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": "a", "answer_smiles": "O=C(CS)Nc1ccccc1", "domain": "NR-ER", "source_id": 412} | f3c4e728-f682-5c6a-9fe9-9be31dfe41f1 | dmpkbench_admet_mpo_412 | ## 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. O=C(CS)Nc1ccccc1
b. Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O
c. NC(=O)NC1NC(=O)NC1=O
d. N[Pt](N)(Cl)Cl
Select... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(CS)Nc1ccccc1` (or equivalently identifies that compound: `O=C(CS)Nc1ccccc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=C(Nc1ccc(CC2CCC(C(O)c3cccnc3)N2)cc1)C1CCc2scnc21", "domain": "CLinvivo_dog", "source_id": 97} | fca94e9a-f7b9-51f6-9dd2-de81aac00e73 | dmpkbench_admet_mpo_97 | ## 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. Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
b. CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=C(Nc1ccc(CC2CCC(C(O)c3cccnc3)N2)cc1)C1CCc2scnc21` (or equivalently identifies that compound: `O=C(Nc1ccc(CC2CCC(C(O)c3cccnc3)N2)cc1)C1CCc2scnc21`). Different wording and additional ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1", "domain": "PPBhuman", "source_id": 502} | 895502e2-115b-50e8-b44c-68c52a1cad64 | dmpkbench_admet_mpo_502 | ## 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. Nc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cn2)c1
b. Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
c. CCC(C(=O)NC(C=CC(=O)OC1CCC1)CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1` (or equivalently identifies that compound: `Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1`). Different wording and additional compat... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOC(=O)C(C)(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Br)C1O)Oc1ccccc1", "domain": "CLhepa_dog", "source_id": 43} | 09eec841-42e3-5c1f-8076-13cf522a3793 | dmpkbench_admet_mpo_43 | ## 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. NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1
b. COc1nnc2ccc(N3CCC(c4ccc(OCCN5C(C)CN(C(C)=O)CC5C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOC(=O)C(C)(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Br)C1O)Oc1ccccc1` (or equivalently identifies that compound: `CCOC(=O)C(C)(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Br)C1O)Oc1ccccc1`... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12", "domain": "hERG", "source_id": 611} | 39929120-e0dd-5f91-8f0d-0d3b1d171692 | dmpkbench_admet_mpo_611 | ## Question
Which of the following four compounds is most likely to exhibit hERG inhibition (IC50<=10uM) based on the public experimental data?
## Options
a. CNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12
b. CC(C)(C)NC(=O)CN1CC2CN(CC(=O)NCc3ccc(C#N)cc3)CC(C1)O2
c. O=C1OC2(CCC(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1cccnc1F
... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12` (or equivalently identifies that compound: `CNCCc1cn(S(=O)(=O)c2cccc3c2CCO3)c2cccnc12`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cc(O)c(Cl)c(C)c1Cl", "domain": "SR-MMP", "source_id": 593} | 6c415298-923b-5d82-8a8a-04e7f819c55e | dmpkbench_admet_mpo_593 | ## 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. O=c1nn[nH]c2ccccc12
b. Cc1cc(O)c(Cl)c(C)c1Cl
c. O=C1c2ccccc2CN2C(=O)c3ccccc3CN12
d. CN(C)c1ccc(O)c2c1C[C@... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cc(O)c(Cl)c(C)c1Cl` (or equivalently identifies that compound: `Cc1cc(O)c(Cl)c(C)c1Cl`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1", "domain": "PgpI", "source_id": 536} | 2a3cf943-b043-5a21-9fda-36e045f41e5a | dmpkbench_admet_mpo_536 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of P-glycoprotein (P-gp) (IC50<=10uM) based on the public experimental data?
## Options
a. CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1
b. CN1CCC23c4ccccc4NC1C21CCN(C)C3Nc2ccccc21
c. Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1` (or equivalently identifies that compound: `Cc1ccc(-c2n[nH]c3c2C(c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1", "domain": "CLinvivo_mice", "source_id": 117} | 711d4515-5e35-5946-9658-7f3bb537e717 | dmpkbench_admet_mpo_117 | ## 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. CS(=O)(=O)c1ccc2c(c1)CCN2c1ncnc2c(C3CCN(c4ncc(Cl)cn4)CC3)coc12
b. CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
c. CS(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1` (or equivalently identifies that compound: `CC1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1`). Different wording and additional compatible... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1", "domain": "RMS", "source_id": 551} | d6f2b4ef-9df0-55d5-84e3-50f646b6a456 | dmpkbench_admet_mpo_551 | ## Question
Which of the following four compounds is most likely to be cleared in a rat microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1
b. CC(=O)NC(CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1` (or equivalently identifies that compound: `COc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1", "domain": "NR-PPARg", "source_id": 424} | 993aaebf-52e7-5f60-80d6-4121b85c3509 | dmpkbench_admet_mpo_424 | ## 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. C=CC(=C)CCC=C(C)C
b. CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
c. CCCCCCC/C=C/C=O
d. CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
Select ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1` (or equivalently identifies that compound: `CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1", "domain": "CYP2D6I", "source_id": 181} | 21c3f6e6-6e63-5aef-ba71-0886ac9fd21b | dmpkbench_admet_mpo_181 | ## 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. CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12
b. COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
c. c1nc(NCCc2cnc[nH]2)c2[nH]cnc2n1
d. CC(C)(C)NS(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1` (or equivalently identifies that compound: `CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1", "domain": "BCRPi", "source_id": 22} | 144e9dcb-3ad0-596a-b430-dd10a0742ad7 | dmpkbench_admet_mpo_22 | ## 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. CN(C)CCC=C1c2ccccc2CCc2ccccc21
b. CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
c. O=C(NN=C1CCCc2c1[nH]c1c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1` (or equivalently identifies that compound: `CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1", "domain": "hERG", "source_id": 614} | 0070b027-ba12-5ad8-926b-11c3e93f5600 | dmpkbench_admet_mpo_614 | ## Question
Which of the following four compounds is most likely to exhibit hERG inhibition (IC50<=10uM) based on the public experimental data?
