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 Content Hash
fef28eab96cb6c35fc16f7f81fd2716bde38745a308aa32f3a4fd9af4b6a287b
Route Signature
38b5ca034f73189acee4b93479421b643e2657895c6652e21732fbd032ecc86d
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzod004919ddkdyoituw",
"signature": "38b5ca034f73189acee4b93479421b643e2657895c6652e21732fbd032ecc86d",
"contentHash": "fef28eab96cb6c35fc16f7f81fd2716bde38745a308aa32f3a4fd9af4b6a287b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cp7002fa8dd3oo1hghv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08111",
"moleculeId": "fm9xbgojl2qlxxk1nxwfssj9",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fm9xbgojl2qlxxk1nxwfssj9",
"inchikey": "ANBOFAMRIWIOLB-UHFFFAOYSA-N",
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzoe004a19ddta4tko91",
"routeId": "cmisbzzod004919ddkdyoituw",
"moleculeId": "fm9xbgojl2qlxxk1nxwfssj9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "fm9xbgojl2qlxxk1nxwfssj9",
"inchikey": "ANBOFAMRIWIOLB-UHFFFAOYSA-N",
"smiles": "O=c1oc(-c2cccc(F)c2)nc2cccc(Cl)c12"
},
"children": [
{
"id": "cmisbzzoe004b19dd2nue03sy",
"routeId": "cmisbzzod004919ddkdyoituw",
"moleculeId": "hijhmceyyk6lt4gjn3xerah8",
"parentId": "cmisbzzoe004a19ddta4tko91",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "hijhmceyyk6lt4gjn3xerah8",
"inchikey": "KPQAITCTXLYZSP-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1C(=O)O)c1cccc(F)c1"
},
"children": [
{
"id": "cmisbzzoe004c19dd5ka2a0jm",
"routeId": "cmisbzzod004919ddkdyoituw",
"moleculeId": "lh32dk6244hx8vpepo5zzvco",
"parentId": "cmisbzzoe004b19dd2nue03sy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lh32dk6244hx8vpepo5zzvco",
"inchikey": "SZCPTRGBOVXVCA-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)c1C(=O)O"
},
"children": []
},
{
"id": "cmisbzzoe004d19ddcol0yij7",
"routeId": "cmisbzzod004919ddkdyoituw",
"moleculeId": "jka6fa3j242x5iwjtlc1f8uh",
"parentId": "cmisbzzoe004b19dd2nue03sy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jka6fa3j242x5iwjtlc1f8uh",
"inchikey": "SYVNVEGIRVXRQH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc(F)c1"
},
"children": []
}
]
}
]
}
}