provenance large_stringclasses 1
value | task_type large_stringclasses 1
value | grader_type large_stringclasses 1
value | input_files large_stringclasses 1
value | data_storage_uris listlengths 0 0 | reference_file large_stringclasses 1
value | reference_storage_uris listlengths 0 0 | params large_stringlengths 78 615 | uuid large_stringlengths 36 36 | question_id large_stringlengths 21 23 | question large_stringlengths 319 1.15k | rubric listlengths 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12", "domain": "PLD", "source_id": 491} | 0ab465ec-6c33-5c0d-91d3-faef0317f01c | dmpkbench_admet_mpo_491 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
b. COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12` (or equivalently identifies that compound: `CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1", "domain": "PPBhuman", "source_id": 510} | fdb74440-99c4-5374-92d4-fa9bd86ea20f | dmpkbench_admet_mpo_510 | ## Question
Which of the following four compounds is most likely to exhibit high human plasma protein binding (PPB) (%fb>=70%) based on the public experimental data?
## Options
a. Nc1ncnc2c1C(=O)N(c1ccc(-c3ncccc3Cl)cc1)CCO2
b. COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
c. COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2
d.... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1` (or equivalently identifies that compound: `COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COc1ccc(C=CC(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1", "domain": "MMS", "source_id": 360} | f22d0f8d-0689-5688-a15f-a3abb2567d40 | dmpkbench_admet_mpo_360 | ## Question
Which of the following four compounds is most likely to be cleared in a mice microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1ccc(C=CC(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
b. Cc1cc2oc(=O)cc(-c3cccc(N)c3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
c.... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1ccc(C=CC(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1` (or equivalently identifies that compound: `COc1ccc(C=CC(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1`). Different wording and additional compat... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "N=C1NC(=N)c2ccccc21", "domain": "SR-p53", "source_id": 602} | dc7da761-3059-5f74-a68c-d5abdbe73d18 | dmpkbench_admet_mpo_602 | ## Question
Which of the following four compounds is most likely to interact with the p53-mediated stress response pathway (<=10uM) based on the public experimental data?
## Options
a. Cn1c(=N)[nH]c2[nH]cnc2c1=O
b. CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
c. CC(=O)N(CC(O)CN(C(C)=O)c1c(I)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `N=C1NC(=N)c2ccccc21` (or equivalently identifies that compound: `N=C1NC(=N)c2ccccc21`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN[C@@]1(c2ccccc2Cl)CCCCC1=O", "domain": "CYP2C9S", "source_id": 180} | ae746f14-19e8-5906-80ed-191d9eb37f45 | dmpkbench_admet_mpo_180 | ## Question
Which of the following four compounds is most likely to act as a substrate for CYP450 2C9 (EC50<=10uM) based on the public experimental data?
## Options
a. C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C
b. CN[C@@]1(c2ccccc2Cl)CCCCC1=O
c. CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N\N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN[C@@]1(c2ccccc2Cl)CCCCC1=O` (or equivalently identifies that compound: `CN[C@@]1(c2ccccc2Cl)CCCCC1=O`). Different wording and additional compatible facts are allowed.",
"weight"... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COc1cc(/C=C\\c2ccc(OC)cc2OC)cc(OC)c1", "domain": "CYP3A4I", "source_id": 202} | 6f62dd59-c770-548b-aca2-552a25f0ce0b | dmpkbench_admet_mpo_202 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of the enzyme CYP450 3A4 (IC50<=10uM) based on the public experimental data?
## Options
a. COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
b. C#CCOCCCC(=O)O
c. CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1cc(/C=C\\c2ccc(OC)cc2OC)cc(OC)c1` (or equivalently identifies that compound: `COc1cc(/C=C\\c2ccc(OC)cc2OC)cc(OC)c1`). Different wording and additional compatible facts are allowed... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21", "domain": "PLD", "source_id": 495} | 27a998d3-00ad-599f-8e74-7bac36d5eede | dmpkbench_admet_mpo_495 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
b. CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
c. CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
d. C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
S... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21` (or equivalently identifies that compound: `CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCN(CC)c1ccc(N)cc1", "domain": "DILT", "source_id": 288} | 406e5abc-e82b-5abe-9a62-9126a9501435 | dmpkbench_admet_mpo_288 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced liver toxicity based on the public experimental data?
## Options
a. CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
b. CCN(CC)c1ccc(N)cc1
c. Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
d. CCC1(O)CC2CN(CCc3c([nH]c4c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCN(CC)c1ccc(N)cc1` (or equivalently identifies that compound: `CCN(CC)c1ccc(N)cc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1", "domain": "CytotoxHEK293", "source_id": 238} | 171c08b4-c2f7-52f8-b177-18f1ab3d4708 | dmpkbench_admet_mpo_238 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity toward HEK293 cells (CC50<=10uM) based on the public experimental data?
## Options
a. COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
b. CCc1nc(C)nc(NC(CC)c2ccc(Oc3ccc(F)cc3)cc2)c1Br
c. O=P([O-])(O)C(O)(C[n+]1cc[nH]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1` (or equivalently identifies that compound: `COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1`). Different wor... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1", "domain": "NR-PPARg", "source_id": 428} | 4da3cf07-d61b-5d25-bb56-6c2cb627ce3a | dmpkbench_admet_mpo_428 | ## Question
Which of the following four compounds is most likely to interact with an agonist or ligand for the nuclear receptor PPAR纬 (<=10uM) based on the public experimental data?
## Options
a. CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
b. O=C(O)c1cccc(Cl)n1
c. O=[N+]([O-])C(Cl)(Cl)Cl
d. CC(C)(C)NCCO
Select the corr... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1` (or equivalently identifies that compound: `CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1`). Different wording and additional compatible facts are a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21", "domain": "NR-PPARg", "source_id": 429} | b658cc3e-48d4-5416-a23d-0530db464066 | dmpkbench_admet_mpo_429 | ## Question
Which of the following four compounds is most likely to interact with an agonist or ligand for the nuclear receptor PPAR纬 (<=10uM) based on the public experimental data?
## Options
a. O=C(OCc1ccccc1)c1cccnc1
b. O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
c. CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
d. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21` (or equivalently identifies that compound: `O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21`). Different wording and additional comp... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CN(C)CCCN1c2ccccc2Sc2ccccc21", "domain": "CYP2C9S", "source_id": 172} | ae032ddf-a946-5fd6-b8b5-53237142d339 | dmpkbench_admet_mpo_172 | ## Question
Which of the following four compounds is most likely to act as a substrate for CYP450 2C9 (EC50<=10uM) based on the public experimental data?
