Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F
InChiKey
YUOXGZGRQKGOHY-UHFFFAOYSA-N
Route Content Hash
945c59cfe3fcc9b4a326cf08169403f820cf364a728da6d26f552f3dcc9bc369
Route Signature
36ea9df7c833e0ca15f0d5378249638ec3512c05f674c88ba6b3ca3bf81b1574
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0axt04027qddqy08jaow",
"signature": "36ea9df7c833e0ca15f0d5378249638ec3512c05f674c88ba6b3ca3bf81b1574",
"contentHash": "945c59cfe3fcc9b4a326cf08169403f820cf364a728da6d26f552f3dcc9bc369",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axt04017qddj5m1gpp8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00201",
"moleculeId": "o84pwdudq3uufuqrbwtpq827",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "YUOXGZGRQKGOHY-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "o84pwdudq3uufuqrbwtpq827",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100112090A1;0292;872006\",\"rsmi\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH:8][c:18]2[c:12]([NH2:11])[cH:13][cH:14][c:15]([Cl:16])[n:17]2)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[cH:13][cH:14][c:15]([Cl:16])[n:17][c:18]23)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]\"}",
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},
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},
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"metadata": "{\"ID\":\"US20100112090A1;0292;872004\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[cH:13][cH:14][c:15]1[N+:16](=[O:17])[O-:18].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH2:8])[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]>CC#N.CCN(C(C)C)C(C)C.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH:8][c:9]2[n:10][c:11]([Cl:12])[cH:13][cH:14][c:15]2[N+:16](=[O:17])[O-:18])[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]\"}",
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{
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"metadata": "{\"ID\":\"US20100112090A1;0175;871941\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:5]([Cl:6])[cH:4][c:3]([O:2][CH3:1])[c:10]([O:11][CH2:12][c:13]2[c:14]([F:15])[c:16]([F:17])[cH:18][cH:19][c:20]2[O:21][CH3:22])[cH:9]1>Br[Ni]Br.C1CCOC1.CO.O=C(O)O.B.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH2:8])[cH:9][c:10]1[O:11][CH2:12][c:13]1[c:14]([F:15])[c:16]([F:17])[cH:18][cH:19][c:20]1[O:21][CH3:22]\"}",
"molecule": {
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"smiles": "COc1cc(Cl)c(N)cc1OCc1c(OC)ccc(F)c1F"
},
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{
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"metadata": "{\"ID\":\"US20100112090A1;0173;871940\",\"rsmi\":\"O=[N+:21]([OH:22])[O-:23].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:24]1>CC(=O)OC(C)=O.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[c:20]([N+:21](=[O:22])[O-:23])[cH:24]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20100112090A1;0171;871939\",\"rsmi\":\"Cl[CH2:11][c:10]1[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([F:7])[c:8]1[F:9].[OH:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1>CN(C)C=O.O.O=C(O)O.I.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([F:9])[c:10]1[CH2:11][O:12][c:13]1[c:14]([O:15][CH3:16])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1\"}",
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{
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{
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{
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}