prompt large_stringlengths 608 2.19k | completion stringclasses 3
values | metadata dict |
|---|---|---|
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "025ed5a021cbfffd19b23f90a1bd5bb73f10c372",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "cdb9be065f2ff4af6cc49f9d369655a49504643c",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0cd477b935e04d6fd727047df1fa03d6d06c7d21",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0409cb4cd222f1df47eeebcd8e1a6604de2c05be",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)CC[C... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0c3d0282eccfb65d4690726f8557ec885feabe2f",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)C... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "2e22d59347203308b7ba857c4dfc7a64ce2efaf4",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "85785455e9f5f2cc492af975bf32618e0a55fd72",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCCCCCC/C=C/C=C/C(=O)NCC(C)C</SMILES>
- known value: ... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "80a687c4e4b5384e4cf2790bc4e0e31704d39810",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is equilibrium in um. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>CC(=O)NCCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2</SMILES>
- known value: 226 um
- assay sys... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "ff80e39c7b07247a33645139360331644794b832",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.equilibrium.um",
"endpoint_family": "solubility",
"endpoint_subtype": "equilibrium",
"unit_basis": "um",
... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is equilibrium in um. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>CC(=O)NC1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(Cl)cc2)CC3)CC1</SMILES>
- known value: 198 um
- a... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "d8912f5d013aa40a6a85e8b2c345067bcd129bad",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.equilibrium.um",
"endpoint_family": "solubility",
"endpoint_subtype": "equilibrium",
"unit_basis": "um",
... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1</SMILES>
- known val... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "08fb5a0cd364192bdcd4cea3051a785c83b1a33c",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "08daa78a8daf61236d3a2d849f1b13d804e0ff79",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is equilibrium in ug_ml. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "1f9463566ea641ce8d9e871e9c18595319c4fb4b",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.equilibrium.ug_ml",
"endpoint_family": "solubility",
"endpoint_subtype": "equilibrium",
"unit_basis": "ug_m... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "04e2de649e353ccf2d7d0f2a4128814857cb4ebe",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O</SMILES>
- k... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "1159bc2edc0b045ca7d834246841553da9b3338f",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(=O)[O-].Oc1ccccc1.[Hg+]</SMILES>
- known value: 45... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0760bcc1f0676f6afee65fe5cc56f4cb8355cb50",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)c1ccc(O)cc1</SMILES>
- known value: 7 percent
-... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0aa9bb9bd0700da8dfce9141dbd4539d7f6efd52",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is peff in cm_min. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>CCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1</SMILES>
- known value: 0.0032... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "2fd8d65eade43a876a35582202ba05e5a463e043",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_permeability.peff.cm_min",
"endpoint_family": "intestinal_permeability",
"endpoint_subtype": "peff",
"unit_... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CNC[C@H](O)c1ccc(O)c(O)c1</SMILES>
- known value: 43.... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "86d4f435153f3ddfcbda449c7aaca176464838fc",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1</SMIL... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "7c57c56bc49b55b6d45ccc977b1ff77f2581aee6",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CNC[C@H](O)c1ccc(O)c(O)c1</SMILES>
- known value: 43.... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "1bac5c2d2839bdf973ed3ac5be06d5dcdc5003ba",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "1516ab028b1fdf7364c88e7e5991111ac0634c89",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "00455773d79644e2284536d687df859c9cc14d99",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)OCCC)... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "2471698739d89e25900b3f7ffd5945280d7f81e0",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC([14CH3])CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "12aff6f2f3e6a9e3fc3dacea8e9df4e106d045fc",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "64467241ab8227547abf3592b6ceb2edf405453a",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "2da4fe5951c2b37a1c6a736f195d6ec7e3bce582",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>N[C@H](Cc1ccccc1)C(=O)O</SMILES>
- known value: 25 pe... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0fa9673b3a90124a574be17e84329151cb06d9fb",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1</SMILES>
- known va... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "03e877995961f5b38c4547c75fbd6f828502b868",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1</SMILES>
- know... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "12daa9f72240625859d28fb3aa41d0afc5cbc98a",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(=O)Nc1ccccc1</SMILES>
- known value: 3.4 percent
-... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "77202b01160d3f591ffa544ed80672e595c5a161",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</SMILES>
-... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "6cc7c3f8035a391ea4c515c2aedeac7bd16733ba",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21</SMILES>
- known val... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "85e2a8661605dea6b4fdebefccc0dd5d58e8f85c",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0039f4c1a88009082c46c18d213f3e03abc3f6e9",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCCCCCCC/C=C\CCCCCCCC(=O)O</SMILES>