## Options
a. CN(C)CCCN1c2ccccc2Sc2ccccc21
b. CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CN(C)CCCN1c2ccccc2Sc2ccccc21` (or equivalently identifies that compound: `CN(C)CCCN1c2ccccc2Sc2ccccc21`). Different wording and additional compatible facts are allowed.",
"weight"... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O", "domain": "PLD", "source_id": 493} | acad7a49-508e-5f41-953b-0f9fbabaf802 | dmpkbench_admet_mpo_493 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
b. O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O
c. O=C(Oc1ccccc1C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O` (or equivalently identifies that compound: `CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(=O)Nc1ccc(Nc2nc3c(-c4ccc(C(=O)NCCOc5ccccc5)cc4)cccn3n2)cc1", "domain": "Caco2", "source_id": 220} | d2e2b5f7-0a23-5d37-ab54-5bac761c083a | dmpkbench_admet_mpo_220 | ## Question
Which of the following four compounds is most likely to exhibit high Caco2 cell permeability (Papp>=10x10-6cm/s) based on the public experimental data?
## Options
a. CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3Cl)CC2)nc1C
b. O=C(N[C@@H](Cc1ccc(F)c(Br)c1)C(=O)O)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(=O)Nc1ccc(Nc2nc3c(-c4ccc(C(=O)NCCOc5ccccc5)cc4)cccn3n2)cc1` (or equivalently identifies that compound: `CC(=O)Nc1ccc(Nc2nc3c(-c4ccc(C(=O)NCCOc5ccccc5)cc4)cccn3n2)cc1`). Different w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1", "domain": "CYP3A4I", "source_id": 201} | f3974025-b081-5150-86d1-2565e274c0a5 | dmpkbench_admet_mpo_201 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of the enzyme CYP450 3A4 (IC50<=10uM) based on the public experimental data?
## Options
a. N#Cc1ccc(CN2CC3(CCN(C(=O)c4cnccn4)CC3)C2)cc1
b. CCOc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1
c. O=C(/C=C/c1ccc(F)cc1)NCCC1=CCCCC1
d. C[C@@... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1` (or equivalently identifies that compound: `C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Cl[Sb](Cl)Cl", "domain": "SR-HSE", "source_id": 585} | 0a1a5e88-a425-5614-937b-0be7e530feed | dmpkbench_admet_mpo_585 | ## Question
Which of the following four compounds is most likely to interact with the heat shock element (HSE) stress response pathway (<=10uM) based on the public experimental data?
## Options
a. N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F
b. CCCCCCI
c. CCCCNC(=N)NC(=N)N
d. Cl[Sb](Cl)Cl
Select the correct option and ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Cl[Sb](Cl)Cl` (or equivalently identifies that compound: `Cl[Sb](Cl)Cl`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1", "domain": "CYP2D6I", "source_id": 189} | 17c3e1a7-30c3-5319-83cc-e2f510049eb7 | dmpkbench_admet_mpo_189 | ## Question
Which of the following four compounds is most likely to inhibit the CYP450 2D6 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1
b. CC1CN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)O1
c. Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1
d. Nc1ncnc2c1ncn2C[C@@H](O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1` (or equivalently identifies that compound: `Cc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)cc1`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1", "domain": "PBS74", "source_id": 483} | cdcc220d-35e2-59be-abf3-8e1bc11f789a | dmpkbench_admet_mpo_483 | ## Question
Which of the following four compounds is most likely to exhibit high aqueous solubility (≥10 μg/mL) in PBS (pH 7.4) based on their chemical structures and their public experimental data?
## Options
a. CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1
b. Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C
c. COc1ccc(C2CC(c3cccs... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1` (or equivalently identifies that compound: `CC(=O)C1=C(O)C(=O)N(c2ccccn2)C1c1ccc(Cl)cc1`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1", "domain": "nephrotox", "source_id": 623} | 5ee6883f-fe70-5e39-ba62-bd97c9ca0c2a | dmpkbench_admet_mpo_623 | ## Question
Which of the following four compounds is most likely to exhibit nephrotoxicity based on the public experimental data?
## Options
a. O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1
b. COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
c. NCC1CCC(C(=O)O)CC1
d. O=C1CCCC(=O)C1C(=O)c1cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1` (or equivalently identifies that compound: `COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "C=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O", "domain": "CLinvivo_human", "source_id": 106} | 0550b810-ab30-502d-902b-698b39c8dd3a | dmpkbench_admet_mpo_106 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in humans, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. C=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O
b. COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `C=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O` (or equivalently identifies that compound: `C=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O`).... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1", "domain": "CLhepa_dog", "source_id": 46} | a1f16a44-e42f-5419-9c6a-b03e5f5cf0fb | dmpkbench_admet_mpo_46 | ## Question
Which of the following four compounds is most likely to be cleared in a dog hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1
b. Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
c. CC(C)c1nc(N2CCN(c3n... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1` (or equivalently identifies that compound: `N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C(O)c1cccc(N2CCCC2=O)c1", "domain": "CYP3A4I", "source_id": 208} | c5f54ace-3e4a-5812-85ef-78da9722f6b2 | dmpkbench_admet_mpo_208 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of the enzyme CYP450 3A4 (IC50<=10uM) based on the public experimental data?
## Options
a. O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1
b. Nc1ncnc2[nH]c(N3CCN(CCO)CC3)nc12
c. c1ccc([C@H]2CNCc3ccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C(O)c1cccc(N2CCCC2=O)c1` (or equivalently identifies that compound: `O=C(O)c1cccc(N2CCCC2=O)c1`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC", "domain": "OCT1I", "source_id": 467} | f63192ab-cb4e-5527-ad7b-585b25f7f7c9 | dmpkbench_admet_mpo_467 | ## Question
Which of the following four compounds is most likely to inhibit the organic cation transporter 1 (OCT1) (IC50<=10uM) based on the public experimental data?
## Options
a. Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
b. COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
c. CN(Cc1cnc2nc(N)nc(N)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC` (or equivalently identifies that compound: `COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21", "domain": "LD50mice", "source_id": 329} | af89332f-c3e8-57f4-9862-2a0f19a48dda | dmpkbench_admet_mpo_329 | ## Question
Which of the following four compounds is most likely to exhibit an LD50 ≥500 mg/kg in mice based on the public experimental data?
