Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCC1Oc2c(Cl)cc(Br)cc2C1O
InChiKey
IKXIOJXADQWNBY-UHFFFAOYSA-N
Route Content Hash
99331be4dff692f6dbf9d6890dc6263df400a73149fd054ebc429f503715d1a7
Route Signature
e7ca63053029e545f8259bc46c7a953fcce0f7e0739451249a5cafe90f514aaa
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": "cmisc0axq03zk7qddm4365d07",
"signature": "e7ca63053029e545f8259bc46c7a953fcce0f7e0739451249a5cafe90f514aaa",
"contentHash": "99331be4dff692f6dbf9d6890dc6263df400a73149fd054ebc429f503715d1a7",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axq03zj7qdd4fwpz9la",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00098",
"moleculeId": "c8z2txgdstz7fccn91luc9q6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c8z2txgdstz7fccn91luc9q6",
"inchikey": "IKXIOJXADQWNBY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC1Oc2c(Cl)cc(Br)cc2C1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0axq03zk7qddm4365d07",
"moleculeId": "c8z2txgdstz7fccn91luc9q6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221994A1;1081;1914720\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]1[O:11][c:12]2[c:13]([cH:14][c:15]([Br:16])[cH:17][c:18]2[Cl:19])[CH:20]1[OH:21]>CCN(CC)CC.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[O:11][c:12]2[c:13]([cH:14][c:15]([Br:16])[cH:17][c:18]2[Cl:19])[CH:20]1[OH:21]\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)NCC1Oc2c(Cl)cc(Br)cc2C1O"
},
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{
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
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{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160221994A1;1080;1914719\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][CH:3]1[O:4][c:5]2[c:6]([cH:7][c:8]([Br:9])[cH:10][c:11]2[Cl:12])[CH:13]1[OH:14]>CO.[Ni]>[NH2:1][CH2:2][CH:3]1[O:4][c:5]2[c:6]([cH:7][c:8]([Br:9])[cH:10][c:11]2[Cl:12])[CH:13]1[OH:14]\"}",
"molecule": {
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"inchikey": "TVSCNNQYEXJBIT-UHFFFAOYSA-N",
"smiles": "NCC1Oc2c(Cl)cc(Br)cc2C1O"
},
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{
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"metadata": "{\"ID\":\"US20160221994A1;1079;1914718\",\"rsmi\":\"CS(=O)(=O)O[CH2:4][CH:5]1[O:6][c:7]2[c:8]([cH:9][c:10]([Br:11])[cH:12][c:13]2[Cl:14])[CH:15]1[OH:16].[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.O.O=C(O)O.[K+].[K+].[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH:5]1[O:6][c:7]2[c:8]([cH:9][c:10]([Br:11])[cH:12][c:13]2[Cl:14])[CH:15]1[OH:16]\"}",
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},
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"metadata": "{\"ID\":\"US20160221994A1;1078;1914717\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH:7]1[O:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[Cl:16])[CH:17]1[OH:18]>CCN(CC)CC.ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH:7]1[O:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[Cl:16])[CH:17]1[OH:18]\"}",
"molecule": {
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"inchikey": "IPRCGCVWNWMVIR-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1Oc2c(Cl)cc(Br)cc2C1O"
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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{
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"moleculeId": "ltrfdk85tuvc9oqannvs73is",
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"metadata": "{\"ID\":\"US20160221994A1;1077;1914716\",\"rsmi\":\"O=C(O[OH:1])c1cccc(Cl)c1.[CH2:2]=[CH:3][CH:13]([c:6]1[c:5]([OH:4])[c:11]([Cl:12])[cH:10][c:8]([Br:9])[cH:7]1)[OH:14]>ClCCl.O.[K+].O>[OH:1][CH2:2][CH:3]1[O:4][c:5]2[c:6]([cH:7][c:8]([Br:9])[cH:10][c:11]2[Cl:12])[CH:13]1[OH:14]\"}",
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"smiles": "OCC1Oc2c(Cl)cc(Br)cc2C1O"
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{
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"metadata": "{\"ID\":\"US20160221994A1;1076;1914715\",\"rsmi\":\"Br[Mg][CH:2]=[CH2:1].[CH:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][c:10]([Cl:11])[c:12]1[OH:13]>>[CH2:1]=[CH:2][CH:3]([OH:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][c:10]([Cl:11])[c:12]1[OH:13]\"}",
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{
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"metadata": "{\"ID\":\"US20160221994A1;1075;1914714\",\"rsmi\":\"C1N2CN3CN1CN(C2)[CH2:2]3.[OH2:1].[cH:3]1[c:4]([OH:5])[c:6]([Cl:7])[cH:8][c:9]([Br:10])[cH:11]1>O=C(O)C(F)(F)F.O=S(=O)(O)O>[O:1]=[CH:2][c:3]1[c:4]([OH:5])[c:6]([Cl:7])[cH:8][c:9]([Br:10])[cH:11]1\"}",
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{
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}