Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ccc(Cl)cc1-c1ccccc1-c1ccccc1OCc1ccccc1
InChiKey
KZDORHDJRFYDFU-UHFFFAOYSA-N
Route Content Hash
9b61dc9825e3ef8da8f842f99de2525ce9dac3c5e4478ca27a3e39442b4962c3
Route Signature
c708a8202a164f30fb87013c894f36923f7416dcbfe319297c7cfd8a8650bd15
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ti01225iddv63qn7vc",
"signature": "c708a8202a164f30fb87013c894f36923f7416dcbfe319297c7cfd8a8650bd15",
"contentHash": "9b61dc9825e3ef8da8f842f99de2525ce9dac3c5e4478ca27a3e39442b4962c3",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ti01215iddljdoym2m",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06429",
"moleculeId": "q43rvbvwo4abb4o8s8et8tsp",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "q43rvbvwo4abb4o8s8et8tsp",
"inchikey": "KZDORHDJRFYDFU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Cl)cc1-c1ccccc1-c1ccccc1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tj01235iddx1gn5lr3",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "q43rvbvwo4abb4o8s8et8tsp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235057A1;0465;398932\",\"rsmi\":\"Br[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:12][cH:11][c:9]([Cl:10])[cH:8]1.OB(O)[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1-[c:19]1[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30][cH:31][cH:32]1>CCO.CCOCC.Cc1ccccc1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[cH:11][c:12]1-[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1-[c:19]1[c:20]([O:21][CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "q43rvbvwo4abb4o8s8et8tsp",
"inchikey": "KZDORHDJRFYDFU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Cl)cc1-c1ccccc1-c1ccccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07tj01245iddgsxdwr2c",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "m2inkvln705wl5e2tfqk8y0a",
"parentId": "cmisc07tj01235iddx1gn5lr3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235057A1;0435;398920\",\"rsmi\":\"C[c:2]1cccc[cH:1]1.[OH:3][C:4](=[O:5])[c:6]1[c:7]([Br:8])[cH:9][c:10]([Cl:11])[cH:12][cH:13]1>O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([Br:8])[cH:9][c:10]([Cl:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "m2inkvln705wl5e2tfqk8y0a",
"inchikey": "BUKXFSIXDJSOCF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(Cl)cc1Br"
},
"children": [
{
"id": "cmisc07tj01265iddv5zq07pd",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "m7rw3ey7fo2avwfcx67bf0fw",
"parentId": "cmisc07tj01245iddgsxdwr2c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m7rw3ey7fo2avwfcx67bf0fw",
"inchikey": "YXFVVABEGXRONW-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc07tj01275iddbem08oiw",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "hjxz0l0r0go5ykowywx71nnp",
"parentId": "cmisc07tj01245iddgsxdwr2c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hjxz0l0r0go5ykowywx71nnp",
"inchikey": "USMQLFCVCDEXAK-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)cc1Br"
},
"children": []
}
]
},
{
"id": "cmisc07tj01255idd7mmz2frc",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "xjg1ws5tebfa57v9wvdklq2d",
"parentId": "cmisc07tj01235iddx1gn5lr3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235057A1;0323;398899\",\"rsmi\":\"Br[c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1-[c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22][cH:23]1.CC(C)O[B:2]([O:1]C(C)C)[O:3]C(C)C>C1CCOC1.CC(C)=O.CCOCC.Cl.O=C=O>[OH:1][B:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1-[c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "xjg1ws5tebfa57v9wvdklq2d",
"inchikey": "WWPOAKLHTKANSO-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1-c1ccccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07tk01285iddbkzd889a",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "jcggwoxnw4zoq21r1lwuwbdr",
"parentId": "cmisc07tj01255idd7mmz2frc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060235057A1;0320;398898\",\"rsmi\":\"Br[c:3]1[c:2]([Br:1])[cH:21][cH:20][cH:19][cH:18]1.OB(O)[c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][cH:16][cH:17]1>CCO.CCOCC.Cc1ccccc1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[Br:1][c:2]1[c:3](-[c:4]2[c:5]([O:6][CH2:7][c:8]3[cH:9][cH:10][cH:11][cH:12][cH:13]3)[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "jcggwoxnw4zoq21r1lwuwbdr",
"inchikey": "QSIYRQYHYXSGMQ-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1-c1ccccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07tk012a5iddn6d53tuv",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "rjos1n2ekgomxz0d3zxf42de",
"parentId": "cmisc07tk01285iddbkzd889a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rjos1n2ekgomxz0d3zxf42de",
"inchikey": "WQONPSCCEXUXTQ-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1Br"
},
"children": []
},
{
"id": "cmisc07tk012b5iddop7y9r3d",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "ubls8y7jtf136bm2ea1jqgub",
"parentId": "cmisc07tk01285iddbkzd889a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubls8y7jtf136bm2ea1jqgub",
"inchikey": "MCAIDINWZOCYQK-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1OCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07tk01295iddr63u2ohl",
"routeId": "cmisc07ti01225iddv63qn7vc",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc07tj01255idd7mmz2frc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
}
]
}
]
}
}