## Options
a. CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
b. CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
c. COc1cc(C=CC(=O)OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=C(C)C(C)C)C3(C)C(O)(C(C)=O)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21` (or equivalently identifies that compound: `CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1", "domain": "Carc", "source_id": 222} | c6f756b1-6fbe-5e59-895e-790729195989 | dmpkbench_admet_mpo_222 | ## Question
Which of the following four compounds is the most likely to be carcinogenic based on the public experimental data?
## Options
a. CNCCC=C1c2ccccc2C=Cc2ccccc21
b. CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)C3C[C@@H]12
c. O=c1cc(-c2ccc(O)cc2)oc2c(C3O[C@H](CO)[C@@H](O)[C@H]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1` (or equivalently identifies that compound: `O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(C)CC=C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)O", "domain": "CLhepa_mice", "source_id": 61} | c571937c-a8df-5f8a-b5be-c9500e298040 | dmpkbench_admet_mpo_61 | ## Question
Which of the following four compounds is most likely to be cleared in a mice hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2F)CC1
b. CCC(=O)c1csc(C(=O)c2c[nH]c3c(F)cccc23)n1
c. C=C(CC(=O)OC1(c2cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(C)CC=C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)O` (or equivalently identifies that compound: `CC(C)CC=C(CC(=O)NC(C)c1ccc(C(F)(F)F)cc1)C(=O)O`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O", "domain": "BSEPi", "source_id": 40} | eaa764d9-575b-5406-b4e5-325d11309ab3 | dmpkbench_admet_mpo_40 | ## Question
Which of the following four compounds is most likely to act as a BSEP (bile salt export pump) inhibitor (IC50<=10uM) based on the public experimental data?
## Options
a. O=C(O)c1ccccc1S
b. Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2C(C)C
c. Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O` (or equivalently identifies that compound: `Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O`). Different wording and addit... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1", "domain": "OCT1I", "source_id": 464} | 75b50676-066e-5f7e-9adb-ca2a6aa6b1ee | dmpkbench_admet_mpo_464 | ## Question
Which of the following four compounds is most likely to inhibit the organic cation transporter 1 (OCT1) (IC50<=10uM) based on the public experimental data?
## Options
a. CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
b. CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1` (or equivalently identifies that compound: `CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1", "domain": "CYP2C19I", "source_id": 159} | 80fd2aa7-e138-5026-94e7-a2c653e02fd4 | dmpkbench_admet_mpo_159 | ## Question
Which of the following four compounds is most likely to inhibit the CYP450 2C19 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
b. CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)C(C)C)N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1` (or equivalently identifies that compound: `O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1`). Diffe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(NC1CCN(c2ccc(-c3nn[nH]n3)cc2)C1)c1cccc2ccccc12", "domain": "MMS", "source_id": 355} | f41d1fdc-d3c5-572d-94a9-687155a60048 | dmpkbench_admet_mpo_355 | ## Question
Which of the following four compounds is most likely to be cleared in a mice microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2
b. CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1
c.... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(NC1CCN(c2ccc(-c3nn[nH]n3)cc2)C1)c1cccc2ccccc12` (or equivalently identifies that compound: `CC(NC1CCN(c2ccc(-c3nn[nH]n3)cc2)C1)c1cccc2ccccc12`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "FC(F)OC(F)C(F)(F)F", "domain": "reproductive", "source_id": 636} | f4dcc428-c0a8-52cd-b336-1ce1e4e84844 | dmpkbench_admet_mpo_636 | ## Question
Which of the following four compounds is most likely to exhibit reproductive toxicity based on the public experimental data?
## Options
a. FC(F)OC(F)C(F)(F)F
b. O=C(O)CCCc1ccccc1
c. Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1
d. COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `FC(F)OC(F)C(F)(F)F` (or equivalently identifies that compound: `FC(F)OC(F)C(F)(F)F`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1", "domain": "CytotoxMRC5", "source_id": 263} | ea0de3fa-4a44-5141-858d-880a6fe7e975 | dmpkbench_admet_mpo_263 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity against MRC5 cells (CC50<=10uM) based on the public experimental data?
## Options
a. C=C1CCC2[C@](C)(C(=O)NCC(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC
b. CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1` (or equivalently identifies that... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1", "domain": "CYP1A2I", "source_id": 144} | 2bcf7b13-cb0f-57cd-97c7-60eb18128202 | dmpkbench_admet_mpo_144 | ## Question
Which of the following four compounds is most likely to inhibit the cytochrome P450 1A2 (CYP1A2) enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. C[C@@H]1[C@H](C)CC[C@@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12
b. CCc1ccc(N(C(=O)CNC(=O)c2c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1` (or equivalently identifies that compound: `CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl", "domain": "NR-AR-LBD", "source_id": 370} | 03daf446-32b9-5406-bb81-089916580621 | dmpkbench_admet_mpo_370 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor androgen receptor ligand-binding domain (AR LBD) (<=10uM) based on the public experimental data?
## Options
a. COc1cc(C[C@H](C)N)c(OC)cc1Br
b. O=C(O)c1cccc(Cl)n1
c. COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
d. COC(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl` (or equivalently identifies that compound: `COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1", "domain": "CLinvivo_dog", "source_id": 91} | 0c0961fd-2a14-5043-b780-dc42d038fed0 | dmpkbench_admet_mpo_91 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in dogs, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1
b. O=C(NCc1ccc(Cl)cc1)c1cn(N2CCOCC2)c2ccc(CN3CCOCC3)cc2c1=O
c. N#Cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1` (or equivalently identifies that compound: `O=c1ccc2ccc(F)c3c2n1CC3CN1CCC(NCc2cc3c(nn2)OCCO3)CC1`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F", "domain": "PBS74", "source_id": 488} | abe9e0f9-d816-5d8b-b259-733b0cd01636 | dmpkbench_admet_mpo_488 | ## Question
Which of the following four compounds is most likely to exhibit high aqueous solubility (≥10 μg/mL) in PBS (pH 7.4) based on their chemical structures and their public experimental data?
## Options
a. O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F
b. CC(C)c1ccccc1NC(=S)NC(=O)C1CCCCC1
c. CCc1nc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F` (or equivalently identifies that compound: `O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1OC(F)F`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1", "domain": "CytotoxMRC5", "source_id": 267} | 1f78eb1c-0306-5d7c-9823-a2d47c0acd1c | dmpkbench_admet_mpo_267 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity against MRC5 cells (CC50<=10uM) based on the public experimental data?
