Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3
InChiKey
NAPIZKKETIUZJA-UHFFFAOYSA-N
Route Content Hash
838d8a1acbd505e423960368f86cea7570fd1a2f424b724ca9eafc1bb475f29a
Route Signature
474b6e446b7b8eea57f9a76c6de0de0611c805fa404dff5eafbcffcd4bff1738
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": "cmisc047900q93oddj65r873z",
"signature": "474b6e446b7b8eea57f9a76c6de0de0611c805fa404dff5eafbcffcd4bff1738",
"contentHash": "838d8a1acbd505e423960368f86cea7570fd1a2f424b724ca9eafc1bb475f29a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc047900q83oddapce5io5",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00103",
"moleculeId": "l162he8nc2tn7cjvbe53ikty",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "NAPIZKKETIUZJA-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc047a00qa3oddsuqmtd2m",
"routeId": "cmisc047900q93oddj65r873z",
"moleculeId": "l162he8nc2tn7cjvbe53ikty",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150315208A1;0231;1780160\",\"rsmi\":\"Cl[C:4]([CH:2]([CH3:1])[CH3:3])=[O:5].[NH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]3[c:13]([c:26]([Cl:27])[c:28]21)[CH2:14][CH2:15][N:16]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:24][CH2:25]3>Cc1ccccc1>[CH3:1][CH:2]([CH3:3])[C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]3[c:13]([c:26]([Cl:27])[c:28]21)[CH2:14][CH2:15][N:16]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:24][CH2:25]3\"}",
"molecule": {
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"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3"
},
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"metadata": "{\"ID\":\"US20150315208A1;0229;1780158\",\"rsmi\":\"O=[C:19]1[NH:18][c:17]2[c:15]([Cl:16])[c:12]3[c:11]([cH:23][c:22]2[CH2:21][CH2:20]1)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:14][CH2:13]3>C1CCOC1.CCO.O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([Cl:16])[c:17]3[c:22]([cH:23]2)[CH2:21][CH2:20][CH2:19][NH:18]3)[CH2:13][CH2:14]1\"}",
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},
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"metadata": "{\"ID\":\"US20150315208A1;0228;1780157\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([Cl:16])[c:17]3[c:23]([cH:24]2)[CH2:22][CH2:21][C:19](=[O:20])[NH:18]3)[CH2:13][CH2:14]1>C1COCCO1.CCN(CC)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([Cl:16])[c:17]3[c:23]([cH:24]2)[CH2:22][CH2:21][C:19](=[O:20])[NH:18]3)[CH2:13][CH2:14]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US20150315208A1;0292;1780204\",\"rsmi\":\"CCOC(=O)[N:11]1[CH2:10][CH2:9][c:8]2[c:7]([cH:6][c:5]3[c:16]([c:14]2[Cl:15])[NH:17][C:2](=[O:1])[CH2:3][CH2:4]3)[CH2:13][CH2:12]1>Cl.OCCO.[K+].[Na+].O.O>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][c:7]3[c:8]([c:14]([Cl:15])[c:16]2[NH:17]1)[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]3\"}",
"molecule": {
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"inchikey": "HBGCXADRSOOBBK-UHFFFAOYSA-N",
"smiles": "O=C1CCc2cc3c(c(Cl)c2N1)CCNCC3"
},
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{
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"metadata": "{\"ID\":\"US20150315208A1;0227;1780156\",\"rsmi\":\"CCO[C:17](=[O:18])/[CH:19]=[CH:20]/[c:21]1[c:15]([NH2:16])[c:13]([Cl:14])[c:10]2[c:9]([cH:22]1)[CH2:8][CH2:7][N:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:12][CH2:11]2>CO.ClC(Cl)Cl.O=[Pt]=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][c:9]2[c:10]([c:13]([Cl:14])[c:15]3[c:21]([cH:22]2)[CH2:20][CH2:19][C:17](=[O:18])[NH:16]3)[CH2:11][CH2:12]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20150315208A1;0226;1780155\",\"rsmi\":\"Br[c:8]1[cH:9][c:10]2[c:11]([c:22]([Cl:23])[c:24]1[NH2:25])[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7]>CC(=O)O.CC(=O)O.CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[cH:9][c:10]2[c:11]([c:22]([Cl:23])[c:24]1[NH2:25])[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]2\"}",
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{
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"metadata": "{\"ID\":\"US20150315208A1;0225;1780154\",\"rsmi\":\"O=C1CCC(=O)N1[Br:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][c:9]2[c:10]([c:13]([Cl:14])[c:15]([NH2:16])[cH:17][cH:19]2)[CH2:11][CH2:12]1>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][c:9]2[c:10]([c:13]([Cl:14])[c:15]([NH2:16])[c:17]([Br:18])[cH:19]2)[CH2:11][CH2:12]1\"}",
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{
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{
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}