Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChiKey
QYZPRZQUQNDNSL-UHFFFAOYSA-N
Route Content Hash
ab11272734fe1c84f3f5ed47088075e3c447a0d0e2795833b780e9d0d51b9e80
Route Signature
354fb5dc308d8755afa4d8277862772123af8fe7e88b3b6f194c8705ceff8aad
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc046700m53odd48owhq5h",
"signature": "354fb5dc308d8755afa4d8277862772123af8fe7e88b3b6f194c8705ceff8aad",
"contentHash": "ab11272734fe1c84f3f5ed47088075e3c447a0d0e2795833b780e9d0d51b9e80",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046700m43oddc94me16t",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00006",
"moleculeId": "rimic4npe5ug0urrss6izqu2",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rimic4npe5ug0urrss6izqu2",
"inchikey": "QYZPRZQUQNDNSL-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc046800m63oddas7rtflo",
"routeId": "cmisc046700m53odd48owhq5h",
"moleculeId": "rimic4npe5ug0urrss6izqu2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140288045A1;0596;1587107\",\"rsmi\":\"I[c:27]1[cH:26][c:4]([NH:5][CH2:6][C:7](=[O:8])[N:9]2[CH2:10][CH2:11][N:12]([CH:13]3[CH2:14][N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23]3)[CH2:24][CH2:25]2)[c:3]([O:2][CH3:1])[cH:34][c:32]1[Cl:33].[Zn+][CH:28]1[CH2:29][CH2:30][CH2:31]1>C1CCOC1.CC(=O)O.CC(=O)O.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Br.[Pd+2]>[CH3:1][O:2][c:3]1[c:4]([NH:5][CH2:6][C:7](=[O:8])[N:9]2[CH2:10][CH2:11][N:12]([CH:13]3[CH2:14][N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23]3)[CH2:24][CH2:25]2)[cH:26][c:27]([CH:28]2[CH2:29][CH2:30][CH2:31]2)[c:32]([Cl:33])[cH:34]1\"}",
"molecule": {
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},
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{
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{
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"metadata": "{\"ID\":\"US20140288045A1;0465;1587027\",\"rsmi\":\"CC[O:9][C:7]([CH2:6][NH:5][c:4]1[c:3]([O:2][CH3:1])[cH:15][c:13]([Cl:14])[c:11]([I:12])[cH:10]1)=[O:8]>C1CCOC1.O.O.[Li]O>[CH3:1][O:2][c:3]1[c:4]([NH:5][CH2:6][C:7](=[O:8])[OH:9])[cH:10][c:11]([I:12])[c:13]([Cl:14])[cH:15]1\"}",
"molecule": {
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"smiles": "COc1cc(Cl)c(I)cc1NCC(=O)O"
},
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"metadata": "{\"ID\":\"US20140288045A1;0464;1587026\",\"rsmi\":\"O=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:7][c:8]1[c:9]([O:10][CH3:11])[cH:12][c:13]([Cl:14])[c:15]([I:16])[cH:17]1>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][NH:7][c:8]1[c:9]([O:10][CH3:11])[cH:12][c:13]([Cl:14])[c:15]([I:16])[cH:17]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CNc1cc(I)c(Cl)cc1OC"
},
"children": [
{
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{
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"metadata": "{\"ID\":\"US20140288045A1;0463;1587025\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([O:2][CH3:1])[cH:11][c:9]([Cl:10])[c:7]([I:8])[cH:6]1>CC(=O)O.O.[Fe]>[CH3:1][O:2][c:3]1[c:4]([NH2:5])[cH:6][c:7]([I:8])[c:9]([Cl:10])[cH:11]1\"}",
"molecule": {
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"children": [
{
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"metadata": "{\"ID\":\"US20140288045A1;0462;1587024\",\"rsmi\":\"O=C1CCC(=O)N1[I:8].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[cH:7][cH:9][c:10]1[N+:11](=[O:12])[O-:13]>O=S(=O)(O)O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([I:8])[cH:9][c:10]1[N+:11](=[O:12])[O-:13]\"}",
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{
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{
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}