Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1
InChiKey
IWLPEIKCALORHF-UHFFFAOYSA-N
Route Content Hash
25acf60382382f80a32ac0d88d276d7585ac738b91f2e657102225b00662540c
Route Signature
95e9e5b8eed8cd28b10243728797f6ef1a722ccb140d8794d6d261ee10fb6183
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": "cmisc04as01413odd0hkgtrto",
"signature": "95e9e5b8eed8cd28b10243728797f6ef1a722ccb140d8794d6d261ee10fb6183",
"contentHash": "25acf60382382f80a32ac0d88d276d7585ac738b91f2e657102225b00662540c",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04as01403oddy6p349g3",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00365",
"moleculeId": "ylezilx8l830ose35wcj537c",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "IWLPEIKCALORHF-UHFFFAOYSA-N",
"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "ylezilx8l830ose35wcj537c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09181186B2;0763;1689549\",\"rsmi\":\"CC[O:10][C:8]([CH2:7][CH2:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:35][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:11]1)=[O:9]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][CH2:7][C:8](=[O:9])[OH:10])[cH:11][c:12]([O:13][CH2:14][c:15]2[n:16][c:17]([CH2:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:23](-[c:24]3[c:25]([F:26])[cH:27][cH:28][c:29]([O:30][CH3:31])[cH:32]3)[cH:33][cH:34]2)[cH:35]1\"}",
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"smiles": "COc1cc(CCC(=O)O)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
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"metadata": "{\"ID\":\"US09181186B2;0761;1689548\",\"rsmi\":\"Cl[CH2:12][c:13]1[n:14][c:15]([CH2:16][C:17]([CH3:18])([CH3:19])[CH3:20])[c:21](-[c:22]2[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]2)[cH:31][cH:32]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([OH:11])[cH:33][c:34]([O:35][CH3:36])[cH:37]1>CC#N.CCOC(C)=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[n:14][c:15]([CH2:16][C:17]([CH3:18])([CH3:19])[CH3:20])[c:21](-[c:22]3[c:23]([F:24])[cH:25][cH:26][c:27]([O:28][CH3:29])[cH:30]3)[cH:31][cH:32]2)[cH:33][c:34]([O:35][CH3:36])[cH:37]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CCc1cc(OC)cc(OCc2ccc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1"
},
"children": [
{
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{
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"metadata": "{\"ID\":\"US09181186B2;0725;1689532\",\"rsmi\":\"CS(=O)(=O)[Cl:11].O[CH2:10][c:9]1[cH:8][cH:7][c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[c:13]([CH2:14][C:15]([CH3:16])([CH3:17])[CH3:18])[n:12]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][Cl:11])[n:12][c:13]2[CH2:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]([F:20])[cH:21][cH:22]1\"}",
"molecule": {
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"smiles": "COc1ccc(F)c(-c2ccc(CCl)nc2CC(C)(C)C)c1"
},
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"metadata": "{\"ID\":\"US09181186B2;0661;1689503\",\"rsmi\":\"CC(C)(C)[Si](c1ccccc1)(c1ccccc1)[O:16][CH2:15][c:14]1[n:13][c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:22][cH:21][c:19]2[F:20])[cH:18][cH:17]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O.F>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([CH2:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH2:15][OH:16])[cH:17][cH:18]2)[c:19]([F:20])[cH:21][cH:22]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US09181186B2;0659;1689502\",\"rsmi\":\"Cl[Mg][CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35].Cl[c:30]1[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:39][cH:38][c:36]2[F:37])[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29]1>C1CCOC1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOCC.Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29][c:30]2[CH2:31][C:32]([CH3:33])([CH3:34])[CH3:35])[c:36]([F:37])[cH:38][cH:39]1\"}",
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{
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"metadata": "{\"ID\":\"US09181186B2;0657;1689501\",\"rsmi\":\"Cl[Si:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[C:25]([CH3:26])([CH3:27])[CH3:28].[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][OH:11])[n:29][c:30]2[Cl:31])[c:32]([F:33])[cH:34][cH:35]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([CH2:10][O:11][Si:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[C:25]([CH3:26])([CH3:27])[CH3:28])[n:29][c:30]2[Cl:31])[c:32]([F:33])[cH:34][cH:35]1\"}",
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"metadata": "{\"ID\":\"US09181186B2;0655;1689500\",\"rsmi\":\"CO[C:11]([c:10]1[n:9][c:7]([Cl:8])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17][c:15]2[F:16])[cH:14][cH:13]1)=[O:12]>C1CCOC1.CCO.Cl.O=C(O)O.B.[Ca+2].Cl.Cl.[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([Cl:8])[n:9][c:10]([CH2:11][OH:12])[cH:13][cH:14]2)[c:15]([F:16])[cH:17][cH:18]1\"}",
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}