## Options
a. CC1(C)CC(NC(=O)c2n[nH]c3c2CCC3)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
b. Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
c. Cc1ccc(N2CCN(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1` (or equivalently identifies that compound: `Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1`). Diffe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21", "domain": "PPBrat", "source_id": 529} | 50c83fac-2b72-56dd-97bb-0978c5c50993 | dmpkbench_admet_mpo_529 | ## 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. CN1CCOCC1C(=O)N1CCC(O)(c2ccccc2)C2CCCCC21
b. CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21
c. Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21` (or equivalently identifies that compound: `CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=c1[nH]cnc2c1ncn2C1CCC(CO)O1", "domain": "CLinvivo_human", "source_id": 102} | cc3ed3a5-8d3b-5299-b737-4e0cab59350a | dmpkbench_admet_mpo_102 | ## 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=CC1CC1(NC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)C(Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=c1[nH]cnc2c1ncn2C1CCC(CO)O1` (or equivalently identifies that compound: `O=c1[nH]cnc2c1ncn2C1CCC(CO)O1`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21", "domain": "nephrotox", "source_id": 627} | b0f755bb-bb1c-5df8-ab5e-bbdba00f95e3 | dmpkbench_admet_mpo_627 | ## Question
Which of the following four compounds is most likely to exhibit nephrotoxicity based on the public experimental data?
## Options
a. Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
b. CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C
c. COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
d. NC(N)=NC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21` (or equivalently identifies that compound: `COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1", "domain": "teratogenicity", "source_id": 646} | 43bdd707-2bd7-54e0-9704-d8c30d125b61 | dmpkbench_admet_mpo_646 | ## Question
Which of the following four compounds is most likely to exhibit teratogenicity based on the public experimental data?
## Options
a. CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
b. CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
c. O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
d. COc1ccc2c(c1)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1` (or equivalently identifies that compound: `CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Nc1ccc(Oc2ccc(Cl)cc2)cc1", "domain": "NR-Aromatase", "source_id": 392} | e10fa033-3b07-51f9-8f4a-cec023b0eb36 | dmpkbench_admet_mpo_392 | ## 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. CCCCCCCCCCl
b. CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
c. c1ccc(C[n+]2cccc3ccccc32)cc1
d. Nc1ccc(Oc2ccc(Cl)cc2)cc1
Select the correct op... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Nc1ccc(Oc2ccc(Cl)cc2)cc1` (or equivalently identifies that compound: `Nc1ccc(Oc2ccc(Cl)cc2)cc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C", "domain": "CLhepa_rat", "source_id": 87} | 719cd8c2-3955-5192-b508-f68dd12c5226 | dmpkbench_admet_mpo_87 | ## 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. CC1(c2ccc(C#N)cc2F)Oc2cccc(C3CCN(Cc4nc5ccc(-c6nnn[nH]6)cc5n4CC4CCO4)CC3)c2O1
b. O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C` (or equivalently identifies that compound: `CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(OC(=O)C(F)CCN(C)C)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C", "domain": "LD50mice", "source_id": 328} | 6c459d7c-88c4-5bae-a985-f5f39bec3ac5 | dmpkbench_admet_mpo_328 | ## 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)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(OC(=O)C(F)CCN(C)C)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
b. CN(C)C(=O)NC1CCC(CCN2CCN(c3cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(OC(=O)C(F)CCN(C)C)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C` (or equivalently identifies that compound: `CC(=O)OC1... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Cc1cc(=O)oc2cc(O)cc(O)c12", "domain": "SR-MMP", "source_id": 595} | a2c00921-9e99-543e-81c3-25926362b5dd | dmpkbench_admet_mpo_595 | ## 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. NC(=O)c1ccccc1O
b. C[N+](C)(C)CC(O)CC(=O)O
c. CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21
d. Cc1cc(=O)oc2cc(O)cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Cc1cc(=O)oc2cc(O)cc(O)c12` (or equivalently identifies that compound: `Cc1cc(=O)oc2cc(O)cc(O)c12`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cc(=O)oc2cc(O)ccc12", "domain": "DILT", "source_id": 286} | b9709004-f7e5-5c04-8a5d-bf194c42af06 | dmpkbench_admet_mpo_286 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced liver toxicity based on the public experimental data?
## Options
a. CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
b. Cc1cc(=O)oc2cc(O)ccc12
c. C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
d. CNC(=O)c1cnn(-c2nc(N)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cc(=O)oc2cc(O)ccc12` (or equivalently identifies that compound: `Cc1cc(=O)oc2cc(O)ccc12`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3ccccc3c2s1", "domain": "CytotoxHepG2", "source_id": 242} | faaa00e8-32c3-50d4-92f0-51340e339b15 | dmpkbench_admet_mpo_242 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity against HepG2 cells (CC50<=10uM) based on the public experimental data?
## Options
a. Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3ccccc3c2s1
b. CC[C@@H](C)CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O
c.... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3ccccc3c2s1` (or equivalently identifies that compound: `Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3ccccc3c2s1`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=C(C(=O)N(NC(=O)OC)C(C)C)CCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C", "domain": "CytotoxHuh7", "source_id": 254} | 82112597-64e8-5ea0-9c32-0066228506fd | dmpkbench_admet_mpo_254 | ## 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. O=c1ccn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1
b. COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=C(C(=O)N(NC(=O)OC)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5=C(C(=O)N(NC(=O)OC)C(C)C)CCCC5)[nH]4)cc3)cc2)[nH]1)C(C)C` (or equivalently identifies that compound: `COC(=O)N[C@H](C(=O)N1C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCN(CC)CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1", "domain": "PgpI", "source_id": 540} | bf15a93e-65e2-55bd-94b5-035ca3b157ba | dmpkbench_admet_mpo_540 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of P-glycoprotein (P-gp) (IC50<=10uM) based on the public experimental data?
