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": "COC(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C", "domain": "CLinvivo_rat", "source_id": 133} | 62e57497-67d0-5ba8-8e9b-9eb0c0811257 | dmpkbench_admet_mpo_133 | ## 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)(N)C(NC(=O)c1ccc(C#CC#CC2CC2CO)cc1)C(=O)NO
b. CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COC(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C` (or equivalently identifies that compound: `COC(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)c(Cl)c2)c(O)c(=O)n1C`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O", "domain": "PBS74", "source_id": 486} | b8c0c74e-204a-59c2-97a9-3020da14d552 | dmpkbench_admet_mpo_486 | ## 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. Cc1ccc2[nH]c(C(=O)NN=Cc3ccccc3O)c(C)c2c1
b. Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O
c. CC(=O)c1c(C)[nH]c(C(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O` (or equivalently identifies that compound: `Cn1c(=O)c2c(nc3n2CC(CO)O3)n(C)c1=O`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(C)=O)c2c1", "domain": "CytotoxHepG2", "source_id": 246} | c42d2647-9e46-5cab-8cea-cc4fb677a8be | dmpkbench_admet_mpo_246 | ## 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. COc1ccc(C(=O)Nc2c[nH]c3ccc(-c4csc5c(F)cccc45)nc3c2=O)cc1OC
b. Fc1cnc(N2CCOCC2)nc1N1CCc2ccccc21
c. COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(C)=O)c2c1
d. ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(C)=O)c2c1` (or equivalently identifies that compound: `COc1ccc2nc3cc(Cl)ccc3c(NCCCCNC(C)=O)c2c1`). Different wording and additional compatible facts are... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1", "domain": "OATP1b3i", "source_id": 449} | 9fa69cf2-24c1-5abd-bbae-43fe44cb7cf4 | dmpkbench_admet_mpo_449 | ## 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. O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1` (or equivalently identifies that compound: `C=N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1`).... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1", "domain": "CytotoxHepG2", "source_id": 241} | 976ba9ef-b816-5ff6-bf03-2912464df11b | dmpkbench_admet_mpo_241 | ## 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. Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)n[nH]3)CC2)cc1
b. C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
c. Cc1nocc1C(=O)N1CCN2C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1` (or equivalently identifies that compound: `C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1", "domain": "CLinvivo_mice", "source_id": 114} | 63adb42a-a483-567c-9635-eae139630159 | dmpkbench_admet_mpo_114 | ## 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. C#Cc1cnc2nc(O)n(C(CC)CC)c2n1
b. c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1
c. CC1C(NC(=O)C(=NOCc2cc(=O)c(O)cn2O)c2cccs2)C(=O)N1S(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1` (or equivalently identifies that compound: `c1cncc(OCC2CNCCN2c2nc3ncccc3o2)c1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1", "domain": "CYP2D6S", "source_id": 198} | ef5ddd3a-e50e-5c73-871a-9b2ca177886b | dmpkbench_admet_mpo_198 | ## 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. Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1
b. COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
c. COc1ccccc1OC[C@@H](O)CN1CCN(CC(=O)Nc2c(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1` (or equivalently identifies that compound: `Cc1ccccc1[C@H](OCCN(C)C)c1ccccc1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1", "domain": "CYP2C9S", "source_id": 178} | b1c8c5ec-f09a-56b5-a685-23600d2bd9d8 | dmpkbench_admet_mpo_178 | ## 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. OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
b. COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
c. CCC[C@H]1O[C@@H... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1` (or equivalently identifies that compound: `OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C(F)(F)F)C3)ccn1", "domain": "RMS", "source_id": 554} | a036d56f-67bd-53eb-8a57-1d9fd0489ae2 | dmpkbench_admet_mpo_554 | ## 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. CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(Cl)c1)C2
b. Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C(F)(F)F... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C(F)(F)F)C3)ccn1` (or equivalently identifies that compound: `Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C(F)(F)F)C3)ccn1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1", "domain": "CLhepa_human", "source_id": 53} | e24d424d-2ecc-50bc-9cf3-aea812321b0c | dmpkbench_admet_mpo_53 | ## 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(Oc1cc2cc(F)cc(F)c2nc1N)c1[nH]c(=O)ccc1-n1cccn1
b. COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1` (or equivalently identifies that compound: `COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1", "domain": "OCT2I", "source_id": 477} | 7d99afd3-bc97-5058-ac8e-0454fa1af949 | dmpkbench_admet_mpo_477 | ## 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. CC(C)NNC(=O)c1ccncc1
b. CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
c. COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1` (or equivalently identifies that compound: `COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1`... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "C(=C/c1ccccc1)\\c1ccccc1", "domain": "NR-ER", "source_id": 416} | 33e98324-56dd-525a-b55b-410b1be86645 | dmpkbench_admet_mpo_416 | ## 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/c1ccccc1)\c1ccccc1
b. O=C(c1ccccc1)C1CCC1
c. CCCCC(CC)COC(=O)c1ccccc1
d. CC(=O)O[C@@H]1C[C@H]2CC[C@]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `C(=C/c1ccccc1)\\c1ccccc1` (or equivalently identifies that compound: `C(=C/c1ccccc1)\\c1ccccc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)nc1", "domain": "CLinvivo_rat", "source_id": 139} | 2eef14d6-d56d-58cb-b854-07a6331c5d93 | dmpkbench_admet_mpo_139 | ## 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. O=C(O)C1CCC(c2cc3cccnc3c(-c3cccc(OC(F)(F)F)c3)n2)CC1
b. O=P1(NCCCl)OCCCN1CCCl
c. CC1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)nc1` (or equivalently identifies that compound: `CC1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)nc1`). Different wording and additional comp... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1", "domain": "HOB", "source_id": 314} | fd2a3c1b-0f46-5445-95ab-4fb64522fbc3 | dmpkbench_admet_mpo_314 | ## 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. Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3
b. Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
c. CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21
d. Clc1ccc(C(Cn2ccnc2)OCc2csc3c(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1` (or equivalently identifies that compound: `Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1", "domain": "OCT2I", "source_id": 475} | edc80b8a-9b21-5259-be46-4b60295ed43a | dmpkbench_admet_mpo_475 | ## 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. Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
b. Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
c. CCN(CC)C(=O)N1CCN(C)CC1
d. CNCCc1ccccn1
Select the correct... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1` (or equivalently identifies that compound: `Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1", "domain": "OATP1b1i", "source_id": 438} | 95336b8f-1105-5ff8-a861-4f1e35d6852b | dmpkbench_admet_mpo_438 | ## Question
Which of the following four compounds is most likely to inhibit the OATP1b1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. CC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O
b. COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
c. Cc1c(C(=O)O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1` (or equivalently identifies that compound: `C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1`). Different wording and additional compatible... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC(C)CCO", "domain": "BBB", "source_id": 20} | 723abce5-c2c8-50c4-9f5c-60f7f49db334 | dmpkbench_admet_mpo_20 | ## 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. CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O
b. CC(C)CCO
c. O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
d. Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O
Select the co... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC(C)CCO` (or equivalently identifies that compound: `CC(C)CCO`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C1CCCC=CC[C@H]2C=C(I)C(=O)C2=CC[C@H](CCCCC(F)(F)F)OC(=O)CCCC=CC[C@H]2C=C(I)C(=O)C2=CC[C@H](CCCCC(F)(F)F)O1", "domain": "CytotoxHEK293", "source_id": 236} | 30acf325-f599-5cfa-aabb-65934140acb6 | dmpkbench_admet_mpo_236 | ## 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. CC1(C)CC[C@]2(C(=O)NCCCNC(=O)c3cc(C(=O)NCCCNC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)cc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C1CCCC=CC[C@H]2C=C(I)C(=O)C2=CC[C@H](CCCCC(F)(F)F)OC(=O)CCCC=CC[C@H]2C=C(I)C(=O)C2=CC[C@H](CCCCC(F)(F)F)O1` (or equivalently identifies that compound: `O=C1CCCC=CC[C@H]2C=C(I)C(=O)C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23", "domain": "LD50mice", "source_id": 325} | 1a4e715b-4bc9-5a7e-b596-292abb56e37c | dmpkbench_admet_mpo_325 | ## 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. COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N=C2
b. CCc1ccc(CCOc2ccc(CC3SC(=O)N(CC(=O)c4ccc(-c5ccccc5)cc4)C3=O)cc2)nc1
c. CCN(CC)CCNc1ccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23` (or equivalently identifies that compound: `CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)nn23)CC1", "domain": "BCRPi", "source_id": 24} | 885f4042-1869-577b-ae3a-71418f4982ff | dmpkbench_admet_mpo_24 | ## 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. COCCc1ccc(OCC(O)CNC(C)C)cc1
b. COc1c(OC)c2c(=O)cc(C)oc2c2c(OC)cc(O)cc12
c. CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)n... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)nn23)CC1` (or equivalently identifies that compound: `CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccccc4)nn23)CC1`). Different wording and additiona... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "NCCS(=O)(=O)O", "domain": "SR-MMP", "source_id": 596} | d3b84db0-b5e5-51c7-b43f-d6b5ed99c376 | dmpkbench_admet_mpo_596 | ## 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=P(O)(O)OC[C@H](O)CO
b. NCCS(=O)(=O)O
c. COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
d. CCCCCCCCCCCCCCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `NCCS(=O)(=O)O` (or equivalently identifies that compound: `NCCS(=O)(=O)O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C", "domain": "HMS", "source_id": 307} | 0a9b8f6e-ea93-5a9e-aa5f-b7075c477dc7 | dmpkbench_admet_mpo_307 | ## 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=c1ccc(-c2ccccc2)cn1-c1ccccc1
b. COC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
c. COc1ccc(OC)c(Sc2ccc3nnc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C` (or equivalently identifies that compound: `CC1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CSCCC1NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C2CSSCC3NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CSSCC(C(N)=O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC3=O)NC(=O)C(CSSCC(N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NCC(=O)NC(C)C(=O)NC(CCCCN)C(=O)N2)NC(=O)C(CC(=O)O)NC(=O... | 3f73359e-8859-5f20-8ef7-37803c72d7b2 | dmpkbench_admet_mpo_336 | ## Question
Which of the following four compounds is most likely to exhibit an LD50 ≥500 mg/kg in rats based on the public experimental data?
## Options
a. CCCCSc1ccc2nc(NC(=O)OC)cn2c1
b. NC(=O)c1cc[n+](CC=CC[n+]2ccc(C=NO)c(F)c2)cc1
c. COc1ccc(C=NNC(N)=S)cc1OC
d. CSCCC1NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CSCCC1NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C2CSSCC3NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CSSCC(C(N)=O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC3=O)NC(=O)C(... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O", "domain": "CLinvivo_human", "source_id": 107} | b166636b-0f1a-53de-9989-8607b9004fc0 | dmpkbench_admet_mpo_107 | ## 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. CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
b. Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
c. CC(=O)C1(O)C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O` (or equivalently identifies that compound: `CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Nc1ccn(C2CSC(CO)O2)c(=O)n1", "domain": "PPBhuman", "source_id": 504} | 0da64d59-a37d-556a-82ea-42ad1bd12429 | dmpkbench_admet_mpo_504 | ## 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. CN(C)Cc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)cc2)c1
b. Nc1ccn(C2CSC(CO)O2)c(=O)n1
c. C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Nc1ccn(C2CSC(CO)O2)c(=O)n1` (or equivalently identifies that compound: `Nc1ccn(C2CSC(CO)O2)c(=O)n1`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "C[C@H](I)[C@@H]1OC[C@@H](CO)O1", "domain": "Ames", "source_id": 3} | 14366eda-cc2e-5c7e-9099-6d376051884f | dmpkbench_admet_mpo_3 | ## Question
Which of the following four compounds is most likely to test positive in the Ames mutagenesis assay (Colonies >=2 fold) based on the public experimental data?
