Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2F)c2cc(OCC(N)=O)ccc2c1=O
InChiKey
ALSPCIWWEUTZJH-UHFFFAOYSA-N
Route Content Hash
0a8861516afddb6bee4e6e70de8ade22dc32a9d98509c8e57bd8a9ce23d8e5fc
Route Signature
15243ed8d15de45e0db9dbbf841b5ee7bfcd3d1674806d9227c2521a709597a8
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": "cmisc046f00n53odd70a2ob85",
"signature": "15243ed8d15de45e0db9dbbf841b5ee7bfcd3d1674806d9227c2521a709597a8",
"contentHash": "0a8861516afddb6bee4e6e70de8ade22dc32a9d98509c8e57bd8a9ce23d8e5fc",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046f00n43oddy3bryfa9",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00012",
"moleculeId": "w0s78wqu4et6ot2q2hybckpx",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w0s78wqu4et6ot2q2hybckpx",
"inchikey": "ALSPCIWWEUTZJH-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2F)c2cc(OCC(N)=O)ccc2c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc046g00n63oddg8x177le",
"routeId": "cmisc046f00n53odd70a2ob85",
"moleculeId": "w0s78wqu4et6ot2q2hybckpx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07034039B2;1892;719782\",\"rsmi\":\"I[CH2:13][C:14]([NH2:15])=[O:16].[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:17][c:18]2[c:19](-[c:20]2[c:21]([F:22])[cH:23][cH:24][cH:25][cH:26]2)[c:27]1[CH2:28][NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]>C1CCC2=NCCCN2CC1.CN(C)C=O.O>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][C:14]([NH2:15])=[O:16])[cH:17][c:18]2[c:19](-[c:20]2[c:21]([F:22])[cH:23][cH:24][cH:25][cH:26]2)[c:27]1[CH2:28][NH:29][C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36]\"}",
"molecule": {
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"inchikey": "ALSPCIWWEUTZJH-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2F)c2cc(OCC(N)=O)ccc2c1=O"
},
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{
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"metadata": "{\"ID\":\"US07034039B2;1890;719781\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[cH:10][cH:9][c:8]3[c:6](=[O:7])[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:23]([CH2:24][NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[c:15](-[c:16]4[c:17]([F:18])[cH:19][cH:20][cH:21][cH:22]4)[c:14]3[cH:13]2)cc1>C.CCO.[Pd]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][c:14]2[c:15](-[c:16]2[c:17]([F:18])[cH:19][cH:20][cH:21][cH:22]2)[c:23]1[CH2:24][NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US07034039B2;1888;719780\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39].O=C1c2ccccc2C(=O)[N:32]1[CH2:31][c:30]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22]1-[c:23]1[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]1>CCO.NN.O.O.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22](-[c:23]2[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]2)[c:30]1[CH2:31][NH:32][C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39]\"}",
"molecule": {
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"inchikey": "SSLGRMUKIJZCAA-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2F)c2cc(OCc3ccccc3)ccc2c1=O"
},
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US07034039B2;1886;719779\",\"rsmi\":\"Cl[CH2:31][c:30]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22]1-[c:23]1[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]1.[NH:32]1[C:33](=[O:34])[c:35]2[cH:36][cH:37][cH:38][cH:39][c:40]2[C:41]1=[O:42]>CN(C)C=O.O.[K]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22](-[c:23]2[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]2)[c:30]1[CH2:31][N:32]1[C:33](=[O:34])[c:35]2[cH:36][cH:37][cH:38][cH:39][c:40]2[C:41]1=[O:42]\"}",
"molecule": {
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"smiles": "CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)c(-c2ccccc2F)c2cc(OCc3ccccc3)ccc2c1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US07034039B2;1884;719778\",\"rsmi\":\"O=S(Cl)[Cl:32].O[CH2:31][c:30]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22]1-[c:23]1[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]1>Cc1ccccc1.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22](-[c:23]2[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]2)[c:30]1[CH2:31][Cl:32]\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US07034039B2;1882;719777\",\"rsmi\":\"O[C:31]([c:30]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22]1-[c:23]1[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]1)=[O:32]>C1CCOC1.CN(C)C=O.COCCOC.Cl.O=C(Cl)C(=O)Cl.B.[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22](-[c:23]2[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]2)[c:30]1[CH2:31][OH:32]\"}",
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"metadata": "{\"ID\":\"US07034039B2;1880;719776\",\"rsmi\":\"C[O:33][C:31]([c:30]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22]1-[c:23]1[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]1)=[O:32]>CO.Cl.O.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]2[c:22](-[c:23]2[c:24]([F:25])[cH:26][cH:27][cH:28][cH:29]2)[c:30]1[C:31](=[O:32])[OH:33]\"}",
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}