## Options
a. CCN(CC)CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
b. OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
c. Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCN(CC)CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1` (or equivalently identifies that compound: `CCN(CC)CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1", "domain": "CLhepa_monkey", "source_id": 75} | 3a4eb956-1b05-548b-b04f-7890f7f8f8f7 | dmpkbench_admet_mpo_75 | ## 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(CN3CCNCC3)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1Cl
b. CCS(=O)(=O)N1CC(Oc2cncc(N3C(=O)c4c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1` (or equivalently identifies that compound: `NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "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)CN(C)C(C)C(O)C1(C)O", "domain": "CLinvivo_human", "source_id": 101} | f0d638d7-c338-502f-b6ce-ed7956cf44d6 | dmpkbench_admet_mpo_101 | ## 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. CC1C(=O)OC2CC34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C21O
b. OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
c. NC(=S)NN=Cc1ncc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) 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)CN(C)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": "b", "answer_smiles": "C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1", "domain": "CYP2C19I", "source_id": 151} | ab76ec95-4f04-5376-b4f4-7c3e0cbd6a3c | dmpkbench_admet_mpo_151 | ## 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. Cc1cccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1C
b. C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
c. O=C(Nc1cccc(F)c1)N1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1` (or equivalently identifies that compound: `C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1", "domain": "NR-ER", "source_id": 413} | 09721ebf-20ca-5950-a7ef-7a2fdc9d6a95 | dmpkbench_admet_mpo_413 | ## 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. FC(F)(F)c1ccccc1
b. O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
c. O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1` (or equivalently identifies that compound: `O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O", "domain": "SR-HSE", "source_id": 581} | 99e104f7-6d16-56d7-97ab-adf73ebc20a3 | dmpkbench_admet_mpo_581 | ## 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. C=CC(=O)NC(C)C
b. O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O
c. O=C(O)C1C2CCC(O2)C1C(=O)O
d. CC/C=C\C/C=C\C/C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O` (or equivalently identifies that compound: `CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1", "domain": "HIA", "source_id": 294} | 14fa8cf5-7613-5868-bb09-61172855777b | dmpkbench_admet_mpo_294 | ## Question
Which of the following four compounds is most likely to be well absorbed in the human intestine (%FA>=30%) based on the public experimental data?
## Options
a. C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
b. CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
c. CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1` (or equivalently identifies that compound: `CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "c1cncc(-c2nccc(NCc3cccs3)n2)c1", "domain": "CYP2D6I", "source_id": 184} | a3638076-96b0-51a6-9d5d-3efb036805bf | dmpkbench_admet_mpo_184 | ## 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. COC(=O)C1C(c2ccccc2)C2C(=O)c3c(OC)cc(OC)cc3O[C@@]12c1ccc(OC)cc1
b. Fc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
c. COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
d. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `c1cncc(-c2nccc(NCc3cccs3)n2)c1` (or equivalently identifies that compound: `c1cncc(-c2nccc(NCc3cccs3)n2)c1`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1", "domain": "CYP1A2I", "source_id": 141} | fc165529-8527-59c9-ac21-50511afd2183 | dmpkbench_admet_mpo_141 | ## 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. CCCCOc1ccc(/C=C/C(=O)NCCc2nc3ccccc3[nH]2)cc1
b. Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1
c. Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
d.... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1` (or equivalently identifies that compound: `Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCC1(F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5C)c4cn3)n2)CCC1O", "domain": "CLhepa_monkey", "source_id": 78} | 6923ddd4-d5b3-55ee-be82-0f920f236077 | dmpkbench_admet_mpo_78 | ## 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. CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
b. CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCC1(F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5C)c4cn3)n2)CCC1O` (or equivalently identifies that compound: `CCC1(F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5C)c4cn3)n2)CC... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O", "domain": "SR-p53", "source_id": 608} | d12aff06-f211-5fb3-abfc-a4e3e13fee04 | dmpkbench_admet_mpo_608 | ## 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. CC(C)=CCOC(=O)c1ccccc1
b. O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O
c. CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O` (or equivalently identifies that compound: `O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1", "domain": "LD50mice", "source_id": 330} | 8e0e636d-7b14-50b8-a71a-75a9d6635e7a | dmpkbench_admet_mpo_330 | ## 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. CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc4sccc34)CC2)CC1
b. O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
c. COc1ccc(CN=Cc2ccccc2OP2(Oc3ccccc3C=NCc3ccc(OC)cc3)=NP3(=NP4(=N2)Oc2ccccc2-c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1` (or equivalently identifies that compound: `O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CO[C@H]1C2=CO[C@@]3(O)[C@H](O)CO[C@H]4O[C@@H]([C@@H]2[C@]43O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2[C@H]1O", "domain": "CytotoxVero", "source_id": 280} | f6033583-b0a9-5c47-a089-8d972bee9d34 | dmpkbench_admet_mpo_280 | ## Question
Which of the following four compounds is most likely to exhibit Vero cytotoxicity (CC50<=10uM) based on the public experimental data?
## Options
a. COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1
b. CO[C@H]1C2=CO[C@@]3(O)[C@H](O)CO[C@H]4O[C@@H]([C@@H]2[C@]43O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2[C@H]1O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CO[C@H]1C2=CO[C@@]3(O)[C@H](O)CO[C@H]4O[C@@H]([C@@H]2[C@]43O)[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2[C@H]1O` (or equivalently identifies that compound: `CO[C@H]1C2=CO[C@@]3(O)[C@H](O)C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1", "domain": "CYP2D6S", "source_id": 191} | d5e0a114-fc4e-576e-a903-b7ca5f99ec21 | dmpkbench_admet_mpo_191 | ## Question
Which of the following four compounds is most likely to be a substrate of the CYP450 2D6 enzyme (EC50<=10uM) based on the public experimental data?
