04
},
"mutagenicity": ... | 5 | train | seen | O=C1C=C(N2CCC(c3ccccc3)CC2)C(=O)c2ccccc21 | drd2+plogp+qed |
mumoinstruct:train:247a6873e53a4b4c | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> c1ccc(N2CCNCC2)cc1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should only contain a va... | <SMILES> c1ccc(Sc2cccc(N3CCNCC3)c2)cc1 </SMILES> | {"source_smiles": "c1ccc(N2CCNCC2)cc1", "properties": {"plogp": {"source": 0.94, "target": 1.98, "change": 1.04}, "qed": {"source": 0.66, "target": 0.92, "change": 0.26}, "drd2": {"source": 0.02, "target": 0.53, "change": 0.51}, "bbbp": {"source": 0.99, "target": 0.99, "change": 0.0}, "mutagenicity": {"source": 0.15, "... | drd2+plogp+qed | c1ccc(N2CCNCC2)cc1 | c1ccc(Sc2cccc(N3CCNCC3)c2)cc1 | {
"plogp": {
"source": 0.94,
"target": 1.98,
"change": 1.04
},
"qed": {
"source": 0.66,
"target": 0.92,
"change": 0.26
},
"drd2": {
"source": 0.02,
"target": 0.53,
"change": 0.51
},
"bbbp": {
"source": 0.99,
"target": 0.99,
"change": 0
},
"mutagenicity":... | 2 | train | seen | c1ccc(Sc2cccc(N3CCNCC3)c2)cc1 | drd2+plogp+qed |
mumoinstruct:train:7b41725f3b9af37a | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response should on... | <SMILES> O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1 </SMILES> | {"source_smiles": "N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1", "properties": {"plogp": {"source": 0.42, "target": 2.02, "change": 1.6}, "qed": {"source": 0.56, "target": 0.8, "change": 0.24}, "drd2": {"source": 0.02, "target": 0.43, "change": 0.41}, "bbbp": {"source": 0.82, "target": 0.97, "change": 0.15}, "mutagenicity": {"so... | drd2+plogp+qed | N=C(N)N1CCN(Cc2c[nH]c3ccccc23)CC1 | O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1 | {
"plogp": {
"source": 0.42,
"target": 2.02,
"change": 1.6
},
"qed": {
"source": 0.56,
"target": 0.8,
"change": 0.24
},
"drd2": {
"source": 0.02,
"target": 0.43,
"change": 0.41
},
"bbbp": {
"source": 0.82,
"target": 0.97,
"change": 0.15
},
"mutagenicity"... | 4 | train | seen | O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1 | drd2+plogp+qed |
mumoinstruct:train:9f1c0a6d67cde817 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your res... | <SMILES> CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 </SMILES> | {"source_smiles": "O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12", "properties": {"plogp": {"source": 1.11, "target": 2.52, "change": 1.41}, "qed": {"source": 0.42, "target": 0.58, "change": 0.16}, "drd2": {"source": 0.0, "target": 0.72, "change": 0.72}, "bbbp": {"source": 0.65, "target": 0.83, "change": 0.18}, "mut... | drd2+plogp+qed | O=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 | CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"plogp": {
"source": 1.11,
"target": 2.52,
"change": 1.41
},
"qed": {
"source": 0.42,
"target": 0.58,
"change": 0.16
},
"drd2": {
"source": 0,
"target": 0.72,
"change": 0.72
},
"bbbp": {
"source": 0.65,
"target": 0.83,
"change": 0.18
},
"mutagenicity":... | 0 | train | seen | CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | drd2+plogp+qed |
mumoinstruct:train:0ba535c62bdf48ee | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your response... | <SMILES> COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C </SMILES> | {"source_smiles": "COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C", "properties": {"plogp": {"source": -2.34, "target": -0.3, "change": 2.04}, "qed": {"source": 0.63, "target": 0.8, "change": 0.17}, "drd2": {"source": 0.08, "target": 0.48, "change": 0.4}, "bbbp": {"source": 0.95, "target": 0.97, "change": 0.02}, "mutageni... | drd2+plogp+qed | COC(=O)C1C(c2ccc([S+](C)[O-])cc2)CC2CCC1N2C | COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C | {
"plogp": {
"source": -2.34,
"target": -0.3,
"change": 2.04
},
"qed": {
"source": 0.63,
"target": 0.8,
"change": 0.17
},
"drd2": {
"source": 0.08,
"target": 0.48,
"change": 0.4
},
"bbbp": {
"source": 0.95,
"target": 0.97,
"change": 0.02
},
"mutagenicity... | 1 | train | seen | COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C | drd2+plogp+qed |
mumoinstruct:train:21881689239e4b69 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C([O-])Cn1cc(C(C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and in... | <SMILES> O=C([O-])C(c1c[nH]c2cc(F)ccc12)[NH+]1CCN(Cc2cccc(Cl)c2)CC1 </SMILES> | {"source_smiles": "O=C([O-])Cn1cc(C(C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21", "properties": {"plogp": {"source": -3.44, "target": -1.82, "change": 1.62}, "qed": {"source": 0.51, "target": 0.67, "change": 0.16}, "drd2": {"source": 0.23, "target": 0.7, "change": 0.47}, "bbbp": {"source": 0.3, "target": 0.4, "c... | drd2+plogp+qed | O=C([O-])Cn1cc(C(C(=O)[O-])[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 | O=C([O-])C(c1c[nH]c2cc(F)ccc12)[NH+]1CCN(Cc2cccc(Cl)c2)CC1 | {
"plogp": {
"source": -3.44,
"target": -1.82,
"change": 1.62
},
"qed": {
"source": 0.51,
"target": 0.67,
"change": 0.16
},
"drd2": {
"source": 0.23,
"target": 0.7,
"change": 0.47
},
"bbbp": {
"source": 0.3,
"target": 0.4,