## Options
a. CC(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1
b. Cc1cc(Br)cc(C)c1Nc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(Br)cc3C)n2)nc(Nc2ccc(C#... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1` (or equivalently identifies that compound: `CC(O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O", "domain": "CLhepa_mice", "source_id": 64} | b63a4d12-232e-52d7-ba3c-647e0d0eb43c | dmpkbench_admet_mpo_64 | ## Question
Which of the following four compounds is most likely to be cleared in a mice hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1ccc(N2C(=O)N(c3c(C)csc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
b. Cn1nccc1CNc1nc(N)nc2nc(-c3cc[nH]n3)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)F)C1=O` (or equivalently identifies that compound: `O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C1C(CC[S@@H+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1", "domain": "CYP2C9S", "source_id": 175} | 411cd0b6-f125-58d2-82b9-6551798cae68 | dmpkbench_admet_mpo_175 | ## Question
Which of the following four compounds is most likely to act as a substrate for CYP450 2C9 (EC50<=10uM) based on the public experimental data?
## Options
a. O=C1C(CC[S@@H+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
b. CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
c. COc1ccccc1OC[C@@H](O)CN1CCN... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C1C(CC[S@@H+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1` (or equivalently identifies that compound: `O=C1C(CC[S@@H+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1noc(Cc2cccc3c2CCC3c2ncc[nH]2)n1", "domain": "HMS", "source_id": 310} | 2a10ea23-5884-5137-a737-2597919f0ff6 | dmpkbench_admet_mpo_310 | ## Question
Which of the following four compounds is most likely to be cleared in a human microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
b. Cc1noc(Cc2cccc3c2CCC3c2ncc[nH]2)n1
c. CN(c1nc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1noc(Cc2cccc3c2CCC3c2ncc[nH]2)n1` (or equivalently identifies that compound: `Cc1noc(Cc2cccc3c2CCC3c2ncc[nH]2)n1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1cc(F)ccc1C1CC(N2CCN3C(=O)CCC3C2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1", "domain": "CLinvivo_dog", "source_id": 92} | e5b972aa-37c8-5cc3-9c02-05ff737f710c | dmpkbench_admet_mpo_92 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in dogs, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. Cc1cc(F)ccc1C1CC(N2CCN3C(=O)CCC3C2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
b. COc1ccccc1CCC1CCc2cc(C3CCC(N)(CO)C3)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1cc(F)ccc1C1CC(N2CCN3C(=O)CCC3C2)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1` (or equivalently identifies that compound: `Cc1cc(F)ccc1C1CC(N2CCN3C(=O)CCC3C2)CCN1C(=O)N(C)C(C)c1cc(... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCCCCCCCC1CCC(=O)O1", "domain": "NR-AR", "source_id": 377} | 71460b77-7669-5de5-aa28-29575bd14164 | dmpkbench_admet_mpo_377 | ## Question
Which of the following four compounds is most likely to interact with the androgen receptor (AR) nuclear receptor (<=10uM) based on the public experimental data?
## Options
a. CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
b. CO/N=C(\C(=O)N[C@@H]1C(=O)N2C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCCCCCCCC1CCC(=O)O1` (or equivalently identifies that compound: `CCCCCCCCC1CCC(=O)O1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O", "domain": "NR-AR-LBD", "source_id": 362} | 0e101776-befe-5567-8051-817dd951f557 | dmpkbench_admet_mpo_362 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor androgen receptor ligand-binding domain (AR LBD) (<=10uM) based on the public experimental data?
## Options
a. Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
b. CCCCCOC(=O)c1ccccc1C(=O)OCCCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O` (or equivalently identifies that compound: `CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "c1ccc([Bi](c2ccccc2)c2ccccc2)cc1", "domain": "NR-ER", "source_id": 417} | d894181f-c02c-5beb-99b5-7cdbd25eafdc | dmpkbench_admet_mpo_417 | ## Question
Which of the following four compounds is most likely to interact with the nuclear estrogen receptor (ER) (<=10uM) based on its molecular structure based on the public experimental data?
## Options
a. NC[C@H](O)c1ccc(O)c(O)c1
b. c1ccc([Bi](c2ccccc2)c2ccccc2)cc1
c. CCCCCCCCCCCCCCCCCCOCC(O)CO
d. CC(C)(C)C(=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `c1ccc([Bi](c2ccccc2)c2ccccc2)cc1` (or equivalently identifies that compound: `c1ccc([Bi](c2ccccc2)c2ccccc2)cc1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1", "domain": "PPBmouse", "source_id": 517} | 437922ab-bca7-5973-b4a3-d1e9bb89ce42 | dmpkbench_admet_mpo_517 | ## Question
Which of the following four compounds is most likely to show strong binding to mouse plasma proteins (%fb>=70%) based on the public experimental data?
## Options
a. COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
b. Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
c. Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1` (or equivalently identifies that compound: `Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2", "domain": "SR-MMP", "source_id": 599} | d9d10ad3-a6e9-557d-bda6-e26bc3032ede | dmpkbench_admet_mpo_599 | ## Question
Which of the following four compounds is most likely to interact with the Matrix Metalloproteinase (MMP) mediated stress response pathway (<=10uM) based on the public experimental data?
## Options
a. CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2
b. N[C@@H]1CONC1=O
c. C=C(C)CCC[C@H](C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2` (or equivalently identifies that compound: `CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2`). D... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O", "domain": "CytotoxHEK293", "source_id": 231} | 197e024e-7bb5-586c-b577-429cf3e8bfb6 | dmpkbench_admet_mpo_231 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity toward HEK293 cells (CC50<=10uM) based on the public experimental data?
## Options
a. NC(=O)c1nc([N+](=O)[O-])cn1Cc1cccc(OC(F)(F)F)c1
b. C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C/C=C(\\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O` (or equivalently identifies ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCOc1ccc2nc3cc(N)ccc3c(N)c2c1", "domain": "NR-Aromatase", "source_id": 394} | 69b964e8-39a1-5dac-8017-60ef232f83d0 | dmpkbench_admet_mpo_394 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor Aromatase (<=10uM) based on the public experimental data?