## Options
a. O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1
b. CCOC(=O)CNC(=O)CBr
c. C[C@H](I)[C@@H]1OC[C@@H](CO)O1
d. C1CNCCN1
Select the correct optio... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `C[C@H](I)[C@@H]1OC[C@@H](CO)O1` (or equivalently identifies that compound: `C[C@H](I)[C@@H]1OC[C@@H](CO)O1`). Different wording and additional compatible facts are allowed.",
"wei... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F", "domain": "PPBhuman", "source_id": 507} | 0fca5235-84bd-5478-92e0-6d3d7dffd41c | dmpkbench_admet_mpo_507 | ## 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. O=C1CC(c2cc(F)c(F)c(F)c2)CN1Cc1ccncc1F
b. COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1
c. COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(NCCCc3ccccc3-c3sc4... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F` (or equivalently identifies that compound: `Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21", "domain": "CYP2C9I", "source_id": 163} | 20ea2eb4-6872-5b68-9821-05269dc910d5 | dmpkbench_admet_mpo_163 | ## 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. CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21
b. CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
c. CCOc1cc(/C=N/O)cc(Cl)c1OC
d. COc1cccc(Cn2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21` (or equivalently identifies that compound: `CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1", "domain": "HOB", "source_id": 320} | 544f8294-b287-51a3-af0e-5973d8cdd409 | dmpkbench_admet_mpo_320 | ## 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. CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
b. CC[N+](C)(C)c1cccc(O)c1
c. C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) 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": "d", "answer_smiles": "CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1", "domain": "MATE1i", "source_id": 350} | 34a5506d-29c0-56cf-ab98-7c2d587f45fb | dmpkbench_admet_mpo_350 | ## 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. CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
b. CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1` (or equivalently identifies that compound: `CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1`). Different wording and additional compatible... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN1C(=O)C2NC=NC2N(C)C1=O", "domain": "BBB", "source_id": 13} | 41ef00f8-9e5f-5dfa-8116-50fe47b09848 | dmpkbench_admet_mpo_13 | ## 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. O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
b. CN1C(=O)C2NC=NC2N(C)C1=O
c. O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12
d. Cc1cccc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN1C(=O)C2NC=NC2N(C)C1=O` (or equivalently identifies that compound: `CN1C(=O)C2NC=NC2N(C)C1=O`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C", "domain": "BBB", "source_id": 15} | 29252c73-0b81-59d0-829b-8106f771491c | dmpkbench_admet_mpo_15 | ## 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. CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1
b. CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
c. Cc1ccc(OCC(C)NC(=O)C(=Cc2cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C` (or equivalently identifies that compound: `CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C`). Different wording and additional compatible facts are a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1ncn(-c2ccccc2O)c1C", "domain": "CYP2D6I", "source_id": 185} | 64fe693b-bc30-51a5-ab29-06a4b58f6a79 | dmpkbench_admet_mpo_185 | ## 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. C[C@H](N)Cc1cnc[nH]1
b. Cc1ncn(-c2ccccc2O)c1C
c. C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C
d. CCC(c1nnnn1CC1CCCO1)N(CCN1CCOC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1ncn(-c2ccccc2O)c1C` (or equivalently identifies that compound: `Cc1ncn(-c2ccccc2O)c1C`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(/C=C(\\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1", "domain": "Ames", "source_id": 9} | f1a039ee-347c-5728-8f04-be1116511843 | dmpkbench_admet_mpo_9 | ## Question
Which of the following four compounds is most likely to test positive in the Ames mutagenesis assay (Colonies >=2 fold) based on the public experimental data?
## Options
a. CC(/C=C(\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1
b. O=C1CCCCCN1
c. CC(C)(C)c1cc(-c2ccccc2)ccc1[N+](=O)[O-]
d. CCCCOCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(/C=C(\\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1` (or equivalently identifies that compound: `CC(/C=C(\\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1`). Diffe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1", "domain": "MMS", "source_id": 359} | dd988e86-01e2-5411-b351-806afa7906c0 | dmpkbench_admet_mpo_359 | ## 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. Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12
b. COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1` (or equivalently identifies that compound: `COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1", "domain": "PPBrat", "source_id": 527} | 2ed00bae-52f8-5978-8ea2-c152ae390714 | dmpkbench_admet_mpo_527 | ## 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. C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
b. CCCCCCCC1(CC)C(=O)NC(=O)NC1=O
c. Cc1nc2c(s1)CCC2C(=O)Nc1ccc(CC2CCC(C(O)c3cccnc3)N2)cc1
d. CCCC1(C(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1` (or equivalently identifies that compound: `C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1", "domain": "NR-ER-LBD", "source_id": 408} | 209449ed-e5d0-5ba5-8373-aae818652fad | dmpkbench_admet_mpo_408 | ## 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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
b. O=C1CCCCCCCCCCCN1
c. O=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1` (or equivalently identifies that compound: `C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)O3)ncn2)cn1", "domain": "PPBmouse", "source_id": 516} | 001af5ac-67ac-5a9a-9321-3c69499b8006 | dmpkbench_admet_mpo_516 | ## 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. CC(CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
b. Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1
c. c1cn(-... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)O3)ncn2)cn1` (or equivalently identifies that compound: `c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)O3)ncn2)cn1`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CN(C)CCCn1c2c(c3ccccc31)CCCCCC2", "domain": "PLD", "source_id": 494} | fe73469f-9caa-5695-971b-5b7b1bb190ca | dmpkbench_admet_mpo_494 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
b. COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
c. CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
d. O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
Se... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CN(C)CCCn1c2c(c3ccccc31)CCCCCC2` (or equivalently identifies that compound: `CN(C)CCCn1c2c(c3ccccc31)CCCCCC2`). Different wording and additional compatible facts are allowed.",
"w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", "domain": "OCT1I", "source_id": 462} | 93218329-1281-51db-8f57-cea738d56ef4 | dmpkbench_admet_mpo_462 | ## 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)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
b. COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
c. CC(F)(F)c1cc2c(cc1S(N)(=O)=O)S(=O)(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) 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": "d", "answer_smiles": "NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1", "domain": "PBS74", "source_id": 487} | 583bfbb2-c9be-5ed5-9d6a-d2faa2422d4e | dmpkbench_admet_mpo_487 | ## 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. Cc1ccc(C=NNC(=S)NC2CCCCC2)o1
b. CCc1nc2sc(C(C)=O)c(N)c2c2c1CCCC2
c. Cc1ccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1` (or equivalently identifies that compound: `NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O", "domain": "OCT1I", "source_id": 466} | ab4f1424-3022-5523-8d81-b3cf2a931127 | dmpkbench_admet_mpo_466 | ## 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)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
b. CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
c. CC1(C)SC2C(NC(=O)C(N)c3c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O` (or equivalently identifies that compound: `CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1", "domain": "CLhepa_mice", "source_id": 63} | 1c4403c0-ef8b-5d72-ae5f-d9ba07a187ed | dmpkbench_admet_mpo_63 | ## 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. CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)SC3)CC1)c1ccc(Cl)cc1
b. O=C(O)Cc1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1` (or equivalently identifies that compound: `CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1`). Different wording and additiona... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C", "domain": "Caco2", "source_id": 214} | 7995b048-da2d-5a9e-af91-7b9d029681a8 | dmpkbench_admet_mpo_214 | ## 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. CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C
b. O=C1C[C@@H](c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C` (or equivalently identifies that compound: `CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C`). Different w... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "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": "OATP1b1i", "source_id": 440} | 6e32beb4-f130-51eb-9ed6-558f99097491 | dmpkbench_admet_mpo_440 | ## Question
Which of the following four compounds is most likely to inhibit the OATP1b1 transporter (IC50<=10uM) based on the public experimental data?
## Options
a. COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
b. C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C
c. CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) 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": "a", "answer_smiles": "CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1", "domain": "PLD", "source_id": 499} | ea4a9ebe-dbc9-5e77-b8b9-767db1c7d980 | dmpkbench_admet_mpo_499 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced phospholipidosis based on the public experimental data?
## Options
a. CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
b. CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
c. COC(=O)c1ccc(O)cc1
... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1` (or equivalently identifies that compound: `CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12", "domain": "CLhepa_monkey", "source_id": 71} | ce35e8cf-ff2e-5c98-a62a-0e4816e8199f | dmpkbench_admet_mpo_71 | ## 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 (c) corresponding to SMILES `CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12` (or equivalently identifies that compound: `CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12`). Different wording and additional compatible facts are allowed... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C", "domain": "BSEPi", "source_id": 34} | 5169fb9a-d497-5932-b5ba-77f34deb473b | dmpkbench_admet_mpo_34 | ## 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. CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2
b. Cn1cnc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2
c. Cc1cc(=O)n(-c2ccccc2)n1C
d. COc1ccc2c(c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C` (or equivalently identifies that compound: `COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12", "domain": "CYP2C9S", "source_id": 173} | bdac9e99-4ce8-5b44-bc3e-4ea51be3b4fc | dmpkbench_admet_mpo_173 | ## 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=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
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... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12` (or equivalently identifies that compound: `O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)c(F)cc1F)N1CCN(c2ccccn2)CC1", "domain": "CLinvivo_rat", "source_id": 137} | aea202ca-5f58-50a2-9408-48a4235677fb | dmpkbench_admet_mpo_137 | ## 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. Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1
b. O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)c(F)cc1F)N1CCN(c2ccccn2)CC1
c. CN1CCN(c2ccc(... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)c(F)cc1F)N1CCN(c2ccccn2)CC1` (or equivalently identifies that compound: `O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)c(F)cc1F)N1CCN(c2ccccn2)CC1`). Different wordi... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COCc1ccc(-c2ccc(NC(=O)C(C)(C)Oc3ccccn3)cc2)cc1", "domain": "CLhepa_mice", "source_id": 70} | 57d48cbd-46f9-5397-99fe-68be8781675e | dmpkbench_admet_mpo_70 | ## 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. COCc1ccc(-c2ccc(NC(=O)C(C)(C)Oc3ccccn3)cc2)cc1
b. C=C(CC(=O)NC(C)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O
c. O=C(O)C1C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COCc1ccc(-c2ccc(NC(=O)C(C)(C)Oc3ccccn3)cc2)cc1` (or equivalently identifies that compound: `COCc1ccc(-c2ccc(NC(=O)C(C)(C)Oc3ccccn3)cc2)cc1`). Different wording and additional compatib... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12", "domain": "OCT1I", "source_id": 468} | 77fd4ddd-4fbd-50ec-998e-4ad136e64dfe | dmpkbench_admet_mpo_468 | ## 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. O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
b. C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
c. C[N+](C)(C)CCO
d. NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
Sel... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12` (or equivalently identifies that compound: `C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12", "domain": "OATP1b3i", "source_id": 441} | 73588c4e-55ae-5e06-8f9b-5295fb09a7a0 | dmpkbench_admet_mpo_441 | ## 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. CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
b. CCC(C)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12` (or equivalently identifies that compound: `O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1", "domain": "Caco2", "source_id": 216} | b89ebd75-033e-5970-b422-363d5829d830 | dmpkbench_admet_mpo_216 | ## 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. N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
b. CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cn2nc(CC(C)(C)C)cc21
c. CC(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1` (or equivalently identifies that compound: `N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "O=C(CS)Nc1ccccc1", "domain": "NR-AhR", "source_id": 385} | 31f2ddb2-2dac-5aea-9b1c-9377ecf60673 | dmpkbench_admet_mpo_385 | ## 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. CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
b. C=Cc1ccccc1C=C
c. O=C(CS)Nc1ccccc1
d. CCCNC(C)C(=O)Nc1ccccc1C
Select the correct op... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) 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": "a", "answer_smiles": "COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O", "domain": "NR-PPARg", "source_id": 425} | 175f9ac1-c113-5406-94fc-da5824ecc135 | dmpkbench_admet_mpo_425 | ## 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. COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O
b. C=CCO... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1O` (or equivalently identifies that compound: `COc1cc(/C=C/C(=O)O[C@H]2C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12", "domain": "MATE1i", "source_id": 347} | 552912c8-ed9c-512d-9d48-6d19241b9d38 | dmpkbench_admet_mpo_347 | ## 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. NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
b. CN(C)CCOC(c1ccccc1)c1ccccc1
c. CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
d. CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12` (or equivalently identifies that compound: `CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C", "domain": "reproductive", "source_id": 634} | c1a9278e-69d9-56cb-ae3b-f903f8d95d41 | dmpkbench_admet_mpo_634 | ## Question
Which of the following four compounds is most likely to exhibit reproductive toxicity based on the public experimental data?
