Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChiKey
LSZBZQRRTPPLDC-UHFFFAOYSA-N
Route Content Hash
c1f0af5671e24188ef5f9e7c213d658d8d6e5788cd5d6c07cfd5cbdb10b22d3c
Route Signature
7d3daa67de8ed21dc88da88c8a0750dbcde7fb0349ed157c21f284926bbd164a
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": "cmisc047c00qp3odd62nc3k4h",
"signature": "7d3daa67de8ed21dc88da88c8a0750dbcde7fb0349ed157c21f284926bbd164a",
"contentHash": "c1f0af5671e24188ef5f9e7c213d658d8d6e5788cd5d6c07cfd5cbdb10b22d3c",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc047c00qo3oddfocuapgt",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00121",
"moleculeId": "iuvm1oni25q3varq414dnlp9",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iuvm1oni25q3varq414dnlp9",
"inchikey": "LSZBZQRRTPPLDC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc047d00qq3odd6nnows1j",
"routeId": "cmisc047c00qp3odd62nc3k4h",
"moleculeId": "iuvm1oni25q3varq414dnlp9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110098352A1;0211;1044679\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][c:9]1[cH:8][c:7](-[c:6]2[c:5]([CH2:4][N:3]([CH2:2][CH3:1])[C:28](=[O:29])[O:30][CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[cH:27][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:20][cH:19]2)[c:16]([O:17][CH3:18])[cH:15][cH:14]1)=[O:12]>[Li+].O>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[OH:13])[cH:14][cH:15][c:16]2[O:17][CH3:18])[cH:19][cH:20][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:27]1)[C:28](=[O:29])[O:30][CH2:31][c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"}",
"molecule": {
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"inchikey": "LSZBZQRRTPPLDC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1"
},
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{
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"metadata": "{\"ID\":\"US20110098352A1;0211;1044678\",\"rsmi\":\"Cl[S:33]([CH3:34])(=[O:35])=[O:36].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:37][cH:38]2)[cH:39]1>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[cH:39]1\"}",
"molecule": {
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"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NS(C)(=O)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
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"molecule": {
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"metadata": "{\"ID\":\"US20110098352A1;0209;1044676\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1\"}",
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{
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"metadata": "{\"ID\":\"US20110098352A1;0208;1044675\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1\"}",
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},
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{
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{
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{
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{
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}