## Options
a. O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
b. Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
c. C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1` (or equivalently identifies that compound: `C1CCN2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32", "domain": "NR-Aromatase", "source_id": 398} | 3be55e67-c752-5c97-9382-994f512282f5 | dmpkbench_admet_mpo_398 | ## 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. O=P(O)(OCc1ccccc1)OCc1ccccc1
b. CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
c. CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1
d. CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32` (or equivalently identifies that compound: `CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32`). Different wording and additional compat... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Clc1ccc2c(c1)CC1(Cc3nnc(C4CCC(Oc5ccccn5)CC4)n3-2)OCCO1", "domain": "CLhepa_monkey", "source_id": 76} | 7552a8bb-e385-57df-af87-7e4d231b1b42 | dmpkbench_admet_mpo_76 | ## 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. COc1cc(-c2ccc3c(n2)C(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC
b. CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCCOC1
c. COC(=O)Nc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Clc1ccc2c(c1)CC1(Cc3nnc(C4CCC(Oc5ccccn5)CC4)n3-2)OCCO1` (or equivalently identifies that compound: `Clc1ccc2c(c1)CC1(Cc3nnc(C4CCC(Oc5ccccn5)CC4)n3-2)OCCO1`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "N#CC(C#N)=Cc1ccc(O)c(O)c1", "domain": "SR-MMP", "source_id": 591} | e64a2a27-8d1f-5892-8402-8a15d884c068 | dmpkbench_admet_mpo_591 | ## 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. CCC(Cl)[N+](=O)[O-]
b. N#CC(C#N)=Cc1ccc(O)c(O)c1
c. CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
d. CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `N#CC(C#N)=Cc1ccc(O)c(O)c1` (or equivalently identifies that compound: `N#CC(C#N)=Cc1ccc(O)c(O)c1`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC(F)(F)C3)cc12", "domain": "CLhepa_rat", "source_id": 84} | 81ea140f-4fb3-53f0-ba67-6579278bb1e4 | dmpkbench_admet_mpo_84 | ## 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. N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC(F)(F)C3)cc12
b. CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC(F)(F)C3)cc12` (or equivalently identifies that compound: `N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC(F)(F)C3)cc12`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl", "domain": "NR-Aromatase", "source_id": 397} | 39e6b1aa-045d-5996-8bdf-b9689f65adde | dmpkbench_admet_mpo_397 | ## 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. Nc1ccc2cc(S(=O)(=O)O)ccc2c1
b. CC(C)(C)c1ccc(N)cc1
c. C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
d. CN(C)CCc1c[nH]c2ccccc12
Select the correct option and... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl` (or equivalently identifies that compound: `C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC1(CO)CN(c2ccccc2)NC1=O", "domain": "DILT", "source_id": 283} | 8f406f75-3cbf-5981-803f-f2b689d09d3a | dmpkbench_admet_mpo_283 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced liver toxicity based on the public experimental data?
## Options
a. CCCOC(=O)Cn1cc(I)c(=O)c(I)c1
b. CC1(CO)CN(c2ccccc2)NC1=O
c. C=Cc1ccccc1S(=O)(=O)O
d. COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC1(CO)CN(c2ccccc2)NC1=O` (or equivalently identifies that compound: `CC1(CO)CN(c2ccccc2)NC1=O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O", "domain": "CLinvivo_monkey", "source_id": 130} | a255fd63-1da8-50e3-9267-89122860cc69 | dmpkbench_admet_mpo_130 | ## 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. CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
b. O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
c. COc1ccc(C(NC(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O` (or equivalently identifies that compound: `CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O`). Different wording and additional compatible facts are... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC", "domain": "MATE1i", "source_id": 348} | f0fa2ae7-166f-55a4-96da-34b77748481a | dmpkbench_admet_mpo_348 | ## 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. OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
b. CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1
c. COc1cc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC` (or equivalently identifies that compound: `COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC`). Different wording and additiona... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1", "domain": "SR-p53", "source_id": 607} | 38fa515d-a92a-5320-ab57-bfb012f4fe59 | dmpkbench_admet_mpo_607 | ## 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. CCC1CO1
b. COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
c. O=C(CC(=O)C(F)(F)F)c1ccccc1
d. Cc1c(OC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1` (or equivalently identifies that compound: `COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCCCNC(=S)NCCCC", "domain": "SR-HSE", "source_id": 586} | 3423212d-698b-5499-b15d-15d6dd6097b0 | dmpkbench_admet_mpo_586 | ## 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. CCCOC(=O)CC
b. CNC(=O)ON=C(SC)C(=O)N(C)C
c. O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
d. CCCCNC(=S)NCCCC
Select the c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCCCNC(=S)NCCCC` (or equivalently identifies that compound: `CCCCNC(=S)NCCCC`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21", "domain": "PLD", "source_id": 498} | 0928f84e-fbda-5753-bff0-d2695b2674b3 | dmpkbench_admet_mpo_498 | ## 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)c1cncn1C(C)c1ccccc1
b. NC(=O)NC(=O)Cc1ccccc1
c. CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
d. C=C1CC1CC(N)C(=O)O
Select the correct option... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21` (or equivalently identifies that compound: `CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21`). Different wording and addit... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c2c1", "domain": "CYP2D6I", "source_id": 187} | ea41025d-61df-53e5-b77e-ac7ebcc0736f | dmpkbench_admet_mpo_187 | ## 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. CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
b. Cc1nc(C(=O)Nc2ccc(Cl)cc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
c. COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c2c1` (or equivalently identifies that compound: `COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c2c1`). Different wording and additional ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)C1=O)N2", "domain": "CytotoxHuh7", "source_id": 252} | 7d50af1c-917b-5804-b6ea-ac6656a3fb37 | dmpkbench_admet_mpo_252 | ## 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. CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3N(Cc3ccc(F)cc3)C1=O)N2
b. CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)C1=O)N2` (or equivalently identifies that compound: `CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3(CC3)CN(Cc3ccc(F)cc3)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O", "domain": "CytotoxHepG2", "source_id": 248} | 2b64cda0-d26a-5946-ba83-0c7987b79a51 | dmpkbench_admet_mpo_248 | ## Question
Which of the following four compounds is most likely to exhibit cytotoxicity against HepG2 cells (CC50<=10uM) based on the public experimental data?