## Options
a. COc1cc(C2c3cc4c(cc3C(O)C(CO)C2C(=O)O)OCO4)cc(OC)c1OC
b. O=C([O-])C(O)C(O)C(=O)[O-]
c. C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
d. CC(=O)OCC(=O)C12N=C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C` (or equivalently identifies that compound: `CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C`). Different wor... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cn1c(=O)c2[nH]cnc2n(C)c1=O", "domain": "CYP2D6S", "source_id": 194} | 35d730d5-0586-5cd7-93cf-2e5655d6b30c | dmpkbench_admet_mpo_194 | ## 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. 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@H]2O)[C@](C)(O)C[C@@H](C)/... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cn1c(=O)c2[nH]cnc2n(C)c1=O` (or equivalently identifies that compound: `Cn1c(=O)c2[nH]cnc2n(C)c1=O`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COP(C)(=O)OC", "domain": "nephrotox", "source_id": 625} | f981a2b1-6d14-59de-b9f4-f581408ec62b | dmpkbench_admet_mpo_625 | ## Question
Which of the following four compounds is most likely to exhibit nephrotoxicity based on the public experimental data?
## Options
a. O=C(O)CN1CCN(CC(=O)O)CCN(C(CO)C(O)CO)CCN(CC(=O)O)CC1
b. COP(C)(=O)OC
c. C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
d. N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1
Select ... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COP(C)(=O)OC` (or equivalently identifies that compound: `COP(C)(=O)OC`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21", "domain": "PPBrat", "source_id": 528} | 8af81f19-0f77-58a4-b615-ce3735abb525 | dmpkbench_admet_mpo_528 | ## 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. C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
b. CC1(C)CN(Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3-c2ccc(F)cc2)CCO1
c. CCCN(CCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21` (or equivalently identifies that compound: `CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21`). Different wording and additional compatible f... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1", "domain": "CYP3A4I", "source_id": 210} | 78bc2741-9f8a-5e90-8abc-a06b56db7cb1 | dmpkbench_admet_mpo_210 | ## 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. C[C@H](Br)C(=O)N[C@H](CO)C(=O)O
b. O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NC(=O)NCc1ccccc1
c. CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1` (or equivalently identifies that compound: `CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12", "domain": "CLhepa_rat", "source_id": 88} | 4e9d9f16-b4b7-5b29-b579-da3a9a2d4412 | dmpkbench_admet_mpo_88 | ## 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. CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
b. CCC1(OC)CCN(c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)CC1
c. CC(C1CC1)N1Cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12` (or equivalently identifies that compound: `CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2", "domain": "HIA", "source_id": 298} | b65d9f21-dd34-59bf-b65b-6b75e390f361 | dmpkbench_admet_mpo_298 | ## 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. NC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](OC[C@@H]4O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]4N)[C@H]3O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2` (or equivalently identifies that compound: `Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1", "domain": "CLinvivo_mice", "source_id": 120} | 72df3807-456d-57b7-b9ac-d5d8362432ff | dmpkbench_admet_mpo_120 | ## 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. O=c1[nH]c(=O)n(Cc2cccc3ccccc23)nc1O
b. CC(C)CC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(N)CCCNC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1` (or equivalently identifies that compound: `CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1`). Different wording and additional compat... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "NC(=O)c1ccc[n+](CC=CC[n+]2ccc(C=NO)cc2)c1", "domain": "LD50rat", "source_id": 337} | 0f653fe9-74b7-5385-97d4-d98a2d471798 | dmpkbench_admet_mpo_337 | ## Question
Which of the following four compounds is most likely to exhibit an LD50 ≥500 mg/kg in rats based on the public experimental data?
