Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NC1CC(C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1)Oc1ccccc1
InChiKey
DNFMENQLTVOPCU-UHFFFAOYSA-N
Route Content Hash
3119afce5caecc656396adb15a88385d3f0e18f4145008ceb9b34043bb97b4f6
Route Signature
738164a08ac696a809e17e6804f308e43151b8aa72cb23b588d39b03fcdc99f9
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04ae012g3oddhff22428",
"signature": "738164a08ac696a809e17e6804f308e43151b8aa72cb23b588d39b03fcdc99f9",
"contentHash": "3119afce5caecc656396adb15a88385d3f0e18f4145008ceb9b34043bb97b4f6",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04ae012f3oddfp9ipyqc",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00038",
"moleculeId": "thp3yk8mcozouxpa8zc5st07",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "DNFMENQLTVOPCU-UHFFFAOYSA-N",
"smiles": "O=C(NC1CC(C(=O)Nc2ccc(Cl)cc2)CN(C(=O)c2cccc(-c3ccco3)c2)C1)Oc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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"metadata": "{\"ID\":\"US20160145251A1;0426;1881630\",\"rsmi\":\"Cl[C:2](=[O:1])[O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.[NH2:3][CH:4]1[CH2:5][CH:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[c:21]2[cH:22][c:23](-[c:24]3[cH:25][cH:26][cH:27][o:28]3)[cH:29][cH:30][cH:31]2)[CH2:32]1>CCN(CC)CC.ClCCl>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[c:21]2[cH:22][c:23](-[c:24]3[cH:25][cH:26][cH:27][o:28]3)[cH:29][cH:30][cH:31]2)[CH2:32]1)[O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20160145251A1;0376;1881611\",\"rsmi\":\"[N-]=[N+]=[N:1][CH:2]1[CH2:3][CH:4]([C:5](=[O:6])[NH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[CH2:15][N:16]([C:17](=[O:18])[c:19]2[cH:20][c:21](-[c:22]3[cH:23][cH:24][cH:25][o:26]3)[cH:27][cH:28][cH:29]2)[CH2:30]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][CH:2]1[CH2:3][CH:4]([C:5](=[O:6])[NH:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[CH2:15][N:16]([C:17](=[O:18])[c:19]2[cH:20][c:21](-[c:22]3[cH:23][cH:24][cH:25][o:26]3)[cH:27][cH:28][cH:29]2)[CH2:30]1\"}",
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"metadata": "{\"ID\":\"US20160145251A1;0374;1881610\",\"rsmi\":\"O[C:19](=[O:20])[c:21]1[cH:22][c:23](-[c:24]2[cH:25][cH:26][cH:27][o:28]2)[cH:29][cH:30][cH:31]1.[N-:1]=[N+:2]=[N:3][CH:4]1[CH2:5][CH:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[CH2:17][NH:18][CH2:32]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[N-:1]=[N+:2]=[N:3][CH:4]1[CH2:5][CH:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]2)[CH2:17][N:18]([C:19](=[O:20])[c:21]2[cH:22][c:23](-[c:24]3[cH:25][cH:26][cH:27][o:28]3)[cH:29][cH:30][cH:31]2)[CH2:32]1\"}",
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{
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"metadata": "{\"ID\":\"US20160145251A1;0372;1881609\",\"rsmi\":\"CC(C)(C)OC(=O)[N:6]1[CH2:5][CH:4]([N:3]=[N+:2]=[N-:1])[CH2:19][CH:8]([C:9](=[O:10])[NH:11][c:12]2[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]2)[CH2:7]1>ClCCl.O=C(O)C(F)(F)F>[N-:1]=[N+:2]=[N:3][CH:4]1[CH2:5][NH:6][CH2:7][CH:8]([C:9](=[O:10])[NH:11][c:12]2[cH:13][cH:14][c:15]([Cl:16])[cH:17][cH:18]2)[CH2:19]1\"}",
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"metadata": "{\"ID\":\"US20160145251A1;0370;1881608\",\"rsmi\":\"O[C:16]([CH:15]1[CH2:14][CH:10]([N:11]=[N+:12]=[N-:13])[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:26]1)=[O:17].[NH2:18][c:19]1[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)c1ccncc1.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([N:11]=[N+:12]=[N-:13])[CH2:14][CH:15]([C:16](=[O:17])[NH:18][c:19]2[cH:20][cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH2:26]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20160145251A1;0368;1881607\",\"rsmi\":\"C[O:18][C:16]([CH:15]1[CH2:14][CH:10]([N:11]=[N+:12]=[N-:13])[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:19]1)=[O:17]>CCOC(C)=O.CO.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([N:11]=[N+:12]=[N-:13])[CH2:14][CH:15]([C:16](=[O:17])[OH:18])[CH2:19]1\"}",
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