## Options
a. CCOC(=O)c1ccccc1C(=O)OCC
b. CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
c. CC/C=C\CCOC(=O)c1ccccc1O
d. CCOC(=O)COC(=O)c1ccccc1C(=O)OCC
Select the correct o... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCOc1ccc2nc3cc(N)ccc3c(N)c2c1` (or equivalently identifies that compound: `CCOc1ccc2nc3cc(N)ccc3c(N)c2c1`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CNS(=O)(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F", "domain": "CLhepa_monkey", "source_id": 79} | ce3b32f0-b7be-5c84-87da-c8019b1e907b | dmpkbench_admet_mpo_79 | ## Question
Which of the following four compounds is most likely to be cleared in a monkey hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CNS(=O)(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F
b. CNS(=O)(=O)Nc1ccnc(Cc2c(CN(C)C)c3ccc(OC(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CNS(=O)(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F` (or equivalently identifies that compound: `CNS(=O)(=O)Nc1cccc(Cc2c(CN(C)C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1F`). Different w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O", "domain": "OATP2b1i", "source_id": 454} | fa7bbd55-5b50-5132-aa82-a073c929dd04 | dmpkbench_admet_mpo_454 | ## Question
Which of the following four compounds is most likely to inhibit the OATP2b1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. COC(O)=C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
b. Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O
c. CC(C)(C)c1ccc(C(O)CCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O` (or equivalently identifies that compound: `Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C", "domain": "OATP2b1i", "source_id": 456} | 63b9e291-ffba-52ab-8c62-cd2c25e8938d | dmpkbench_admet_mpo_456 | ## Question
Which of the following four compounds is most likely to inhibit the OATP2b1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
b. Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C` (or equivalently identifies that compound: `CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C`). Different... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1", "domain": "CLinvivo_mice", "source_id": 111} | d3cf8937-4494-547f-a3e2-d7c5ddbbf591 | dmpkbench_admet_mpo_111 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in mice, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COCCOC1CCC(Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
b. Nc1n[nH]c(N2CCC(NS(=O)(=O)Cc3ccc(Br)cc3)CC2)n1
c. Fc1cccc(C2Cc3[nH... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1` (or equivalently identifies that compound: `Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1`). Different wording and additional compatible facts are a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCCC(NCCc4nnn[nH]4)C3)ccc12", "domain": "HMS", "source_id": 308} | dc1fcee0-2266-5f31-a7e3-f7dfb5b5c39b | dmpkbench_admet_mpo_308 | ## Question
Which of the following four compounds is most likely to be cleared in a human microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC
b. O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCCC(NCCc4nnn[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCCC(NCCc4nnn[nH]4)C3)ccc12` (or equivalently identifies that compound: `O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCCC(NCCc4nnn[nH]4)C3)cc... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2", "domain": "PPBrat", "source_id": 523} | fe0ee71a-1ebb-5c8d-8042-0819403e0c6a | dmpkbench_admet_mpo_523 | ## Question
Which of the following four compounds is most likely to show high rat plasma protein binding (%fb>=70%) based on the public experimental data?
## Options
a. CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CC(N3CCCC3)C2)c1O
b. C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
c. CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2` (or equivalently identifies that compound: `CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2`). Different wording and addit... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C", "domain": "CYP1A2I", "source_id": 150} | ab708829-326f-5aac-bbc8-6cd2452602fb | dmpkbench_admet_mpo_150 | ## Question
Which of the following four compounds is most likely to inhibit the cytochrome P450 1A2 (CYP1A2) enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C
b. O=C1CCCCCC1C1(O)C(=O)Nc2ccc(Br)cc21
c. COC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
d. C[N+]1([O-]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C` (or equivalently identifies that compound: `CCOc1cc(C)c(S(=O)(=O)Nc2ccc3c[nH]nc3c2)cc1C`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(=O)Oc1cccc(C(=O)NCCCCC(NC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)NC(CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(C)=O", "domain": "LD50mice", "source_id": 327} | b2bc0d24-7e29-5c76-b667-db8df0436190 | dmpkbench_admet_mpo_327 | ## Question
Which of the following four compounds is most likely to exhibit an LD50 ≥500 mg/kg in mice based on the public experimental data?
## Options
a. CC(=O)Oc1cccc(C(=O)NCCCCC(NC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)NC(CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(C)=O
b. O=c1c2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(=O)Oc1cccc(C(=O)NCCCCC(NC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)NC(CCC(=O)N(C)OC(=O)c2ccccc2)C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)c1OC(C)=O` (or equivalently identifies th... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O", "domain": "BBB", "source_id": 19} | 51ae74d9-bb1e-592c-9fd9-15b9c65b1d51 | dmpkbench_admet_mpo_19 | ## Question
Which of the following four compounds is most likely to cross the blood-brain barrier (BBB) (lgBBB>=-1) based on the public experimental data?
## Options
a. OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O
b. c1ccc(NC2=NCCN2)cc1
c. O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12
d. CC(C)CC1NC(=O)C(CCCN... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O` (or equivalently identifies that compound: `OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1", "domain": "CLhepa_monkey", "source_id": 77} | 19f5bf7f-d131-500a-9d62-14aa9e2b0b89 | dmpkbench_admet_mpo_77 | ## Question
Which of the following four compounds is most likely to be cleared in a monkey hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)C1COc2cc(C(F)(F)F)ccc21
b. Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1` (or equivalently identifies that compound: `Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1", "domain": "PBS74", "source_id": 489} | aa5a2cd7-5f5b-530b-b0de-06e23e046c7d | dmpkbench_admet_mpo_489 | ## Question
Which of the following four compounds is most likely to exhibit high aqueous solubility (≥10 μg/mL) in PBS (pH 7.4) based on their chemical structures and their public experimental data?
## Options
a. Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2[nH]ccc(=O)c12
b. S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1
c. O=C(Nc1ccno1)Nc1cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1` (or equivalently identifies that compound: `S=C(Nc1ccccc1)Nc1ccccc1-n1cccc1`). Different wording and additional compatible facts are allowed.",
"w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CN(C)CCCN1c2ccccc2CCc2ccccc21", "domain": "PPBhuman", "source_id": 509} | c49658a0-c8e4-51ce-b47d-d21507ea1777 | dmpkbench_admet_mpo_509 | ## Question
Which of the following four compounds is most likely to exhibit high human plasma protein binding (PPB) (%fb>=70%) based on the public experimental data?
## Options
a. CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)(F)F
b. CC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
c. O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CN(C)CCCN1c2ccccc2CCc2ccccc21` (or equivalently identifies that compound: `CN(C)CCCN1c2ccccc2CCc2ccccc21`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O", "domain": "SR-p53", "source_id": 606} | b39b4626-5c2e-5de8-8a61-59f69e951317 | dmpkbench_admet_mpo_606 | ## Question
Which of the following four compounds is most likely to interact with the p53-mediated stress response pathway (<=10uM) based on the public experimental data?
## Options
a. O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
b. COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
c. COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O` (or equivalently identifies that compound: `COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1", "domain": "Caco2", "source_id": 219} | 1de76db6-e1ac-5a6d-b3e1-a9e2c8b84e52 | dmpkbench_admet_mpo_219 | ## Question
Which of the following four compounds is most likely to exhibit high Caco2 cell permeability (Papp>=10x10-6cm/s) based on the public experimental data?