## Options
a. CCc1cc(NC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)ccc1F
b. CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)C=Cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O` (or equivalently identifies that compound: `OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O`). D... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21", "domain": "OCT2I", "source_id": 473} | 2ff7939b-6914-53ab-8241-e5fe08465cb8 | dmpkbench_admet_mpo_473 | ## 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. CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
b. CCCOC(=O)c1ccc(O)cc1
c. CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
d. O=C(O)c1cc(-c2c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21` (or equivalently identifies that compound: `CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1", "domain": "Carc", "source_id": 223} | 84b079f4-dbd3-54ae-919b-cd51cbd06ff9 | dmpkbench_admet_mpo_223 | ## Question
Which of the following four compounds is the most likely to be carcinogenic based on the public experimental data?
## Options
a. Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1
b. C=C[C@@]12CN(C)[C@H]3[C@H]1[C@@]1(C(=O)Nc4ccccc41)C1CC2[C@@H]3CO1
c. COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
d. CCCCNc1ccc(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1` (or equivalently identifies that compound: `Nc1nc2c(ncn2[C@H]2CC(O)[C@@H](CO)O2)c(=S)[nH]1`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COCC(C)N(C(=O)CCl)c1c(C)csc1C", "domain": "SR-ARE", "source_id": 562} | 0393118f-5b2e-5484-828d-726900cc0e46 | dmpkbench_admet_mpo_562 | ## Question
Which of the following four compounds is most likely to interact with the antioxidant response element (ARE) (<=10uM) in a stress response assay based on the public experimental data?
## Options
a. CC(C)OC(=O)Nc1cccc(Cl)c1
b. c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
c. CCOc1cc(C=O)ccc1O
d. COCC(C)N(C(=O)CCl)c1c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COCC(C)N(C(=O)CCl)c1c(C)csc1C` (or equivalently identifies that compound: `COCC(C)N(C(=O)CCl)c1c(C)csc1C`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Cc1nc(-c2c(F)cccc2-c2ccc(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1", "domain": "PgpS", "source_id": 546} | b91bc08e-a494-5d53-bda1-5c713c4219c6 | dmpkbench_admet_mpo_546 | ## Question
Which of the following four compounds is most likely to act as a substrate for P-glycoprotein (P-gp) (EC50<=10uM) based on the public experimental data?
## Options
a. CCC1(C)CC(=O)NC1=O
b. COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4
c. C=C(C)C1(Sc2ccc(OC)cc2)CC1
d. Cc1nc(-c2c(F)cccc2-c2ccc(C(C)NC(=O)C3(NC(=O)C(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Cc1nc(-c2c(F)cccc2-c2ccc(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1` (or equivalently identifies that compound: `Cc1nc(-c2c(F)cccc2-c2ccc(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1`).... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O", "domain": "PPBmouse", "source_id": 514} | ffd159b6-fe77-5f81-a713-40c016ba451d | dmpkbench_admet_mpo_514 | ## 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. COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
b. CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
c. Cc1cn(C2CC(N=[N+]=[N-])C(CO... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O` (or equivalently identifies that compound: `Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OCCC(C)C)cc12", "domain": "PgpI", "source_id": 533} | 63f74050-de92-520f-9701-2e90cb2fbf77 | dmpkbench_admet_mpo_533 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of P-glycoprotein (P-gp) (IC50<=10uM) based on the public experimental data?
## Options
a. CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O
b. CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O
c. CCC1CN2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OCCC(C)C)cc12` (or equivalently identifies that compound: `CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OCCC(C)C)cc12`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "N#Cc1ccc(NC(=O)NC(=N)N)cc1Cl", "domain": "PLD", "source_id": 496} | a3921e62-22a6-5e69-bb27-325431484ecb | dmpkbench_admet_mpo_496 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. N#Cc1ccc(NC(=O)NC(=N)N)cc1Cl
b. CCC1C(=O)OCC1Cc1cncn1C
c. C[N+](C)(C)CC(O)CC(=O)[O-]
d. CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
Select the... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `N#Cc1ccc(NC(=O)NC(=N)N)cc1Cl` (or equivalently identifies that compound: `N#Cc1ccc(NC(=O)NC(=N)N)cc1Cl`). Different wording and additional compatible facts are allowed.",
"weight"... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC", "domain": "NR-ER", "source_id": 420} | cd9570b5-ee52-58e6-9791-71c8c94d14c6 | dmpkbench_admet_mpo_420 | ## 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. C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
b. Brc1c(Br)c(Br)c(Br)c(Br)c1Br
... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC` (or equivalently identifies that compound: `C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN(C)CCOC(c1ccccc1)c1ccccc1", "domain": "CYP1A2I", "source_id": 148} | 2a1c8ebb-d325-58fa-a552-792a481aca2e | dmpkbench_admet_mpo_148 | ## 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. COc1ccc(OC)c([C@H](O)[C@H](C)N)c1
b. CN(C)CCOC(c1ccccc1)c1ccccc1
c. CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN(C)CCOC(c1ccccc1)c1ccccc1` (or equivalently identifies that compound: `CN(C)CCOC(c1ccccc1)c1ccccc1`). Different wording and additional compatible facts are allowed.",
"weight": ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12", "domain": "NR-Aromatase", "source_id": 400} | 57ecc0fe-969e-5792-89b3-e41590012839 | dmpkbench_admet_mpo_400 | ## 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. CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
b. C=CC(C)(CCC=C(C)C)OC=O
c. C=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12` (or equivalently identifies that compound: `CC(C)C[C@H]1C(=O)N2CCC[C@H]... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC1(c2ccccc2)C(=O)NC(=O)NC1=O", "domain": "CYP2C9S", "source_id": 177} | 01d00aca-99d8-5cb1-93b9-8b7101a5a0b5 | dmpkbench_admet_mpo_177 | ## 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](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
b. OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
c. CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
d. C[C@@H](O[C@H]1OCCN(Cc2n[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC1(c2ccccc2)C(=O)NC(=O)NC1=O` (or equivalently identifies that compound: `CCC1(c2ccccc2)C(=O)NC(=O)NC1=O`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1", "domain": "PPBrat", "source_id": 521} | 87d50f9d-d176-51b5-a4ea-60c0ffd3ce56 | dmpkbench_admet_mpo_521 | ## 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. COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
b. OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
c. CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1` (or equivalently identifies that compound: `OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1`). Different wording and additional compatible facts are... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(CNC(=O)/C(=C\\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1", "domain": "CYP2C19I", "source_id": 156} | 9da67ecd-6047-5e79-b57f-db97a7638fd4 | dmpkbench_admet_mpo_156 | ## 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. C[C@@H](CCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)O
b. O=C(CNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1
c. CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(CNC(=O)/C(=C\\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1` (or equivalently identifies that compound: `O=C(CNC(=O)/C(=C\\c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1", "domain": "Carc", "source_id": 228} | 0891fcd4-44a2-5847-9efa-3f7f4b663e4a | dmpkbench_admet_mpo_228 | ## Question
Which of the following four compounds is the most likely to be carcinogenic based on the public experimental data?
