Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChiKey
KDMORBJDZDITCL-UHFFFAOYSA-N
Route Signature
a4f628c7f5f10eccfd44fd5844d9c537cfa31747f1d49380600decffc55df93f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_30c026e813047a59fc33f5e5",
"signature": "a4f628c7f5f10eccfd44fd5844d9c537cfa31747f1d49380600decffc55df93f",
"contentHash": "e3e7de5d66c8910db224753607bf27aa13adb380146e2e3bbe533aa7500eea20",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_deb73304153ccbb60f2d854b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00593",
"moleculeId": "sa_8ee164f57922815a5df4f381",
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_8ee164f57922815a5df4f381",
"inchikey": "KDMORBJDZDITCL-UHFFFAOYSA-N",
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13552",
"routeId": "sa_30c026e813047a59fc33f5e5",
"moleculeId": "sa_8ee164f57922815a5df4f381",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "KDMORBJDZDITCL-UHFFFAOYSA-N",
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C",
"reactionStepId": "sa_20805aa57f8f99e76653cbb7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060148858A1;1566;366935\",\"rsmi\":\"CC[O:31][C:29]([CH2:28][n:27]1[c:4](O)[c:3]([CH2:2][CH3:1])[cH:33][n:32]1)=[O:30].[OH:5][CH2:6][CH2:7][CH2:8][c:9]1[cH:10][n:11](-[c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[n:22][c:23]1[CH:24]([CH3:25])[CH3:26]>C1CCOC1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][c:9]2[cH:10][n:11](-[c:12]3[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]3)[n:22][c:23]2[CH:24]([CH3:25])[CH3:26])[n:27]([CH2:28][C:29](=[O:30])[OH:31])[n:32][cH:33]1\"},\"mapped_reaction_smiles\":\"CC[O:31][C:29]([CH2:28][n:27]1[c:4](O)[c:3]([CH2:2][CH3:1])[cH:33][n:32]1)=[O:30].[OH:5][CH2:6][CH2:7][CH2:8][c:9]1[cH:10][n:11](-[c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[n:22][c:23]1[CH:24]([CH3:25])[CH3:26]>C1CCOC1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][c:9]2[cH:10][n:11](-[c:12]3[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]3)[n:22][c:23]2[CH:24]([CH3:25])[CH3:26])[n:27]([CH2:28][C:29](=[O:30])[OH:31])[n:32][cH:33]1\"}",
"reactionStep": {
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"smiles": "CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCO"
},
"smiles": "CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCO",
"reactionStepId": "sa_d52cb3015055127bcc772872",
"template": null,
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"molecule": {
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},
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"reactionStepId": "sa_d7310c2453d4c9ad3d13c51e",
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},
"smiles": "CCOC(=O)/C=C/c1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C",
"reactionStepId": "sa_d9fe7df8ba3f2e3f134f47b2",
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{
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}
]
}
}