## Options
a. CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1C
b. Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1
c. CC(C)(F)[C@H](F)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1` (or equivalently identifies that compound: `Cc1ncc(C(=O)Nc2ccc(-c3cccc(S(=O)(=O)C4CC4)c3)cn2)cn1`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO", "domain": "reproductive", "source_id": 631} | f0baa034-dc7d-52c4-9f6b-1944df41f2f7 | dmpkbench_admet_mpo_631 | ## Question
Which of the following four compounds is most likely to exhibit reproductive toxicity based on the public experimental data?
## Options
a. CNc1ccc(C=Cc2ccc(OCCOCCOCCF)nc2)cc1
b. CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
c. CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
d. CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO` (or equivalently identifies that compound: `CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1", "domain": "CLhepa_rat", "source_id": 83} | 6b9ebc1e-32d2-59a8-b773-9a54f5b1a66f | dmpkbench_admet_mpo_83 | ## Question
Which of the following four compounds is most likely to be cleared in a rat hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1
b. Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)NC1CN(S(=O)(=O)c2ccccc2)CC1C(=O)NC1C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1` (or equivalently identifies that compound: `CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1`). Different wording and additional compatible facts are allowed... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1", "domain": "CLinvivo_rat", "source_id": 135} | d0c37727-74bd-5617-a6b2-6ed58a5ac544 | dmpkbench_admet_mpo_135 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in rats, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
b. CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1` (or equivalently identifies that compound: `CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)CC2COC2)C1`). Different wording and additional compatible... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C=C(CC(=O)OC1(c2ccc(C)c(Cl)c2)CCC1)C(=O)OCC(=O)O", "domain": "CLhepa_mice", "source_id": 67} | 59a6747c-81c8-5ac7-a859-8024a36d361d | dmpkbench_admet_mpo_67 | ## Question
Which of the following four compounds is most likely to be cleared in a mice hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. C=C(Cc1nc(-c2ccc(Oc3nccn3C)cc2)no1)C(=O)O
b. C=C(CC(=O)OC1(c2ccc(C(F)(F)C(F)(F)F)cc2)CCC1)C(=O)O
c. C=C(CC(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C=C(CC(=O)OC1(c2ccc(C)c(Cl)c2)CCC1)C(=O)OCC(=O)O` (or equivalently identifies that compound: `C=C(CC(=O)OC1(c2ccc(C)c(Cl)c2)CCC1)C(=O)OCC(=O)O`). Different wording and additional comp... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", "domain": "CYP2C9S", "source_id": 171} | f8488754-65f4-55cb-b8bd-a8ab5f9f33f5 | dmpkbench_admet_mpo_171 | ## Question
Which of the following four compounds is most likely to act as a substrate for CYP450 2C9 (EC50<=10uM) based on the public experimental data?
## Options
a. C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC` (or equivalently identifies that compound: `COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC1=CC(=O)CC(C)(C)C1", "domain": "nephrotox", "source_id": 628} | ac2f13dc-bb95-58ac-aa9f-528d5228526d | dmpkbench_admet_mpo_628 | ## Question
Which of the following four compounds is most likely to exhibit nephrotoxicity based on the public experimental data?
## Options
a. CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
b. Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
c. CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
d. CC1=CC(=O)CC(C)(C)C1
Select the correct option... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC1=CC(=O)CC(C)(C)C1` (or equivalently identifies that compound: `CC1=CC(=O)CC(C)(C)C1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2", "domain": "BCRPi", "source_id": 23} | 93720861-b448-5be0-909b-21949fe4e5dc | dmpkbench_admet_mpo_23 | ## Question
Which of the following four compounds is most likely to inhibit the breast cancer resistance protein (BCRP) transporter (IC50<=10uM) based on the public experimental data?
## Options
a. CCC(NC(=O)CCl)c1ccc(C)cc1
b. CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(O)nc(N)nc21
c. COc1ccc(COc2ccccc2CCc2ccccc2)cc1OC
d. COCCOC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2` (or equivalently identifies that compound: `COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "C=CC(=O)OCCOCCOCCOCCOC(=O)C=C", "domain": "SR-ATAD5", "source_id": 579} | 06c64300-5012-5d3e-88a8-15120f1bbfb9 | dmpkbench_admet_mpo_579 | ## Question
Which of the following four compounds is most likely to interact with the ATAD5-mediated stress response pathway (<=10uM) based on the public experimental data?
## Options
a. CC(C)(CCl)C(=O)Cl
b. ClCCl
c. CC(C)CCOC(=O)c1ccccc1
d. C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
Select the correct option and briefly explai... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `C=CC(=O)OCCOCCOCCOCCOC(=O)C=C` (or equivalently identifies that compound: `C=CC(=O)OCCOCCOCCOCCOC(=O)C=C`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Clc1cccc(Cl)c1NC1=NCCN1", "domain": "OCT1I", "source_id": 469} | d2281c51-1152-5f2f-b716-eb8dfbf6245c | dmpkbench_admet_mpo_469 | ## Question
Which of the following four compounds is most likely to inhibit the organic cation transporter 1 (OCT1) (IC50<=10uM) based on the public experimental data?
## Options
a. Clc1cccc(Cl)c1NC1=NCCN1
b. CN1CCN2c3ccccc3Cc3ccccc3C2C1
c. CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
d. O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Clc1cccc(Cl)c1NC1=NCCN1` (or equivalently identifies that compound: `Clc1cccc(Cl)c1NC1=NCCN1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1", "domain": "NR-AhR", "source_id": 382} | 35d57710-a83a-50af-989c-d8939d9a2d6f | dmpkbench_admet_mpo_382 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor AhR (aryl hydrocarbon receptor) (<=10uM) based on the public experimental data?
## Options
a. COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
b. C=CC(C)(O)CC/C=C(/C)CCC=C(C)C
c. COP(=O)(OC)O/C(C)=C/C(=O)N(C)C
d. CCOC(=O)C(C)Oc1ccc(Oc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1` (or equivalently identifies that compound: `CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1cc2c(=O)n(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5", "domain": "BCRPi", "source_id": 27} | 6856df1e-331f-522c-bb77-5cbe89778695 | dmpkbench_admet_mpo_27 | ## Question
Which of the following four compounds is most likely to inhibit the breast cancer resistance protein (BCRP) transporter (IC50<=10uM) based on the public experimental data?
