Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChiKey
VFVWDSFUZDAIHH-UHFFFAOYSA-N
Route Signature
1bfc3a7d8e0c6968db030ff7a94e63462f916c9c2a87e0eb7f80d01069f0d5d5
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_7085ff610c1db246ecd8e504",
"signature": "1bfc3a7d8e0c6968db030ff7a94e63462f916c9c2a87e0eb7f80d01069f0d5d5",
"contentHash": "d1ab124a6efc639129ebfc53b309e7cbb14f7a6ba711e4c184bb6f5946b4e684",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_724b7f80b5ffab0653765a29",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05867",
"moleculeId": "sa_d39cb0b39cfbe3f6ed6333ad",
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_d39cb0b39cfbe3f6ed6333ad",
"inchikey": "VFVWDSFUZDAIHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2891",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_d39cb0b39cfbe3f6ed6333ad",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d39cb0b39cfbe3f6ed6333ad",
"inchikey": "VFVWDSFUZDAIHH-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F"
},
"smiles": "N#Cc1cc(Br)c(OCC23CC4CC(CC(C4)C2)C3)cc1F",
"reactionStepId": "sa_5463898ff4d3269d08c5b492",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009667A1;0503;1816817\",\"rsmi\":\"CS(=O)(=O)O[CH2:9][C:10]12[CH2:11][CH:12]3[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]3)[CH2:18]1)[CH2:19]2.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:20]([Br:21])[cH:22]1>CC(C)(C)O.CS(C)=O.O.[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([O:8][CH2:9][C:10]23[CH2:11][CH:12]4[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]4)[CH2:18]2)[CH2:19]3)[c:20]([Br:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:9][C:10]12[CH2:11][CH:12]3[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]3)[CH2:18]1)[CH2:19]2.[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:20]([Br:21])[cH:22]1>CC(C)(C)O.CS(C)=O.O.[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([O:8][CH2:9][C:10]23[CH2:11][CH:12]4[CH2:13][CH:14]([CH2:15][CH:16]([CH2:17]4)[CH2:18]2)[CH2:19]3)[c:20]([Br:21])[cH:22]1\"}",
"reactionStep": {
"id": "sa_5463898ff4d3269d08c5b492",
"reactionHash": "6ad5d89cbd0a3462c43a8208923b8b7aec50ccbb09f398f7b249dc58e84b4e27"
},
"children": [
{
"id": "2892",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_a2f2d48e4c1805d927671ffd",
"parentId": "2891",
"isLeaf": false,
"molecule": {
"id": "sa_a2f2d48e4c1805d927671ffd",
"inchikey": "VRBUVHIMZUMFJA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2"
},
"smiles": "CS(=O)(=O)OCC12CC3CC(CC(C3)C1)C2",
"reactionStepId": "sa_8e8c15bf486ad2600b51ec24",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009667A1;0499;1816815\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]12[CH2:8][CH:9]3[CH2:10][CH:11]([CH2:12][CH:13]([CH2:14]3)[CH2:15]1)[CH2:16]2\"}",
"reactionStep": {
"id": "sa_8e8c15bf486ad2600b51ec24",
"reactionHash": "62730f4b0f8fd9b734dab67b6f4f592c7c2f91ad1ffeff3f20d0c370f6d7f53f"
},
"children": [
{
"id": "2893",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_abdcae763d17e7d52fb14924",
"parentId": "2892",
"isLeaf": true,
"molecule": {
"id": "sa_abdcae763d17e7d52fb14924",
"inchikey": "MDVGOOIANLZFCP-UHFFFAOYSA-N",
"smiles": "OCC12CC3CC(CC(C3)C1)C2"
},
"smiles": "OCC12CC3CC(CC(C3)C1)C2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2894",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "2892",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2895",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_771baf6426f1266f62aed962",
"parentId": "2891",
"isLeaf": false,
"molecule": {
"id": "sa_771baf6426f1266f62aed962",
"inchikey": "YESGAMVCLNWVKB-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(Br)c(O)cc1F"
},
"smiles": "N#Cc1cc(Br)c(O)cc1F",
"reactionStepId": "sa_930de5fe28f21866ad027ee8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160009667A1;0501;1816816\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[cH:9][cH:11]1>CC#N.O=S(=O)(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:9]([Br:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:10].[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[cH:9][cH:11]1>CC#N.O=S(=O)(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([OH:8])[c:9]([Br:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_930de5fe28f21866ad027ee8",
"reactionHash": "aa85f7f09ef1b827d32d375168c18bd193f3e366e999127fa535bfe2487de2f9"
},
"children": [
{
"id": "2896",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "2895",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2897",
"routeId": "sa_7085ff610c1db246ecd8e504",
"moleculeId": "sa_e05b5bb0d793dddc1b9dbc67",
"parentId": "2895",
"isLeaf": true,
"molecule": {
"id": "sa_e05b5bb0d793dddc1b9dbc67",
"inchikey": "REIVHYDACHXPNH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1F"
},
"smiles": "N#Cc1ccc(O)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}