- known value: 57... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0181f915c2db2c9bd2a3fbcfb9404955b5b5e267",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is kinetic in um. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1</SMILES>
- known value: 54 um
-... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "403ca1d4058545d52205a86147c93fbd6e3a6d7a",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.kinetic.um",
"endpoint_family": "solubility",
"endpoint_subtype": "kinetic",
"unit_basis": "um",
"metric_... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is kinetic in um. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>CC1(C)CCN(Cc2ccc(N3CC(=O)NC4(CCN(c5cc(NCc6ccccc6)ncn5)CC4)C3)cn2)CC1</SMILES>
- known value: 44 ... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "381c0aaabc524c9092bf95b9cb28d71d2ad47b6d",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.kinetic.um",
"endpoint_family": "solubility",
"endpoint_subtype": "kinetic",
"unit_basis": "um",
"metric_... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "08a75de053f1de4c644633c791ee73f3b1d18667",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0b77075a583cf14223d6f7e52346d5c04a38f2bf",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0cc366c262cde50404250f21500e665c43f6d2b6",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is kinetic in ug_ml. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>O=[N+]([O-])c1cn2c(n1)OC(COCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2</SMILES>
- known value: 0.058 ... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "68ecf3520ccd23de594da606056ef1a65949b619",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.solubility.kinetic.ug_ml",
"endpoint_family": "solubility",
"endpoint_subtype": "kinetic",
"unit_basis": "ug_ml",
"m... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "fdcb0541d9b894b40260840097f8c2cf8d8d3ca4",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "58e318c3fa64efcc98a26adbe0984a9cbf1b8084",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC1=C2[N]3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "312a01fb72b8a294cb95cd170f16c6fd90597a48",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC1=C2[N]3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "4497f55cfef25dff95986efa7e272c9c46b5db73",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O</SMILES>
- k... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "e35b95e9b4e5f9df0d80e676da55efe45a2427c8",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is peff in cm_per_second. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12</SMILES>
- ... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "15936e4e329498cb187f5f1eed3f2c497f5a6694",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_permeability.peff.cm_per_second",
"endpoint_family": "intestinal_permeability",
"endpoint_subtype": "peff",
... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "806f846d5a6140bbb825292b88c0f4f75dbceeb6",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "950302f7e53df221ea2c947a7d9d49bd84e68255",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)C(=O)OCOC(=O)C1=C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "06be409daf4f9c8dba87aef99b928f0b5c281cb9",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "0da4184de7a273b7ccfb4be0bf0db22c4de7ff03",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "077b66bc3101c8bfd1145b1ed7459ccfe92dea4b",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O</SMILES... | (C) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "00cc5fb21a917d5f54cd4249eb1363b6305d07fe",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is peff in 1e-6_cm_per_second. Classify transfer when values are within 2-fold / at least 5-fold apart.
Molecule A (retrieved measurement)
- <SMILES>COc1ccc(/C=C/CCO)cc1OC</SMILES>
- known value: 16.38 1e-6_cm_per_second
- assay sys... | (A) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "00a50789f7094c4ef152d0f3cef69c8ae2b51a59",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_permeability.peff.1e-6_cm_per_second",
"endpoint_family": "intestinal_permeability",
"endpoint_subtype": "pef... |
You are comparing two molecules for an intestinal absorption (Fa) assay.
The endpoint is fraction_absorbed in percent. Classify transfer when values are within 10 percentage points / at least 30 percentage points apart.
Molecule A (retrieved measurement)
- <SMILES>CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c... | (B) | {
"schema_version": "assay_transfer_soft_evidence_v4",
"candidate_id": "fedce07af8b6c9412ea132f74b4b659a73f5073d",
"split": "train",
"assay_concept": "Fa",
"canonical_endpoint_key": "q2.intestinal_absorption.fraction_absorbed.percent",
"endpoint_family": "intestinal_absorption",
"endpoint_subtype": "fract... |
End of preview. Expand in Data Studio
Assay Transfer Soft Intern
Intern-formatted V4 assay-transfer examples with empirical soft supervision over three outcomes: transfer, not transfer, and ambiguous.
Each row has exactly three top-level fields:
prompt: the assay-transfer MCQA prompt with A/B/C choices;completion: the parenthesized modal choice(A),(B), or(C); andmetadata: audit fields plustarget_distribution.
metadata.target_distribution contains float32 transfer, nontransfer, and
ambiguous fractions derived from the complete query-record vote counts. Training should
use this distribution rather than treating completion as a one-hot target. A unique
distribution argmax determines the completion; exact maximum ties serialize as (C).
Retrieval and query structures use deterministic original-source SMILES wrapped in
<SMILES>...</SMILES>. Canonical SMILES remain available in metadata.
Splits
| Split | Rows | Membership |
|---|---|---|
| train | 1,038,806 | All eligible hard- and no-majority candidates |
| validation | 2,000 | Frozen hard A/B benchmark |
| test | 2,000 | Frozen hard A/B benchmark |
Validation and test candidate IDs, binary labels, ordering, and completions exactly match the prior binary V4-on-canonical-V3 dataset. Only prompt presentation and soft-target metadata are extended.
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