## Options
a. O=C(CNc1ccc(Cl)cc1)NN=Cc1cccc(Br)c1
b. Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
c. NC(=O)c1cc[n+](CCC[n+]2ccc(C=NO)cc2)cc1
d. NC(=O)c1ccc[n+](CC=CC[n+]2ccc(C=NO)cc2)c1
... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `NC(=O)c1ccc[n+](CC=CC[n+]2ccc(C=NO)cc2)c1` (or equivalently identifies that compound: `NC(=O)c1ccc[n+](CC=CC[n+]2ccc(C=NO)cc2)c1`). Different wording and additional compatible facts a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN(C)Cc1c(Cc2cccc(N[S+]([O-])C(C)(C)C)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12", "domain": "CLhepa_monkey", "source_id": 73} | eee91809-2d47-5bc5-8e68-2a06c5153583 | dmpkbench_admet_mpo_73 | ## 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. CC1CC(CN2CCC(N3CCOCC3)CC2)CN(c2ccc(C#N)c3nccnc23)C1
b. CN(C)Cc1c(Cc2cccc(N[S+]([O-])C(C)(C)C)c2F)c(=O)oc2cc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN(C)Cc1c(Cc2cccc(N[S+]([O-])C(C)(C)C)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12` (or equivalently identifies that compound: `CN(C)Cc1c(Cc2cccc(N[S+]([O-])C(C)(C)C)c2F)c(=O)oc2cc(OC(=O)N(C)C)cc... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O", "domain": "CytotoxHuh7", "source_id": 255} | 52cade74-ace4-5b70-9f42-cd060bc322b6 | dmpkbench_admet_mpo_255 | ## 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. Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)C[S+]([O-])Cc3ccccc3)n2)cc1
b. Nc1ncnc2c1c(-c1ccc3ccccc3c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O` (or equivalently identifies that compound: `CCCN(C)c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1O`).... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Nc1ccc(Oc2ccc(N)c(N)c2)cc1", "domain": "SR-ATAD5", "source_id": 577} | 743a3da7-72c4-5f40-9372-e245099e8273 | dmpkbench_admet_mpo_577 | ## 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. CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
b. Cc1ncc([N+](=O)[O-])n1CCO
c. CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
d. Nc1ccc(Oc2ccc(N)c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Nc1ccc(Oc2ccc(N)c(N)c2)cc1` (or equivalently identifies that compound: `Nc1ccc(Oc2ccc(N)c(N)c2)cc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CSC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C", "domain": "BBB", "source_id": 16} | d26e2505-19e2-5ff7-885a-53bd26fcf1d7 | dmpkbench_admet_mpo_16 | ## 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. CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
b. CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1
c. CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
d. CSC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CSC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C` (or equivalently identifies that compound: `CSC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C`). Different wording a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1", "domain": "hERG", "source_id": 612} | 2018dc6f-fb3e-52b1-9296-6cf33900353e | dmpkbench_admet_mpo_612 | ## Question
Which of the following four compounds is most likely to exhibit hERG inhibition (IC50<=10uM) based on the public experimental data?
## Options
a. CC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2c(F)cccc2C(F)(F)F)CC1
b. COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
c. Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1` (or equivalently identifies that compound: `Cc1ccc2c(-c3nnc(SCCCN4CCc5cc6c(cc5CC4)OCCN6)n3C)cccc2n1`). Different wording and a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21", "domain": "CYP2D6S", "source_id": 193} | eab41cbb-6c30-5692-a201-25b781e1978a | dmpkbench_admet_mpo_193 | ## 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. CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
b. CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
c. CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21` (or equivalently identifies that compound: `CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21`). Different wording and additional compatible fac... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "N#Cc1cccnc1", "domain": "NR-AhR", "source_id": 381} | 58e9f401-f597-5d73-b812-fbac2fc3bb4b | dmpkbench_admet_mpo_381 | ## 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. C=CCSSCCC
b. N#Cc1cccnc1
c. Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1
d. C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
Select th... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `N#Cc1cccnc1` (or equivalently identifies that compound: `N#Cc1cccnc1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12", "domain": "HIA", "source_id": 295} | f74eb2f6-ede9-593c-9488-946bb98c70e2 | dmpkbench_admet_mpo_295 | ## 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. NCCC(O)(P(=O)(O)O)P(=O)(O)O
b. CC(C)[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
c. CN(N=O)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12` (or equivalently identifies that compound: `COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12`). Different wording and... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CN(C)CCCO/N=C1\\c2ccccc2-c2nc3c(CN(C)C)cccc3nc21", "domain": "CytotoxMRC5", "source_id": 269} | 948d932e-12c7-5904-b303-9b8caa602687 | dmpkbench_admet_mpo_269 | ## 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. CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN(C)C)cccc3nc21
b. Cc1cc(-c2ccccc2)cc(C)c1OCCCc1cc(COCCOCCOCCOCCNC(=O)Nc2ccc(Cc3ccc(NC(=O)NCCOCCOCCOCCOCc4cc(CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CN(C)CCCO/N=C1\\c2ccccc2-c2nc3c(CN(C)C)cccc3nc21` (or equivalently identifies that compound: `CN(C)CCCO/N=C1\\c2ccccc2-c2nc3c(CN(C)C)cccc3nc21`). Different wording and additional comp... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1", "domain": "NR-AhR", "source_id": 384} | 5cc028af-756d-5cc7-a4f0-e229b1c6c70a | dmpkbench_admet_mpo_384 | ## 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. Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
b. C=C(C#N)C(=O)OCC
c. CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1` (or equivalently identifies that compound: `Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl", "domain": "SR-HSE", "source_id": 584} | 8ce775b2-f369-5628-8c5a-3bc48f389614 | dmpkbench_admet_mpo_584 | ## 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. c1ccc(CNc2[nH]cnc3ncnc2-3)cc1
b. NC(CS)C(=O)O
c. CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
d. Nc1cc(Cl)c(-c... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl` (or equivalently identifies that compound: `Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13", "domain": "BBB", "source_id": 14} | 3ca1abcd-1b18-53d2-9cbf-6525d6ebf0fd | dmpkbench_admet_mpo_14 | ## 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. COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13
b. N=c1nc(N2CCCCC2)cc(N)n1O
c. CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
d. Clc1ccc(C(c2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13` (or equivalently identifies that compound: `COC1OC2OC3(CN4CCCCC4)C(O)CC(C2C)C13`). Different wording and additional compatible facts are allowed."... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC1CCC(C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1", "domain": "CLinvivo_rat", "source_id": 132} | a5a3599c-472c-566d-80bf-cd27064f0d63 | dmpkbench_admet_mpo_132 | ## 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. Cc1ccccc1Nc1nc2ccc(CC(=O)N3CC(F)CC3COC3CCC(C(=O)O)CC3)cc2o1
b. CC1CCC(C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
c. O=C1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC1CCC(C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1` (or equivalently identifies that compound: `CC1CCC(C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1`). Different wording and additional co... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1", "domain": "MATE1i", "source_id": 342} | 3c24bfe4-c34d-5497-bee6-1ebf1a8c6467 | dmpkbench_admet_mpo_342 | ## 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. CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
b. CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
c. CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
d. COc1ccc2cc(C(C)C(=O)O)ccc2c1
Select the co... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1` (or equivalently identifies that compound: `CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1`). Different wording and additional compatible facts are allow... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl", "domain": "CLinvivo_dog", "source_id": 93} | b8ae92ed-d186-5ddc-a7ee-73bdd4f1b06f | dmpkbench_admet_mpo_93 | ## 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. CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
b. COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
c. CCc1nc(OC)c(NC(=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl` (or equivalently identifies that compound: `COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl`). Different wording and additio... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1", "domain": "CYP2D6S", "source_id": 199} | 7fa14ff2-bf72-53bf-8649-8d1de32dd6e6 | dmpkbench_admet_mpo_199 | ## 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. NNc1nnc(NN)c2ccccc12
b. CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
c. COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
d. Nc1nc2ccc(OC(F)(F... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1` (or equivalently identifies that compound: `COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1`). Different wording and additional compatible facts are allowed.",
... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "c1csc(-c2ccc(-c3cccs3)s2)c1", "domain": "NR-AR", "source_id": 379} | 5b6a9d53-5b69-50a4-a237-1720ab13b1fc | dmpkbench_admet_mpo_379 | ## 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. CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
b. c1csc(-c2ccc(-c3cccs3)s2)c1
c. COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `c1csc(-c2ccc(-c3cccs3)s2)c1` (or equivalently identifies that compound: `c1csc(-c2ccc(-c3cccs3)s2)c1`). Different wording and additional compatible facts are allowed.",
"weight": ... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O", "domain": "LD50mice", "source_id": 326} | 74240dc3-016f-534c-8826-574a4517dd55 | dmpkbench_admet_mpo_326 | ## 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. Fc1ccc(CNCCNc2ccnc3cc(Cl)ccc23)c(F)c1
b. CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCC2(CC1)CNc1cc(F)ccc12
c. CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(O)C(NCCN)NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O` (or equivalently identifies that compound: `CCC(C... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1", "domain": "BCRPi", "source_id": 25} | 031e1d22-dca7-5438-ae47-0e93f5e3ccb5 | dmpkbench_admet_mpo_25 | ## 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. N#CC(=Cc1ccc(N2CCCCC2)o1)C(=O)Nc1ccc(Cl)cc1
b. COc1ccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC3(CC2)OCCO3)cc1
c. COc1ccc(C(=O)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1` (or equivalently identifies that compound: `O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccc([N+](=O)[O-])cc1`). Different wording and add... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1ccc2[nH]cc(CCNC(C)=O)c2c1", "domain": "DILT", "source_id": 281} | bfecb3d3-7d43-5448-b990-1c5f07a880d4 | dmpkbench_admet_mpo_281 | ## Question
Which of the following four compounds is most likely to exhibit drug-induced liver toxicity based on the public experimental data?
## Options
a. COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
b. O=C1CCC(=O)N1c1ccc(Cl)c(Cl)c1
c. CN=C(NC)NCc1ccccc1
d. COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Select the correct option and br... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1ccc2[nH]cc(CCNC(C)=O)c2c1` (or equivalently identifies that compound: `COc1ccc2[nH]cc(CCNC(C)=O)c2c1`). Different wording and additional compatible facts are allowed.",
"weigh... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "Brc1cncnc1-c1cccs1", "domain": "LD50mice", "source_id": 321} | 2fa43b3e-9e20-56f6-ba30-06c91ca861bd | dmpkbench_admet_mpo_321 | ## 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. O=C1CCCN2C(=N1)Oc1cc(Cl)ccc12
b. O=C1C(O)OCCN1CC(O)Cn1c([N+](=O)[O-])cnc1C(F)(F)F
c. CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
d. Brc1cncnc1-... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `Brc1cncnc1-c1cccs1` (or equivalently identifies that compound: `Brc1cncnc1-c1cccs1`). Different wording and additional compatible facts are allowed.",
"weight": 1
}
] | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C", "domain": "PgpI", "source_id": 531} | 56858149-133a-5e64-81b8-dda39ea0bbf7 | dmpkbench_admet_mpo_531 | ## 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. CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
b. c1ccc2nc(N3CCNCC3)ccc2c1
c. COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
d. CCC(COC(=O)c1cc(OC)c(OC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C` (or equivalently identifies that compound: `CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C`). Different wording and additional compat... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12", "domain": "NR-AR", "source_id": 372} | 49285a2c-0908-5963-86de-247ee4b58002 | dmpkbench_admet_mpo_372 | ## 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. CCCCNCC
b. C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
c. OC12N=C(c3ccccc3)... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12` (or equivalently identifies that compound: `C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1", "domain": "Caco2", "source_id": 212} | 6a255d63-62de-5ec2-8c29-dc20424d002c | dmpkbench_admet_mpo_212 | ## 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. Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
b. COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc1)CC2
c. COc1ccc(N(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1` (or equivalently identifies that compound: `Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1`). Different wording and a... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1", "domain": "CYP2D6S", "source_id": 196} | f0f840a8-e88f-50da-bfd3-29443254176a | dmpkbench_admet_mpo_196 | ## 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(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
b. CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
c. CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3cccc... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1` (or equivalently identifies that compound: `O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1`). Different wording and additional compatible facts... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2", "domain": "OATP2b1i", "source_id": 457} | ed1321eb-578e-5b4a-acb0-52d3ed33f154 | dmpkbench_admet_mpo_457 | ## 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. COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2
b. O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1
c. COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2` (or equivalently identifies that compound: `COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2`).... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", "domain": "NR-AR-LBD", "source_id": 367} | 6534c600-c51f-5a7e-a701-88417d256543 | dmpkbench_admet_mpo_367 | ## 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. OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
b. C[C@]12CCC(=O)C=C1CC[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO` (or equivalently identifies that compound: `C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO`... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21", "domain": "Ames", "source_id": 6} | f7992ad1-a297-54ec-8b24-7156d77ce02a | dmpkbench_admet_mpo_6 | ## Question
Which of the following four compounds is most likely to test positive in the Ames mutagenesis assay (Colonies >=2 fold) based on the public experimental data?
