Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](O)CONC(=O)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChiKey
ZYWKPZACNZQFED-JTQLQIEISA-N
Route Content Hash
9cfe0a7f67c8bae94c8865324f7a1971182ad54ffe378fb2dc59c816f4214e4d
Route Signature
2b0d8abbffa7b0c35a11f759372abcaaf4d1674c4dbf811a5c5d37b336a28f73
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": "cmisc047o00s53oddny15dcf3",
"signature": "2b0d8abbffa7b0c35a11f759372abcaaf4d1674c4dbf811a5c5d37b336a28f73",
"contentHash": "9cfe0a7f67c8bae94c8865324f7a1971182ad54ffe378fb2dc59c816f4214e4d",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc047n00s43odd4bqhb2u2",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00506",
"moleculeId": "zpu8zxuzmx57bsus1h2x5ixt",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zpu8zxuzmx57bsus1h2x5ixt",
"inchikey": "ZYWKPZACNZQFED-JTQLQIEISA-N",
"smiles": "C[C@H](O)CONC(=O)c1ccc2cncn2c1Nc1ccc(I)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc047p00s63oddkxv8w7ef",
"routeId": "cmisc047o00s53oddny15dcf3",
"moleculeId": "zpu8zxuzmx57bsus1h2x5ixt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07923456B2;0405;1067368\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[c:10]([NH:11][c:12]2[c:13]([F:14])[cH:15][c:16]([I:17])[cH:18][cH:19]2)[n:20]2[cH:21][n:22][cH:23][c:24]2[cH:25][cH:26]1.[CH3:1][C@H:2]([OH:3])[CH2:4][O:5][NH2:6]>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.Cl.On1nnc2ccccc21>[CH3:1][C@H:2]([OH:3])[CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]1[c:10]([NH:11][c:12]2[c:13]([F:14])[cH:15][c:16]([I:17])[cH:18][cH:19]2)[n:20]2[cH:21][n:22][cH:23][c:24]2[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "ZYWKPZACNZQFED-JTQLQIEISA-N",
"smiles": "C[C@H](O)CONC(=O)c1ccc2cncn2c1Nc1ccc(I)cc1F"
},
"children": [
{
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"molecule": {
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"smiles": "C[C@H](O)CON"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US07923456B2;0312;1067327\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[n:15]2[cH:16][n:17][cH:18][c:19]2[cH:20][cH:21]1>[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([I:12])[cH:13][cH:14]2)[n:15]2[cH:16][n:17][cH:18][c:19]2[cH:20][cH:21]1\"}",
"molecule": {
"id": "yk322ic46yunj94i0ofmfg1d",
"inchikey": "YFTJHXMDVHEEMS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2cncn2c1Nc1ccc(I)cc1F"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US07923456B2;0315;1067328\",\"rsmi\":\"Cl[c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:22][cH:21][c:20]2[n:16]1[cH:17][n:18][cH:19]2.[NH2:7][c:8]1[c:9]([F:10])[cH:11][c:12]([I:13])[cH:14][cH:15]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([I:13])[cH:14][cH:15]2)[n:16]2[cH:17][n:18][cH:19][c:20]2[cH:21][cH:22]1\"}",
"molecule": {
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},
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{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07923456B2;0306;1067325\",\"rsmi\":\"O=[CH:9][NH:10][CH2:11][c:12]1[n:8][c:6]([Cl:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13]1>CCOC(C)=O.Cc1ccccc1.ClOCl.[Na+].O.[P+5]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8]2[cH:9][n:10][cH:11][c:12]2[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "LHXRTDJUZZEEQH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2cncn2c1Cl"
},
"children": [
{
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"parentId": "cmisc047p00sa3odddjow2i0j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07923456B2;0345;1067337\",\"rsmi\":\"O[CH:12]=[O:13].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][c:9]([CH2:10][NH2:11])[cH:14][cH:15]1>CC(=O)OC(C)=O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][c:9]([CH2:10][NH:11][CH:12]=[O:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "XTUQHUQSYVMFJA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CNC=O)nc1Cl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07923456B2;0343;1067336\",\"rsmi\":\"[N-]=[N+]=[N:11][CH2:10][c:9]1[n:8][c:6]([Cl:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13][cH:12]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][c:9]([CH2:10][NH2:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "UHJGVTIBZRKJPK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CN)nc1Cl"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07923456B2;0341;1067335\",\"rsmi\":\"O[CH2:10][c:9]1[n:8][c:6]([Cl:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][cH:14]1.[N-:11]=[N+:12]=[N-:13]>CCOC(C)=O.CS(=O)(=O)Cl.ClCCl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][c:9]([CH2:10][N:11]=[N+:12]=[N-:13])[cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "COC(=O)c1ccc(CN=[N+]=[N-])nc1Cl"
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{
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"metadata": "{\"ID\":\"US07923456B2;0339;1067334\",\"rsmi\":\"CO[C:10]([c:9]1[n:8][c:6]([Cl:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13][cH:12]1)=[O:11]>C1CCOC1.CCO.B.[Ca+2].Cl.Cl.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[n:8][c:9]([CH2:10][OH:11])[cH:12][cH:13]1\"}",
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{
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{
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{
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}
]
}
}