Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12
InChiKey
ANBOFAMRIWIOLB-UHFFFAOYSA-N
Route Signature
d941c301a8d57045de291fc0e265bf3482e61409937a4cff7a7a6679ab16d1c9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ddba710fd5e81dc7a48287fa",
"signature": "d941c301a8d57045de291fc0e265bf3482e61409937a4cff7a7a6679ab16d1c9",
"contentHash": "f698dd6f4c40661c4f5ff9f7def576a5688b7bded3346ad173275633d44c16e4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_9c962593008468cf652b8c99",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08111",
"moleculeId": "sa_b97d2fba26e76beea2624538",
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b97d2fba26e76beea2624538",
"inchikey": "ANBOFAMRIWIOLB-UHFFFAOYSA-N",
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8504",
"routeId": "sa_ddba710fd5e81dc7a48287fa",
"moleculeId": "sa_b97d2fba26e76beea2624538",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b97d2fba26e76beea2624538",
"inchikey": "ANBOFAMRIWIOLB-UHFFFAOYSA-N",
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12"
},
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12",
"reactionStepId": "sa_3e526362fab575dc2afaa900",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04363651;;102400\",\"rsmi\":\"O=[C:4]([c:5]1[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]1)[NH:12][c:13]1[c:14]([C:2](=[O:1])[OH:3])[c:15]([Cl:16])[cH:17][cH:18][cH:19]1>CC(=O)OC(C)=O>[O:1]=[c:2]1[o:3][c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[n:12][c:13]2[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19]2\"},\"mapped_reaction_smiles\":\"O=[C:4]([c:5]1[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]1)[NH:12][c:13]1[c:14]([C:2](=[O:1])[OH:3])[c:15]([Cl:16])[cH:17][cH:18][cH:19]1>CC(=O)OC(C)=O>[O:1]=[c:2]1[o:3][c:4](-[c:5]2[cH:6][c:7]([F:8])[cH:9][cH:10][cH:11]2)[n:12][c:13]2[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19]2\"}",
"reactionStep": {
"id": "sa_3e526362fab575dc2afaa900",
"reactionHash": "e9410d8ce7b6cabb00bb29cc10f14b4cd7afbcf1da0f0bb8708274c0767e6de9"
},
"children": [
{
"id": "8505",
"routeId": "sa_ddba710fd5e81dc7a48287fa",
"moleculeId": "sa_ecf1f020beb375fa840afbd0",
"parentId": "8504",
"isLeaf": false,
"molecule": {
"id": "sa_ecf1f020beb375fa840afbd0",
"inchikey": "KPQAITCTXLYZSP-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1C(=O)O)c1cccc(F)c1"
},
"smiles": "O=C(Nc1cccc(Cl)c1C(=O)O)c1cccc(F)c1",
"reactionStepId": "sa_646ca038e1460ced63323d2e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04363651;;102399\",\"rsmi\":\"Cl[C:12](=[O:13])[c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1.[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11]>CCN(CC)CC.ClCCl>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[NH:11][C:12](=[O:13])[c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:12](=[O:13])[c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1.[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11]>CCN(CC)CC.ClCCl>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[NH:11][C:12](=[O:13])[c:14]1[cH:15][c:16]([F:17])[cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_646ca038e1460ced63323d2e",
"reactionHash": "baf441eeb5d539635e89955876a5dd01c0e07e01ee5cebd0a825c07a8f9a2317"
},
"children": [
{
"id": "8506",
"routeId": "sa_ddba710fd5e81dc7a48287fa",
"moleculeId": "sa_27d21546a528afcacf06c9ca",
"parentId": "8505",
"isLeaf": true,
"molecule": {
"id": "sa_27d21546a528afcacf06c9ca",
"inchikey": "SYVNVEGIRVXRQH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc(F)c1"
},
"smiles": "O=C(Cl)c1cccc(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8507",
"routeId": "sa_ddba710fd5e81dc7a48287fa",
"moleculeId": "sa_136fb321f628e9c3c5dcde5e",
"parentId": "8505",
"isLeaf": true,
"molecule": {
"id": "sa_136fb321f628e9c3c5dcde5e",
"inchikey": "SZCPTRGBOVXVCA-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)c1C(=O)O"
},
"smiles": "Nc1cccc(Cl)c1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}