Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C(=O)O)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1
InChiKey
RQSVBZSAYUYSIW-UHFFFAOYSA-N
Route Content Hash
f5c33b6f8a3193319191c8ee534924d72c74bbfeaa41f90bf98ddc8e285a8b10
Route Signature
bc3333f84b1dfea9af65ab3c18491717a27f2e36341b9b7021a0fff05f59b83c
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc084x028t5idd7za8dczz",
"signature": "bc3333f84b1dfea9af65ab3c18491717a27f2e36341b9b7021a0fff05f59b83c",
"contentHash": "f5c33b6f8a3193319191c8ee534924d72c74bbfeaa41f90bf98ddc8e285a8b10",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084x028s5iddhnf8g81l",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01704",
"moleculeId": "iia60htftl1fcvhnd06dkl4u",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "iia60htftl1fcvhnd06dkl4u",
"inchikey": "RQSVBZSAYUYSIW-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084y028u5iddk2jw5zrs",
"routeId": "cmisc084x028t5idd7za8dczz",
"moleculeId": "iia60htftl1fcvhnd06dkl4u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0123;1197837\",\"rsmi\":\"CC(C)(C)[O:5][C:3]([CH:2]([CH3:1])[c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][c:12]3[cH:13][cH:14][c:15]([Cl:16])[cH:17][c:18]3[C:19]2=[O:20])[cH:21][cH:22]1)=[O:4]>O=CO>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][c:12]3[cH:13][cH:14][c:15]([Cl:16])[cH:17][c:18]3[C:19]2=[O:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "RQSVBZSAYUYSIW-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0121;1197836\",\"rsmi\":\"CCO[C:23]([c:22]1[c:16]([CH2:15]Br)[cH:17][cH:18][c:19]([Cl:20])[cH:21]1)=[O:24].[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:25][cH:26]1>CCN(C(C)C)C(C)C.CCO>[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][cH:12][c:13]([N:14]2[CH2:15][c:16]3[cH:17][cH:18][c:19]([Cl:20])[cH:21][c:22]3[C:23]2=[O:24])[cH:25][cH:26]1\"}",
"molecule": {
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"smiles": "CC(C(=O)OC(C)(C)C)c1ccc(N2Cc3ccc(Cl)cc3C2=O)cc1"
},
"children": [
{
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"parentId": "cmisc084y028v5idd1awg5duo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0115;1197833\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][cH:11][c:10]([CH:2]([CH3:1])[C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[cH:16][cH:15]1>CCO.[Pd]>[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "DHIRHZUZKWDVJF-UHFFFAOYSA-N",
"smiles": "CC(C(=O)OC(C)(C)C)c1ccc(N)cc1"
},
"children": [
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"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0113;1197832\",\"rsmi\":\"O[C:3]([CH:2]([CH3:1])[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1)=[O:4].[OH:5][C:6]([CH3:7])([CH3:8])[CH3:9]>CCN=C=NCCCN(C)C.CN(C)c1ccccn1.Cl.ClCCl>[CH3:1][CH:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "HPKBCLYKCTVKHK-UHFFFAOYSA-N",
"smiles": "CC(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C(=O)O)c1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisc085002925iddes0byy5r",
"routeId": "cmisc084x028t5idd7za8dczz",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc084z028y5iddef8te0ka",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc084y028x5iddmjdop8ms",
"routeId": "cmisc084x028t5idd7za8dczz",
"moleculeId": "c62fdpw2xkv0y90jc77ngdfc",
"parentId": "cmisc084y028v5idd1awg5duo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083495A1;0119;1197835\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>ClCCCl.O=C(OOC(=O)c1ccccc1)c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][Br:9])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1\"}",
"molecule": {
"id": "c62fdpw2xkv0y90jc77ngdfc",
"inchikey": "WUHXRPSJBZFXMU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)ccc1CBr"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120083495A1;0117;1197834\",\"rsmi\":\"O[CH2:2][CH3:1].[OH:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1>CCOCC.O=S(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[cH:9][cH:10][c:11]([Cl:12])[cH:13]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(Cl)ccc1C"
},
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{
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"molecule": {
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"smiles": "CCO"
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{
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"molecule": {
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"inchikey": "CSAPESWNZDOAFU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Cl)cc1C(=O)O"
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},
{
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"smiles": "O=C1CCC(=O)N1Br"
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]
}
]
}
]
}
}