"change": 0.1
},
"mutagenicity"... | 5 | train | seen | O=C([O-])C(c1c[nH]c2cc(F)ccc12)[NH+]1CCN(Cc2cccc(Cl)c2)CC1 | drd2+plogp+qed |
mumoinstruct:train:a70ff55b4fef097d | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
... | <SMILES> CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 </SMILES> | {"source_smiles": "O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1", "properties": {"plogp": {"source": 0.45, "target": 1.74, "change": 1.29}, "qed": {"source": 0.68, "target": 0.86, "change": 0.18}, "drd2": {"source": 0.07, "target": 0.66, "change": 0.59}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.... | drd2+plogp+qed | O=C(NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCS(=O)(=O)C1 | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)CC2)CC1 | {
"plogp": {
"source": 0.45,
"target": 1.74,
"change": 1.29
},
"qed": {
"source": 0.68,
"target": 0.86,
"change": 0.18
},
"drd2": {
"source": 0.07,
"target": 0.66,
"change": 0.59
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenicit... | 1 | train | seen | CC(=O)NC1CCC(CCN2CCC(c3cccc4c3OCO4)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)CCN2CCC(C)(C)O </SMILES> | {"source_smiles": "CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2", "properties": {"plogp": {"source": -6.74, "target": -0.25, "change": 6.49}, "qed": {"source": 0.63, "target": 0.86, "change": 0.23}, "drd2": {"source": 0.09, "target": 0.5, "change": 0.41}, "bbbp": {"source": 0.95, "target": 0.98, "change": 0.0... | drd2+plogp+qed | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC12CC3CC(CC(C3)C1)C2 | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(C)(C)O | {
"plogp": {
"source": -6.74,
"target": -0.25,
"change": 6.49
},
"qed": {
"source": 0.63,
"target": 0.86,
"change": 0.23
},
"drd2": {
"source": 0.09,
"target": 0.5,
"change": 0.41
},
"bbbp": {
"source": 0.95,
"target": 0.98,
"change": 0.03
},
"mutagenici... | 2 | train | seen | CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CCC(C)(C)O | drd2+plogp+qed |
mumoinstruct:train:09742c7b508bf7f1 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your ... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -1.12, "target": 0.47, "change": 1.59}, "qed": {"source": 0.51, "target": 0.73, "change": 0.22}, "drd2": {"source": 0.0, "target": 0.51, "change": 0.51}, "bbbp": {"source": 0.5, "target": 0.66, "change": 0.16}, "... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)NO)CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -1.12,
"target": 0.47,
"change": 1.59
},
"qed": {
"source": 0.51,
"target": 0.73,
"change": 0.22
},
"drd2": {
"source": 0,
"target": 0.51,
"change": 0.51
},
"bbbp": {
"source": 0.5,
"target": 0.66,
"change": 0.16
},
"mutagenicity":... | 4 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Cl)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:352e7461339afbb0 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and incr... | <SMILES> CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 </SMILES> | {"source_smiles": "CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1", "properties": {"plogp": {"source": -0.91, "target": 0.58, "change": 1.49}, "qed": {"source": 0.45, "target": 0.66, "change": 0.21}, "drd2": {"source": 0.08, "target": 0.51, "change": 0.43}, "bbbp": {"source": 0.48, "target": 0.71, "c... | drd2+plogp+qed | CC(=O)NCC1CN(c2ccc(N3CCN(CCn4ccnc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | {
"plogp": {
"source": -0.91,
"target": 0.58,
"change": 1.49
},
"qed": {
"source": 0.45,
"target": 0.66,
"change": 0.21
},
"drd2": {
"source": 0.08,
"target": 0.51,
"change": 0.43
},
"bbbp": {
"source": 0.48,
"target": 0.71,
"change": 0.23
},
"mutagenici... | 1 | train | seen | CC(=O)NCC1CN(c2ccc(N3CCN(Cc4ccc(Br)o4)CC3)c(F)c2)C(=O)O1 | drd2+plogp+qed |
mumoinstruct:train:a3cea9db56c09255 | Modify the given molecule with minimal structural changes to achieve the requested property adjustments.
%%% Input : <SMILES> CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)C=CC3C1C5 </SMILES>
%%% Adjust: increase DRD2 inhibition, increase Penalized octanol-water partition coefficient (penalized logP) and increase QED
Your respo... | <SMILES> CN1CCC23c4c5ccc(O)c4OC2CC=CC3C1C5 </SMILES> | {"source_smiles": "CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)C=CC3C1C5", "properties": {"plogp": {"source": -28.2, "target": -27.09, "change": 1.11}, "qed": {"source": 0.6, "target": 0.73, "change": 0.13}, "drd2": {"source": 0.14, "target": 0.7, "change": 0.56}, "bbbp": {"source": 0.95, "target": 0.99, "change": 0.04}, "mut... | drd2+plogp+qed | CN1CCC23c4c5ccc(O)c4OC2C(OS(=O)(=O)O)C=CC3C1C5 | CN1CCC23c4c5ccc(O)c4OC2CC=CC3C1C5 | {
"plogp": {
"source": -28.2,
"target": -27.09,
"change": 1.11
},
"qed": {
"source": 0.6,
"target": 0.73,
"change": 0.13
},
"drd2": {
"source": 0.14,
"target": 0.7,
"change": 0.56
},
"bbbp": {
"source": 0.95,
"target": 0.99,
"change": 0.04
},
"mutagenici... | 2 | train | seen | CN1CCC23c4c5ccc(O)c4OC2CC=CC3C1C5 | drd2+plogp+qed |
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