Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CN1CCOCC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F
InChiKey
YYDOKRGOMSJJFH-UHFFFAOYSA-N
Route Content Hash
566f0b56e1bdaadf8a9b231e732f28e51945845e357c8195a7a4ec9ae5dbc6ec
Route Signature
bdf52f82ea0574ad1a6b7edbe73695ec775c4c8d998d7e77d64c547d0261f23a
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": "cmisc0a8s01ah7qddzz98w7oq",
"signature": "bdf52f82ea0574ad1a6b7edbe73695ec775c4c8d998d7e77d64c547d0261f23a",
"contentHash": "566f0b56e1bdaadf8a9b231e732f28e51945845e357c8195a7a4ec9ae5dbc6ec",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a8s01ag7qddfyh5ynd2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01725",
"moleculeId": "u7pbe75f7ja5kxg44e4lj0fh",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u7pbe75f7ja5kxg44e4lj0fh",
"inchikey": "YYDOKRGOMSJJFH-UHFFFAOYSA-N",
"smiles": "O=C(CN1CCOCC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0a8s01ah7qddzz98w7oq",
"moleculeId": "u7pbe75f7ja5kxg44e4lj0fh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160263122A1;1690;1931755\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[NH:10][c:11]1[c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]2[cH:25][cH:26][c:27](-[c:28]3[c:29]([F:30])[cH:31][cH:32][cH:33][cH:34]3)[n:35][cH:36]2)[cH:37]1.[NH:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCN(CC)CC.CN(C)C=O.O.I.[K+]>[O:1]=[C:2]([CH2:3][N:4]1[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1)[NH:10][c:11]1[c:12]([O:13][C:14]([F:15])([F:16])[F:17])[cH:18][cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]2[cH:25][cH:26][c:27](-[c:28]3[c:29]([F:30])[cH:31][cH:32][cH:33][cH:34]3)[n:35][cH:36]2)[cH:37]1\"}",
"molecule": {
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"smiles": "O=C(CN1CCOCC1)Nc1cc(C(=O)Nc2ccc(-c3ccccc3F)nc2)ccc1OC(F)(F)F"
},
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{
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"isLeaf": true,
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{
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"metadata": "{\"ID\":\"US20160263122A1;1156;1931687\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][c:19]2[cH:20][cH:21][c:22](-[c:23]3[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]3)[n:30][cH:31]2)[cH:32]1>ClCCl.c1ccncc1>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[c:7]([O:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][c:19]2[cH:20][cH:21][c:22](-[c:23]3[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]3)[n:30][cH:31]2)[cH:32]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20160263122A1;1142;1931685\",\"rsmi\":\"Cl[c:18]1[cH:17][cH:16][c:15]([NH:14][C:12]([c:11]2[cH:10][cH:9][c:3]([O:4][C:5]([F:6])([F:7])[F:8])[c:2]([NH2:1])[cH:28]2)=[O:13])[cH:27][n:26]1.OB(O)[c:19]1[c:20]([F:21])[cH:22][cH:23][cH:24][cH:25]1>COCCOC.O.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([O:4][C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18](-[c:19]3[c:20]([F:21])[cH:22][cH:23][cH:24][cH:25]3)[n:26][cH:27]2)[cH:28]1\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20160263122A1;1138;1931684\",\"rsmi\":\"O[C:12]([c:11]1[cH:10][cH:9][c:3]([O:4][C:5]([F:6])([F:7])[F:8])[c:2]([NH2:1])[cH:22]1)=[O:13].[NH2:14][c:15]1[cH:16][cH:17][c:18]([Cl:19])[n:20][cH:21]1>CCN(C(C)C)C(C)C.CN(C)C=O>[NH2:1][c:2]1[c:3]([O:4][C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][c:11]([C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([Cl:19])[n:20][cH:21]2)[cH:22]1\"}",
"molecule": {
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"smiles": "Nc1cc(C(=O)Nc2ccc(Cl)nc2)ccc1OC(F)(F)F"
},
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{
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"molecule": {
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"smiles": "Nc1cc(C(=O)O)ccc1OC(F)(F)F"
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{
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"molecule": {
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"smiles": "Nc1ccc(Cl)nc1"
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}
]
},
{
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"smiles": "OB(O)c1ccccc1F"
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{
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"molecule": {
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"smiles": "O=C(Cl)CCl"
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]
}
]
}
}