## Options
a. COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
b. CCOc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4cccs4)C3C2=O)cc1
c. CCCCN1C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1cc2c(=O)n(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5` (or equivalently identifies that compound: `COc1cc2c(=O)n(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5`). Different wording and addit... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1", "domain": "CLinvivo_monkey", "source_id": 129} | 68943c13-d40c-5cb1-8e90-d225e5508e25 | dmpkbench_admet_mpo_129 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in monkeys, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
b. O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1` (or equivalently identifies that compound: `CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1`). Different wording and additional compatible facts are a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12", "domain": "PPBmouse", "source_id": 511} | 324da490-774d-5cbb-b4f3-6a12d1eba7d2 | dmpkbench_admet_mpo_511 | ## Question
Which of the following four compounds is most likely to show strong binding to mouse plasma proteins (%fb>=70%) based on the public experimental data?
## Options
a. Cc1ccn2c(C(=O)NCc3ccc(Oc4ccc(Cl)cc4)cc3)c(C)nc2c1
b. O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
c. Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12` (or equivalently identifies that compound: `CC(CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCCC5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3F)cc2)[nH]1)C(C)C", "domain": "CytotoxHuh7", "source_id": 259} | 1b3f56c6-d113-54e8-af28-8e9b90113238 | dmpkbench_admet_mpo_259 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxic effects on Huh7 liver cancer cells (CC50<=10uM) based on the public experimental data?
## Options
a. COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCCC5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3F)cc2)[nH]1)C(C)C
b. CC(C)(C)C#Cc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCCC5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3F)cc2)[nH]1)C(C)C` (or equivalently identifies that compound: `COC(=O)N[C@H](C(=O)N1CCC... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1", "domain": "DILT", "source_id": 287} | 64896e88-6134-5822-b378-b5877fe86ae2 | dmpkbench_admet_mpo_287 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced liver toxicity based on the public experimental data?
## Options
a. COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
b. CCC(N)Cc1c[nH]c2ccccc12
c. C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
d. Oc1ccc(CCCCNC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1` (or equivalently identifies that compound: `COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1", "domain": "LD50mice", "source_id": 322} | 0e5886e6-b534-556f-8527-a890bedbf950 | dmpkbench_admet_mpo_322 | ## Question
Which of the following four compounds is most likely to exhibit an LD50 ≥500 mg/kg in mice based on the public experimental data?
## Options
a. CCOC(=O)COc1ccc(NC(=O)COc2ccc(C=C3SC(=O)NC3=O)cc2)cc1
b. [O]c1ccc(C(=N[N]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([O])cc2)cc1
c. O=C(O)c1cn(C2CC2)c2c(OC(F)F)c(N3... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1` (or equivalently identifies that compound: `CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O", "domain": "SR-ATAD5", "source_id": 580} | e366553f-7cc1-56b2-8795-be3a41c8937b | dmpkbench_admet_mpo_580 | ## Question
Which of the following four compounds is most likely to interact with the ATAD5-mediated stress response pathway (<=10uM) based on the public experimental data?
## Options
a. C=C(C)C(=O)OCCOCCOC(=O)C(=C)C
b. NC(=O)Nc1nc2ccccc2[nH]1
c. Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
d. CCC(C)(C)C1CCC(OC)CC1
Selec... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O` (or equivalently identifies that compound: `Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2", "domain": "CLinvivo_human", "source_id": 108} | 5ec848c0-b155-516e-b02b-5fea19d3e806 | dmpkbench_admet_mpo_108 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in humans, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
b. CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
c. CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2` (or equivalently identifies that compound: `CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2", "domain": "CYP1A2I", "source_id": 145} | 577acd46-589f-5ba1-a465-ce611dfad9e3 | dmpkbench_admet_mpo_145 | ## Question
Which of the following four compounds is most likely to inhibit the cytochrome P450 1A2 (CYP1A2) enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2
b. Cc1cc(C)c(-c2cc([C@H](C)O/N=C\[C@@H](C)[C@H](OCc3ccccc3)C(C)C)on2)c(C)c1
c. CCOC(=O)c1c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2` (or equivalently identifies that compound: `CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(F)c1)C2`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc(CN2CCC(N3CCC(c4ccc(OP(=O)(O)O)cc4)C(F)C3)C2=O)cc1", "domain": "CLinvivo_rat", "source_id": 140} | da29d61d-036c-5a12-b410-4eed29e14df4 | dmpkbench_admet_mpo_140 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in rats, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
b. CNC(=O)c1ccc(-c2ccc(C(C)(F)CNS(=O)(=O)C(C)C)cc2)cc1
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc(CN2CCC(N3CCC(c4ccc(OP(=O)(O)O)cc4)C(F)C3)C2=O)cc1` (or equivalently identifies that compound: `Cc1ccc(CN2CCC(N3CCC(c4ccc(OP(=O)(O)O)cc4)C(F)C3)C2=O)cc1`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C", "domain": "NR-AR-LBD", "source_id": 361} | 16423dea-60f8-519a-992a-f423254c10df | dmpkbench_admet_mpo_361 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor androgen receptor ligand-binding domain (AR LBD) (<=10uM) based on the public experimental data?
