Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2
InChiKey
AGGNLIHCEHJSIH-UHFFFAOYSA-N
Route Content Hash
7fe38b10ed29a215cf8cd89e0e194d798bdb5ff741a8f0bcc8c439e1b3f55a55
Route Signature
65f3991529523faa852061b103f31fa73c83135259828fb1492a4f82a8f79f7c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00o903yk19ddihd4vdrb",
"signature": "65f3991529523faa852061b103f31fa73c83135259828fb1492a4f82a8f79f7c",
"contentHash": "7fe38b10ed29a215cf8cd89e0e194d798bdb5ff741a8f0bcc8c439e1b3f55a55",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00o903yj19ddevrf3h30",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00504",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00oa03yl19ddrnpqsmed",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "ek9fq3cwpfgfwh5ksobdihl1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0492;1777208\",\"rsmi\":\"CCO[C:14]([C:11](Br)([CH3:12])[CH3:13])=[O:15].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:16])[c:9]([OH:10])[c:17]([Br:18])[cH:19]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]2[c:9]([c:17]([Br:18])[cH:19]1)[O:10][C:11]([CH3:12])([CH3:13])[C:14](=[O:15])[NH:16]2\"}",
"molecule": {
"id": "ek9fq3cwpfgfwh5ksobdihl1",
"inchikey": "AGGNLIHCEHJSIH-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c2c(c1)NC(=O)C(C)(C)O2"
},
"children": [
{
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"moleculeId": "qdh5ngasuwoohy8erva9j6e2",
"parentId": "cmisc00oa03yl19ddrnpqsmed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdh5ngasuwoohy8erva9j6e2",
"inchikey": "IOLQWGVDEFWYNP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C)Br"
},
"children": []
},
{
"id": "cmisc00oa03yn19ddji9g0rnu",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "xgvv2h2pnm0ksdynscy3hbmj",
"parentId": "cmisc00oa03yl19ddrnpqsmed",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0435;1777187\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][c:12]([Br:13])[c:10]1[OH:11]>CCO>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([NH2:9])[c:10]([OH:11])[c:12]([Br:13])[cH:14]1\"}",
"molecule": {
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"inchikey": "LRHGNERLFONKMO-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(N)c(O)c(Br)c1"
},
"children": [
{
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"moleculeId": "qnnt2b8voxvi96gvrw3nx7dc",
"parentId": "cmisc00oa03yn19ddji9g0rnu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0433;1777186\",\"rsmi\":\"Br[Br:9].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)O.O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([Br:9])[c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
"molecule": {
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"inchikey": "XFPYMWRIAIHLLX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1cc(Br)c(O)c([N+](=O)[O-])c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
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},
{
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"routeId": "cmisc00o903yk19ddihd4vdrb",
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"parentId": "cmisc00oa03yo19dd8t7si4sw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0431;1777185\",\"rsmi\":\"O[N+:9](=[O:10])[O-:11].[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:12]([OH:13])[cH:14][cH:15]1>CC(=O)O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([N+:9](=[O:10])[O-:11])[c:12]([OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "o9uznf3au5cyj6ec4rhivyja",
"inchikey": "SGMLLKMQYTWRJX-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1"
},
"children": [
{
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"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "eqahi2efueo20x65yifj9yx8",
"parentId": "cmisc00ob03yq19ddszhn02t4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307493A1;0429;1777184\",\"rsmi\":\"[CH3:1][CH2:2][S:3][c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1.OS(O[OH:5])=[O:4]>CCO.O.[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][cH:8][c:9]([OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "eqahi2efueo20x65yifj9yx8",
"inchikey": "QIFHJXTUYMXRID-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(O)cc1"
},
"children": [
{
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"parentId": "cmisc00ob03yr19ddlsuiyg1j",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20150307493A1;0427;1777183\",\"rsmi\":\"I[CH2:2][CH3:1].[SH:3][c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1>CC(C)=O.CCOC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][S:3][c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "pg6misu6a0h1c5wu6ue6h9m3",
"inchikey": "FMIHFTDZEIOVQX-UHFFFAOYSA-N",
"smiles": "CCSc1ccc(O)cc1"
},
"children": [
{
"id": "cmisc00ob03yv19ddmtzjt5na",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc00ob03yw19ddymd9ufop",
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"moleculeId": "j8jhp78oqgur24397n5fjd3o",
"parentId": "cmisc00ob03yt19ddox4tsc8w",
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"reactionHash": null,
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"molecule": {
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"inchikey": "BXAVKNRWVKUTLY-UHFFFAOYSA-N",
"smiles": "Oc1ccc(S)cc1"
},
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}
]
},
{
"id": "cmisc00ob03yu19ddpoeszlr4",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc00ob03yr19ddlsuiyg1j",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
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}
]
},
{
"id": "cmisc00ob03ys19dd44no091d",
"routeId": "cmisc00o903yk19ddihd4vdrb",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
}