## Options
a. CN(C)Cc1c[nH]c2ccccc12
b. C=C1[C@@H](O)[C@]23C[C@@H]1[C@@H](O)C[C@H]2[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC
c. CN1C2CCC1CC(O)C2
d. O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1` (or equivalently identifies that compound: `O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1`). Differe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1", "domain": "PPBrat", "source_id": 525} | 67af3375-eca8-51fe-92c6-698adddec9d6 | dmpkbench_admet_mpo_525 | ## 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. O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1
b. CCC1CCCCN1C(=O)CCC1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21
c. O=C1CC(c2c(Cl... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCOCC1` (or equivalently identifies that compound: `O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1", "domain": "CLhepa_rat", "source_id": 89} | bea13953-dd32-552d-9816-6b15584e7db9 | dmpkbench_admet_mpo_89 | ## 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. Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1
b. COc1c(CC(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1` (or equivalently identifies that compound: `Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", "domain": "MMS", "source_id": 358} | d82fa084-c85a-518b-a4fe-ae3011e4b6e8 | dmpkbench_admet_mpo_358 | ## 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. Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12
b. COC(=O)C1=C(CN2CC3CC2CO3)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
c. CNC(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC` (or equivalently identifies that compound: `COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C/C(=N\\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1", "domain": "CYP2C19I", "source_id": 153} | a4262500-78cb-5f9e-894a-cc14559527a5 | dmpkbench_admet_mpo_153 | ## 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. CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1
b. O[C@H](CN1CC1)[C@@H](O)CN1CC1
c. C/C(=N\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1ccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C/C(=N\\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1` (or equivalently identifies that compound: `C/C(=N\\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1`). Dif... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1", "domain": "PPBrat", "source_id": 530} | 630e1180-c41f-5f6c-97bf-75d0ab31eb72 | dmpkbench_admet_mpo_530 | ## 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(N(C)C)C2)c1O
b. CCC1(CC)OCC(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O
c. CC(C)CNCc1c(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1` (or equivalently identifies that compound: `CSc1ccc(-c2ccccc2[C@@H]2CCC(F)(F)C[C@H]2C(=O)NCC#N)cc1`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N", "domain": "Caco2", "source_id": 213} | 224ec077-43a6-529c-96d0-68dfd2c6d74d | dmpkbench_admet_mpo_213 | ## 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. c1ccc([C@H]2CN3CCSC3=N2)cc1
b. COCc1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1
c. CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N
d... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N` (or equivalently identifies that compound: `CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N", "domain": "HMS", "source_id": 303} | 93c8b14d-0983-5ccd-ac42-b79d35a70523 | dmpkbench_admet_mpo_303 | ## 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. Nc1ncnc2ccc(-c3cc(F)cc(NC(=O)CN4CCCC4)c3)cc12
b. NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N
c. N=C(N)NC(=O)c1nc(Cl)c(N)nc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N` (or equivalently identifies that compound: `NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1", "domain": "CYP1A2I", "source_id": 149} | 3792dfcd-aa27-5a5b-92d4-b4a18805d911 | dmpkbench_admet_mpo_149 | ## 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=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
b. COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1` (or equivalently identifies that compound: `O=c1cnc2cnc(N3CCOCC3)nc2n1CCc1ccccc1`). Different wording and additional compatible facts are allowed... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(O)CN(CC(=O)O)CC(=O)O", "domain": "SR-ARE", "source_id": 561} | e8f2fdda-f71c-58b2-ba09-ce68c2843e99 | dmpkbench_admet_mpo_561 | ## Question
Which of the following four compounds is most likely to interact with the antioxidant response element (ARE) (<=10uM) in a stress response assay based on the public experimental data?
## Options
a. O=C(O)CN(CC(=O)O)CC(=O)O
b. CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
c. O=Cc1ccc(F)cc1
d. Clc1sc(Cl)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(O)CN(CC(=O)O)CC(=O)O` (or equivalently identifies that compound: `O=C(O)CN(CC(=O)O)CC(=O)O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Nc1nc(N)nc(NCCCOC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1", "domain": "CytotoxMRC5", "source_id": 266} | e36c5172-333f-54f5-9170-362d24af0c55 | dmpkbench_admet_mpo_266 | ## 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. Nc1nc(N)nc(NCCCOC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1
b. CCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C)O[C@@H](n2ccc3c(-c4ccccc4)nc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Nc1nc(N)nc(NCCCOC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1` (or equivalently identifies that compound: `Nc1nc(N)nc(NCCCOC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "N#CSCSC#N", "domain": "NR-ER-LBD", "source_id": 410} | b97532f5-4820-5c83-b6b1-1987ef9332b5 | dmpkbench_admet_mpo_410 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor estrogen receptor ligand-binding domain (ER LBD) (<=10uM) based on the public experimental data?