## Options
a. O=C(O)C1=CC(O)C(O)C(O)C1
b. O=C(O)CCC(=O)Nc1ccc(Cl)c(Cl)c1
c. CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
d. COc1cc(C)cc2c1C(=O)C=C(c1c(C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21` (or equivalently identifies that compound: `CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21`). Different wording and additional compatible facts are all... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12", "domain": "OATP1b3i", "source_id": 448} | 14be3727-1e28-5566-bba9-a09ed46a8938 | dmpkbench_admet_mpo_448 | ## 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. CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12` (or equivalently identifies that compound: `COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12`). Different wording... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)ccc3c2)[nH]1)C(C)C", "domain": "CytotoxHuh7", "source_id": 257} | d96427ed-1bd0-5818-bba9-a2e7c9a4bc56 | dmpkbench_admet_mpo_257 | ## 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=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1
b. COc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1
c. CC(C)(O)CC[C@@H](O)[C@](C)(O)[... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5c4)ccc3c2)[nH]1)C(C)C` (or equivalently identifies that compound: `COC(=O)N[... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "b", "answer_smiles": "CC(O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1", "domain": "MMS", "source_id": 351} | 313557e3-a0eb-5881-93c6-b83f1e5aa121 | dmpkbench_admet_mpo_351 | ## 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. Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
b. CC(O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (b) corresponding to SMILES `CC(O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1` (or equivalently identifies that compound: `CC(O)(Cn1ccc2cc([N+](=O)[O-])ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1`). Diffe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "d", "answer_smiles": "COc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5", "domain": "BCRPi", "source_id": 29} | becb97d1-900d-58b6-893d-590bfd5d4409 | dmpkbench_admet_mpo_29 | ## 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. COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
b. COC(=Cc1ccc(O)cc1)C(=O)NCC(O)c1ccc(O)cc1
c. CC1NC(=O)C2Cc3c([nH]... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (d) corresponding to SMILES `COc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5` (or equivalently identifies that compound: `COc1cc2c(=O)n(CCN(CC(F)(F)F)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5`). Different... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "a", "answer_smiles": "CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1", "domain": "nephrotox", "source_id": 626} | 114da403-8044-564d-af8c-aae852c6956b | dmpkbench_admet_mpo_626 | ## Question
Which of the following four compounds is most likely to exhibit nephrotoxicity based on the public experimental data?
## Options
a. CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1
b. CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
c. COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
d. CC... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (a) corresponding to SMILES `CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1` (or equivalently identifies that compound: `CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1`). Diffe... | ||
DMPKBench | QA | rubric | [] | [] | {"answer": "c", "answer_smiles": "CC(=O)NCC1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1", "domain": "CLinvivo_mice", "source_id": 119} | 8d484174-3e70-5209-813b-654c3a03de34 | dmpkbench_admet_mpo_119 | ## 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. Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
b. N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1
c. CC(=O)NCC1... | [
{
"criterion_id": "answer",
"description": "The agent's final answer selects the correct option (c) corresponding to SMILES `CC(=O)NCC1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1` (or equivalently identifies that compound: `CC(=O)NCC1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1`). Different wording and additiona... |
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DMPKBench
Edison packaging of the public DMPKBench subsets for agent evaluation.
Two Hugging Face configs (subsets), each with train / val / test splits at ≈70/15/15 (seeded shuffle, seed=42; remainder assigned to train):
| subset | train | val | test | total |
|---|---|---|---|---|
ADMET-MPO |
456 | 97 | 97 | 650 |
pk-interpretation |
71 | 14 | 14 | 99 |
Subsets
ADMET-MPO
Multiple-choice ADMET/MPO compound-selection questions from ADMET-MPO.json.
Each row asks which of four SMILES is most consistent with a public experimental assay outcome.
Graded with a single answer rubric criterion (correct option / SMILES).
params stores JSON domain, answer, answer_smiles, and source_id.
pk-interpretation
Open-answer PK curve interpretation questions derived from Result_Interpretation.json.
Options are hidden; agents must answer directly and explain using the provided PK data.
Graded with two rubric criteria (answer, explanation).
Schema (one row per question)
| column | notes |
|---|---|
uuid |
stable primary key |
question_id |
dmpkbench_admet_mpo_<id> or dmpkbench_result_interp_<id> |
provenance |
DMPKBench |
task_type |
QA |
grader_type |
rubric |
question |
full self-contained prompt |
input_files / data_storage_uris |
unused (empty) |
reference_file / reference_storage_uris |
unused (empty) |
params |
optional JSON (ADMET domain / gold letter / SMILES) |
rubric |
LLM-judge criteria |
Load
from datasets import load_dataset
admet = load_dataset("EdisonScientific/DMPKBench", "ADMET-MPO", split="test")
pk = load_dataset("EdisonScientific/DMPKBench", "pk-interpretation", split="test")
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