## Options
a. C=CCSSCCC
b. c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
c. CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C` (or equivalently identifies that compound: `CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "OC(CN1CCCCC1)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1", "domain": "PLD", "source_id": 497} | 24cfc916-c388-595d-b7b6-f1d2eaa2a341 | dmpkbench_admet_mpo_497 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
b. CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
c. OC(CN1CCCCC1)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1
d. CC(C)[N+](C)(CCC(C(N)=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `OC(CN1CCCCC1)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1` (or equivalently identifies that compound: `OC(CN1CCCCC1)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1`). Different wording and additional compatible... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O", "domain": "CLhepa_human", "source_id": 55} | 3f26a1db-7ce6-59aa-903d-0d561f49441f | dmpkbench_admet_mpo_55 | ## Question
Which of the following four compounds is most likely to be cleared in a human hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
b. C=C(CC(=O)OC1(c2cc(Cl)ccc2Cl)CCC1)C(=O)OCC(=O)O
c. CC(C)c1c(C(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O` (or equivalently identifies that compound: `CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC(C)NCC(O)COc1cccc2ccccc12", "domain": "CLhepa_human", "source_id": 60} | 18f4ff69-d6c3-5215-a3df-f32ec75e6a10 | dmpkbench_admet_mpo_60 | ## Question
Which of the following four compounds is most likely to be cleared in a human hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CC1(Oc2ccc3[nH]nc(-c4cc(N5CCOCC5)ncn4)c3c2)CC1
b. CC(C)NCC(O)COc1cccc2ccccc12
c. CCNC(=NS(=O)(=O)c1c(C)nn(C)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC(C)NCC(O)COc1cccc2ccccc12` (or equivalently identifies that compound: `CC(C)NCC(O)COc1cccc2ccccc12`). Different wording and additional compatible facts are allowed.",
"weight": ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1", "domain": "HMS", "source_id": 304} | f0489f76-1760-5c30-b9b2-41446c551de8 | dmpkbench_admet_mpo_304 | ## Question
Which of the following four compounds is most likely to be cleared in a human microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccn2C)=NC1c1ccc(F)cc1Cl
b. c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
c. CC(Nc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1` (or equivalently identifies that compound: `c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1", "domain": "CLhepa_mice", "source_id": 69} | b239a2f1-9acf-53e9-b9dc-36117bb02bae | dmpkbench_admet_mpo_69 | ## Question
Which of the following four compounds is most likely to be cleared in a mice hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
b. CC(C)(c1ccc(OCc2ccnc(C#N)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1` (or equivalently identifies that compound: `C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1`). Dif... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "c1cncc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c1", "domain": "CLhepa_human", "source_id": 54} | a712ea6f-ba7b-5e0e-95cb-cf26eb988ae5 | dmpkbench_admet_mpo_54 | ## Question
Which of the following four compounds is most likely to be cleared in a human hepatocyte assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
b. COc1ccc2c(c1)CCn1c-2cc(OCC2COc3cccnc3O2)nc1=O
c. c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `c1cncc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c1` (or equivalently identifies that compound: `c1cncc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c1`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1", "domain": "HOB", "source_id": 316} | fd4704fe-ea41-5f87-8cc6-7928ab1da464 | dmpkbench_admet_mpo_316 | ## Question
Which of the following four compounds is most likely to have high human oral bioavailability (%F>=80%) based on the public experimental data?
## Options
a. Clc1ccc2nsnc2c1NC1=NCCN1
b. COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
c. Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
d. CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1` (or equivalently identifies that compound: `Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C", "domain": "OATP2b1i", "source_id": 452} | 2e1be4ec-57b0-55fa-93b1-d883fe1425b0 | dmpkbench_admet_mpo_452 | ## Question
Which of the following four compounds is most likely to inhibit the OATP2b1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
b. CC(=O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
c. COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
d. CC(CCC(=O)NCCS(=O)(=O)O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C` (or equivalently identifies that compound: `CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "NC(CCS)C(=O)O", "domain": "HOB", "source_id": 312} | 8e73efaf-ab8a-586e-b7d1-903bd079fad2 | dmpkbench_admet_mpo_312 | ## Question
Which of the following four compounds is most likely to have high human oral bioavailability (%F>=80%) based on the public experimental data?
## Options
a. O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
b. CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
c. NC(CCS)C(=O)O
d. CC(=O)OC1(C(C)=O)CCC2C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `NC(CCS)C(=O)O` (or equivalently identifies that compound: `NC(CCS)C(=O)O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1", "domain": "OCT2I", "source_id": 479} | 345b72a1-1705-5571-8e6c-8a197b5ce36e | dmpkbench_admet_mpo_479 | ## Question
Which of the following four chemical structures is most likely to inhibit organic cation transporter 2 (OCT2) (IC50<=10uM) based on the public experimental data?
## Options
a. NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
b. COc1ccc(C(=O)c2ccccc2)c(O)c1
c. N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
d. N=C(NCCCCCCNC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1` (or equivalently identifies that compound: `N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O", "domain": "CYP2C19I", "source_id": 155} | fd845c90-0147-5849-811e-a9c278dc9412 | dmpkbench_admet_mpo_155 | ## Question
Which of the following four compounds is most likely to inhibit the CYP450 2C19 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O
b. COCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O` (or equivalently identifies that compound: `CCN1C(=O)[C@H]2[C@H]3[C@... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCCCCC[C@@H](CCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O", "domain": "CytotoxVero", "source_id": 279} | 43697a4a-3ece-59e0-be4b-a83c709ac6da | dmpkbench_admet_mpo_279 | ## Question
Which of the following four compounds is most likely to exhibit Vero cytotoxicity (CC50<=10uM) based on the public experimental data?
## Options
a. CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1
b. OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCC1CCCO1
c. COc1ccccc1C1CC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCCCCC[C@@H](CCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O` (or eq... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC", "domain": "OCT1I", "source_id": 463} | 31a3864c-1123-5c2a-acdd-b5f86a7e2ef8 | dmpkbench_admet_mpo_463 | ## Question
Which of the following four compounds is most likely to inhibit the organic cation transporter 1 (OCT1) (IC50<=10uM) based on the public experimental data?
## Options
a. CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO
b. CN1CC(=O)N=C1N
c. COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
d. O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC` (or equivalently identifies that compound: `COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2", "domain": "MATE1i", "source_id": 346} | b6dfe891-97c4-5bb7-b5e7-8f4c6155f135 | dmpkbench_admet_mpo_346 | ## Question
Which of the following four compounds is most likely to inhibit the MATE1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
b. CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
c. C#CC1(O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2` (or equivalently identifies that compound: `CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc(Br)ccc1O", "domain": "CYP1A2I", "source_id": 146} | e3dfcaca-ecf8-5bf8-b907-47b538cb3c2a | dmpkbench_admet_mpo_146 | ## Question
Which of the following four compounds is most likely to inhibit the cytochrome P450 1A2 (CYP1A2) enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. O=c1c[n+](CCCC[n+]2cc(=O)o[nH]2)[nH]o1
b. COC(=O)NC/C=C\c1nc(CC/C=C\C(=O)O[C@H]2C[C@H]3CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]4CC[C@H](C)[C@H... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc(Br)ccc1O` (or equivalently identifies that compound: `O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cc(Br)ccc1O`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", "domain": "CYP2D6I", "source_id": 190} | b947af62-6a6d-50c9-801e-43abe0161c59 | dmpkbench_admet_mpo_190 | ## Question
Which of the following four compounds is most likely to inhibit the CYP450 2D6 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. COc1ccc(N2CCN(C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3)CC2)cc1
b. CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
c. COc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
d. CC(=O)NCc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1` (or equivalently identifies that compound: `CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(... | 28953ed7-4f09-5cef-89a1-090c600874f2 | dmpkbench_admet_mpo_126 | ## Question
Which of the following four compounds is most likely to be cleared in vivo in monkeys, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1ccc(C(CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1
b. CC(C)C1NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCCSCC(C(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=... |
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