## Options
a. C=C(Cl)Cl
b. N#CSCSC#N
c. CC(=O)OCC=Cc1ccccc1
d. CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
Select... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `N#CSCSC#N` (or equivalently identifies that compound: `N#CSCSC#N`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12", "domain": "PPBmouse", "source_id": 515} | da1b6d23-58f4-5435-9ab2-7e184492e8db | dmpkbench_admet_mpo_515 | ## 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. COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)COC3C(F)F)c2)cn1
b. Cn1cc(C2CC3CSC(N)=NC3(c3ccc(F)cc3F)CO2)cn1
c. COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(NCc2ccc(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12` (or equivalently identifies that compound: `O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1", "domain": "NR-PPARg", "source_id": 423} | 43ae3015-416a-59db-a3ae-6fc05e47c919 | dmpkbench_admet_mpo_423 | ## 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. C=CC(C)(CCC=C(C)C)OC=O
b. CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
c. C=CCCCCCCCC
d. CCSC(=O)Cl
Select the correct option... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1` (or equivalently identifies that compound: `CCCOC/C(=N\\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1`). Different wording and additional compatible facts are... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOCC(CC(C)C)NC(=O)C1CNCC(N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1", "domain": "CLinvivo_rat", "source_id": 138} | 42838215-acf7-5649-82dd-3dc3faf0d74f | dmpkbench_admet_mpo_138 | ## 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. Oc1cccc(-c2cc(-c3ccccc3)c3oc4ccccc4c3n2)c1
b. CCc1ccc(C2Oc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc(F)c3-c3cc4cc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOCC(CC(C)C)NC(=O)C1CNCC(N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1` (or equivalently identifies that compound: `CCOCC(CC(C)C)NC(=O)C1CNCC(N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C", "domain": "NR-ER-LBD", "source_id": 403} | 653f6c66-cc8a-54ed-8e46-188ee2ec4eca | dmpkbench_admet_mpo_403 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor estrogen receptor ligand-binding domain (ER LBD) (<=10uM) based on the public experimental data?
## Options
a. CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
b. C[n+]1ccccc1/C=N/O
c. CSC(C)(C)/C=N\O
d. CC(=O)O[C@H]1CC[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C` (or equivalently identifies that compound: `CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2", "domain": "CytotoxHuh7", "source_id": 256} | 23a26506-e265-5cb1-becb-09ebadf76cd1 | dmpkbench_admet_mpo_256 | ## 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)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
b. CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2
c. C=C[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@H]3N(Cc3ccc(F)c(Cl)c3)C1=O)N2` (or equivalently identifies that compound: `CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@H]3CCC[C@... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Cn1cc(NC(=O)c2cnn3ccc(N4CC(N)CC(F)(F)C4)nc23)c(C(F)F)n1", "domain": "CLinvivo_rat", "source_id": 131} | db6870bd-0610-5675-a194-b9278e875ed6 | dmpkbench_admet_mpo_131 | ## 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. CC(C)(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21
b. NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Cn1cc(NC(=O)c2cnn3ccc(N4CC(N)CC(F)(F)C4)nc23)c(C(F)F)n1` (or equivalently identifies that compound: `Cn1cc(NC(=O)c2cnn3ccc(N4CC(N)CC(F)(F)C4)nc23)c(C(F)F)n1`). Different wording and a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O", "domain": "CYP2C9I", "source_id": 165} | 7992d4b6-8a61-5a25-b275-fefbb40d2380 | dmpkbench_admet_mpo_165 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of the CYP450 2C9 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. O=C1c2ccccc2-c2ccc(N=[N+]([O-])c3ccc4c(c3)C(=O)c3ccccc3-4)cc21
b. CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCO)CCO)c1
c. C=CC[C@@H]1C=C[C@@H](... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O` (or equivalently identifies that compound: `CCOC(=O)Cn1nc(C)n(-c2ccc(C(C)(C)C)cc2)c1=O`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]", "domain": "SR-MMP", "source_id": 598} | 08c77d1a-b1f5-5980-8312-c20016df7003 | dmpkbench_admet_mpo_598 | ## 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. COC(=O)C(C)(C)C
b. COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]
c. O=C(Cc1ccccc1)OCCc1ccccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]` (or equivalently identifies that compound: `COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1", "domain": "CYP2D6I", "source_id": 188} | 57aa337e-b1a4-5a43-a5b1-ba4182446458 | dmpkbench_admet_mpo_188 | ## 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(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
b. O=C(CNC(=O)c1ccco1)OCc1c(F)cccc1Cl
c. O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1
d. COCCn1c(=O)c(-c2cn(C)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1` (or equivalently identifies that compound: `O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCC1CCCO1`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "NC(=O)N1c2ccccc2C2CC2c2ccccc21", "domain": "BBB", "source_id": 18} | 20edd517-5ed0-5610-a631-f8f1e4e2c417 | dmpkbench_admet_mpo_18 | ## 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. Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
b. COc1ccc(C2C(C#N)C2S(=O)(=O)c2ccc(Cl)cc2)cc1
c. CC[N+](C)(C)c1cccc(O)c1
d. NC(=O)N1c2ccccc2C2CC2c2ccccc2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `NC(=O)N1c2ccccc2C2CC2c2ccccc21` (or equivalently identifies that compound: `NC(=O)N1c2ccccc2C2CC2c2ccccc21`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=c1cccccc1O", "domain": "NR-Aromatase", "source_id": 396} | 80dc6344-27e8-541e-821c-2dae815f4aeb | dmpkbench_admet_mpo_396 | ## 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. O=C(O)c1ccccc1C(=O)O
b. CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
c. CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CSC#N)C2
d. O=c1cccccc1O
Select the co... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=c1cccccc1O` (or equivalently identifies that compound: `O=c1cccccc1O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C", "domain": "NR-ER-LBD", "source_id": 404} | fcc170a0-397a-5b9b-a540-b2bfc75362b7 | dmpkbench_admet_mpo_404 | ## Question
Which of the following four compounds is most likely to interact with the nuclear receptor estrogen receptor ligand-binding domain (ER LBD) (<=10uM) based on the public experimental data?
