Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChiKey
RQCORACZNLODFZ-UHFFFAOYSA-N
Route Content Hash
2d8e953db0c5b10be53ca3c9e2aa61228e0b13d73080905265e3d256a7634465
Route Signature
3f8a9bcf5f2ec507d982c7b12df5d78a11d6ee88706fe1681e7f92ae8ecc472d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004501pc19ddwwyp28l0",
"signature": "3f8a9bcf5f2ec507d982c7b12df5d78a11d6ee88706fe1681e7f92ae8ecc472d",
"contentHash": "2d8e953db0c5b10be53ca3c9e2aa61228e0b13d73080905265e3d256a7634465",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004401pb19dddbht6k9r",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03616",
"moleculeId": "bxqbxavp1z6bw9l7qyvpg3g1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bxqbxavp1z6bw9l7qyvpg3g1",
"inchikey": "RQCORACZNLODFZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004501pd19ddh4vuo1t5",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "bxqbxavp1z6bw9l7qyvpg3g1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239844A1;0516;1743862\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1>CCO.Cl.O.[K+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "bxqbxavp1z6bw9l7qyvpg3g1",
"inchikey": "RQCORACZNLODFZ-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisc004501pe19dd6o2v2x4s",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "syocp3r1pp081g0v04mq9h7t",
"parentId": "cmisc004501pd19ddh4vuo1t5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239844A1;0515;1743861\",\"rsmi\":\"Cl[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:8].[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1>CCN(CC)CC.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[NH:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[c:16]2[cH:17][cH:18][c:19]([Cl:20])[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "syocp3r1pp081g0v04mq9h7t",
"inchikey": "DZZGAKHXIYNPAC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisc004501pf19ddg7v84vnb",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "t5td3w8l4quvqvij1drwrcly",
"parentId": "cmisc004501pe19dd6o2v2x4s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t5td3w8l4quvqvij1drwrcly",
"inchikey": "KWFADUNOPOSMIJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc004501pg19ddhp7iib1i",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "uv1krfsxqtfd0yfbhuquznj5",
"parentId": "cmisc004501pe19dd6o2v2x4s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239844A1;0514;1743860\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1>Cl.Cl[Sn]Cl.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "uv1krfsxqtfd0yfbhuquznj5",
"inchikey": "BBUQOIDPQZFKKY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1"
},
"children": [
{
"id": "cmisc004601ph19ddk1y2p8ne",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "s38tqj9ml6s9j0if0kvqulie",
"parentId": "cmisc004501pg19ddhp7iib1i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150239844A1;0513;1743859\",\"rsmi\":\"Cl[C:2](=[O:1])[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[cH:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1>CCO.ClCCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "s38tqj9ml6s9j0if0kvqulie",
"inchikey": "CLFRUWPJQKSRRT-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc004601pi19dd5hicgywu",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "k0xfdig42b783zqulxc2z5rd",
"parentId": "cmisc004601ph19ddk1y2p8ne",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k0xfdig42b783zqulxc2z5rd",
"inchikey": "MVPPADPHJFYWMZ-UHFFFAOYSA-N",
"smiles": "Clc1ccccc1"
},
"children": []
},
{
"id": "cmisc004601pj19dd4m26brl6",
"routeId": "cmisc004501pc19ddwwyp28l0",
"moleculeId": "uu9eqnpa5qlkppl0q32c0usy",
"parentId": "cmisc004601ph19ddk1y2p8ne",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uu9eqnpa5qlkppl0q32c0usy",
"inchikey": "SKDHHIUENRGTHK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}