Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1
InChiKey
LVCUOHPLVOJVPA-UHFFFAOYSA-N
Route Signature
df86aa888911dd2ac38e32afa924cbd9c40b7ceb23604c58f9a484e83fadd255
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_56583062f7c8b1412aa0d9b0",
"signature": "df86aa888911dd2ac38e32afa924cbd9c40b7ceb23604c58f9a484e83fadd255",
"contentHash": "350a060fc5d92f031067599c1c15a359a6caf713d2dae365e5caa1fef7ec76f0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1805a8120bc9be7a1a6a38b7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06815",
"moleculeId": "sa_f6537aa9030771fe842a0bf7",
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f6537aa9030771fe842a0bf7",
"inchikey": "LVCUOHPLVOJVPA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16048",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_f6537aa9030771fe842a0bf7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f6537aa9030771fe842a0bf7",
"inchikey": "LVCUOHPLVOJVPA-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1"
},
"smiles": "c1ccc(-c2cc(-n3ccc4ccccc43)c3ccccc3n2)cc1",
"reactionStepId": "sa_8aa4a5b9c88d1e14abcf996c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060128702A1;0529;358357\",\"rsmi\":\"Cl[c:13]1[c:12]2[c:7]([n:6][c:5](-[c:4]3[cH:3][cH:2][cH:1][cH:25][cH:24]3)[cH:23]1)[cH:8][cH:9][cH:10][cH:11]2.[nH:14]1[cH:15][cH:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]12>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4](-[c:5]2[n:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13](-[n:14]3[cH:15][cH:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]34)[cH:23]2)[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"Cl[c:13]1[c:12]2[c:7]([n:6][c:5](-[c:4]3[cH:3][cH:2][cH:1][cH:25][cH:24]3)[cH:23]1)[cH:8][cH:9][cH:10][cH:11]2.[nH:14]1[cH:15][cH:16][c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]12>CN(C)C=O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4](-[c:5]2[n:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13](-[n:14]3[cH:15][cH:16][c:17]4[cH:18][cH:19][cH:20][cH:21][c:22]34)[cH:23]2)[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_8aa4a5b9c88d1e14abcf996c",
"reactionHash": "3b8e17552e0f2c2219a3cfd7fdbcb6fe83be62571fe0a6b6e78eb861d87f47db"
},
"children": [
{
"id": "16049",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_b57572528eb48c18eb095e1b",
"parentId": "16048",
"isLeaf": false,
"molecule": {
"id": "sa_b57572528eb48c18eb095e1b",
"inchikey": "GLVDSTVYOFXBKT-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccc2)nc2ccccc12"
},
"smiles": "Clc1cc(-c2ccccc2)nc2ccccc12",
"reactionStepId": "sa_02c2afcd2cc1923d5f18a84f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060128702A1;0547;358361\",\"rsmi\":\"F[c:8]1[cH:7][cH:6][c:5](-[c:4]2[cH:3][c:2]([Cl:1])[c:17]3[c:12]([n:11]2)[cH:13][cH:14][cH:15][cH:16]3)[cH:10][cH:9]1>CN(C)C=O.FC(F)(F)c1cc[nH]n1.O=C(O)O.[K+].[K+]>[Cl:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[n:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12\"},\"mapped_reaction_smiles\":\"F[c:8]1[cH:7][cH:6][c:5](-[c:4]2[cH:3][c:2]([Cl:1])[c:17]3[c:12]([n:11]2)[cH:13][cH:14][cH:15][cH:16]3)[cH:10][cH:9]1>CN(C)C=O.FC(F)(F)c1cc[nH]n1.O=C(O)O.[K+].[K+]>[Cl:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[n:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12\"}",
"reactionStep": {
"id": "sa_02c2afcd2cc1923d5f18a84f",
"reactionHash": "3e5644cfab3937a58cbb9055bbe3424d63c0c36b487619e73ed1ad5183d0165f"
},
"children": [
{
"id": "16050",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_9bf77b1b35e3e9739b2e11dc",
"parentId": "16049",
"isLeaf": false,
"molecule": {
"id": "sa_9bf77b1b35e3e9739b2e11dc",
"inchikey": "GZXWYWQSLNOWGQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cc(Cl)c3ccccc3n2)cc1"
},
"smiles": "Fc1ccc(-c2cc(Cl)c3ccccc3n2)cc1",
"reactionStepId": "sa_82ace78c4948c99794f28e47",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060128702A1;0518;358356\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:8]([nH:7][c:6](-[c:5]3[cH:4][cH:3][c:2]([F:1])[cH:18][cH:17]3)[cH:16]1)[cH:9][cH:10][cH:11][cH:12]2>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]([Cl:15])[cH:16]2)[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:15].O=[c:14]1[c:13]2[c:8]([nH:7][c:6](-[c:5]3[cH:4][cH:3][c:2]([F:1])[cH:18][cH:17]3)[cH:16]1)[cH:9][cH:10][cH:11][cH:12]2>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]([Cl:15])[cH:16]2)[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_82ace78c4948c99794f28e47",
"reactionHash": "1da24dbee77b2150b2d71a876e89671ecdc557075d7754bbc783e5c46b8e1f9b"
},
"children": [
{
"id": "16051",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_c20f6c0323728f24a414da79",
"parentId": "16050",
"isLeaf": true,
"molecule": {
"id": "sa_c20f6c0323728f24a414da79",
"inchikey": "DDWQZZRJKTVNGX-UHFFFAOYSA-N",
"smiles": "O=c1cc(-c2ccc(F)cc2)[nH]c2ccccc12"
},
"smiles": "O=c1cc(-c2ccc(F)cc2)[nH]c2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16052",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "16050",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "16053",
"routeId": "sa_56583062f7c8b1412aa0d9b0",
"moleculeId": "sa_ec9495137cd7174c24138b0d",
"parentId": "16048",
"isLeaf": true,
"molecule": {
"id": "sa_ec9495137cd7174c24138b0d",
"inchikey": "SIKJAQJRHWYJAI-UHFFFAOYSA-N",
"smiles": "c1ccc2[nH]ccc2c1"
},
"smiles": "c1ccc2[nH]ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}