## Options
a. C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
b. NS(=O)(=O)c1cc(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C` (or equivalently identifies that compound: `C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC1C(N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12", "domain": "RMS", "source_id": 558} | 3f1e1d63-e14d-5071-8370-90519072dbfc | dmpkbench_admet_mpo_558 | ## Question
Which of the following four compounds is most likely to be cleared in a rat microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. NC1=NC2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2)nc1F
b. CC1C(N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12
c. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC1C(N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12` (or equivalently identifies that compound: `CC1C(N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN", "domain": "NR-ER", "source_id": 419} | 833f618b-946b-5d8f-86ee-f9d2fcdc2675 | dmpkbench_admet_mpo_419 | ## 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. CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O
b. Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c2O)c(C)c1
c. CCCCCCCCC=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)CC[C@H]2N)[C@H](O)[C@@H]1N(C)C(=O)CN` (or equivalently identifies that compound: `CO[C@H]1[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1", "domain": "CYP2C9I", "source_id": 169} | f38daa57-39fb-5a15-8184-89cbb407fa96 | dmpkbench_admet_mpo_169 | ## Question
Which of the following four compounds is most likely to act as an inhibitor of the CYP450 2C9 enzyme (IC50<=10uM) based on the public experimental data?
## Options
a. COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-]
b. Cc1cccc(N/C(S)=N/C2CC3CCCC(C2)N3Cc2cccs2)c1
c. O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1` (or equivalently identifies that compound: `CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1", "domain": "CytotoxMRC5", "source_id": 262} | 67c22c2f-af6c-57b7-a703-0134ee1ad64e | dmpkbench_admet_mpo_262 | ## 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(C)(C)OC(=O)NNC(=O)c1ccc([N+](=O)[O-])o1
b. C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1` (or equivalently identifies that compound: `C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc21", "domain": "RMS", "source_id": 560} | b3a61611-088b-54a2-ba49-84938d8b031d | dmpkbench_admet_mpo_560 | ## Question
Which of the following four compounds is most likely to be cleared in a rat microsome assay, with measured clearance ≥30% of hepatic blood flow, based on public experimental data?
## Options
a. CC(C)CN1CC2C(CNc3nc(-c4ccccn4)cs3)C2C1
b. O=C(O)c1ccc(OC2CCN(C(=O)NC3CC3c3ccccc3)CC2)c(Cl)c1
c. CN1C(=O)Cc2cc(-... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc21` (or equivalently identifies that compound: `CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=c1nc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c(F)c[nH]1", "domain": "CLhepa_human", "source_id": 59} | e3737de7-3e8c-56c3-a6b8-bc7d4012a4f6 | dmpkbench_admet_mpo_59 | ## 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(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1
b. O=c1nc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c(F)c[nH... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=c1nc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c(F)c[nH]1` (or equivalently identifies that compound: `O=c1nc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c(F)c[nH]1`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C", "domain": "NR-AR", "source_id": 378} | e1cf802a-fa0c-5f44-a500-fe9fdb807985 | dmpkbench_admet_mpo_378 | ## 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. COC(C)(C)C
b. CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C
c. O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
d. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C` (or equivalently identifies that compound: `CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1", "domain": "teratogenicity", "source_id": 642} | d91c0d87-bda2-5e96-b8ea-2bd49413abb8 | dmpkbench_admet_mpo_642 | ## Question
Which of the following four compounds is most likely to exhibit teratogenicity based on the public experimental data?
## Options
a. COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13
b. Cc1ccccc1C(OCCN(C)C)c1ccccc1
c. CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1` (or equivalently identifies that compound: `CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1", "domain": "OATP1b3i", "source_id": 443} | 54f81c57-31be-5701-88d5-c818019360cf | dmpkbench_admet_mpo_443 | ## Question
Which of the following four compounds is most likely to inhibit the OATP1b3 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1` (or equivalently identifies that compound: `CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1`). Different w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(Nc1cc(-c2ccncc2)n[nH]1)C(Cc1ccccc1)NCc1cncs1", "domain": "HMS", "source_id": 309} | 5af7f3b5-e0bf-5f0e-a251-041ec33e36ec | dmpkbench_admet_mpo_309 | ## 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. O=C(Nc1cc(-c2ccncc2)n[nH]1)C(Cc1ccccc1)NCc1cncs1
b. CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1(O)CCOC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(Nc1cc(-c2ccncc2)n[nH]1)C(Cc1ccccc1)NCc1cncs1` (or equivalently identifies that compound: `O=C(Nc1cc(-c2ccncc2)n[nH]1)C(Cc1ccccc1)NCc1cncs1`). Different wording and additional comp... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1ccc2c(c1)OCC(C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2", "domain": "CLhepa_human", "source_id": 57} | 2afe9ad7-f2e3-5a30-b1d4-9cb6befb9d16 | dmpkbench_admet_mpo_57 | ## 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. Cc1ccc2c(c1)OCC(C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
b. COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1ccc2c(c1)OCC(C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2` (or equivalently identifies that compound: `Cc1ccc2c(c1)OCC(C)(CS(C)(=O)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2`). Different wording... |
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