Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F
InChiKey
RVIMGMLFIPHCCB-UHFFFAOYSA-N
Route Content Hash
61ef052e3c89c206b21b93853d1a18fbeb315cf1dc66b60d331566d61a25d582
Route Signature
9cf256eed9fcf8cf77fd63d2e249a645dfa135811793fb4b77e696263941cba1
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0apq03327qdd3jpfc2m5",
"signature": "9cf256eed9fcf8cf77fd63d2e249a645dfa135811793fb4b77e696263941cba1",
"contentHash": "61ef052e3c89c206b21b93853d1a18fbeb315cf1dc66b60d331566d61a25d582",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0apq03317qdd1g5som9k",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01273",
"moleculeId": "xgz7u38rth382spdjwq5k8gw",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xgz7u38rth382spdjwq5k8gw",
"inchikey": "RVIMGMLFIPHCCB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0apr03337qddmffhnbzd",
"routeId": "cmisc0apq03327qdd3jpfc2m5",
"moleculeId": "xgz7u38rth382spdjwq5k8gw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0594;695404\",\"rsmi\":\"C[O:23][C:21]([C:20]1=[CH:24][c:11]2[cH:10][c:9](-[c:8]3[cH:7][c:5]([F:6])[c:4]([O:3][CH2:2][CH3:1])[cH:26][cH:25]3)[cH:14][cH:13][c:12]2[N:15]([CH:16]=[O:17])[CH2:18][CH2:19]1)=[O:22]>C1CCOC1.CCO.Cl.[Na+].O>[CH3:1][CH2:2][O:3][c:4]1[c:5]([F:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[N:15]([CH:16]=[O:17])[CH2:18][CH2:19][C:20]([C:21](=[O:22])[OH:23])=[CH:24]3)[cH:25][cH:26]1\"}",
"molecule": {
"id": "xgz7u38rth382spdjwq5k8gw",
"inchikey": "RVIMGMLFIPHCCB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3C=O)cc1F"
},
"children": [
{
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"moleculeId": "tyydgc545lxvhtqpbz7lqbhw",
"parentId": "cmisc0apr03337qddmffhnbzd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0584;695402\",\"rsmi\":\"O[CH:16]=[O:17].[CH3:1][CH2:2][O:3][c:4]1[c:5]([F:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[NH:15][CH2:18][CH2:19][C:20]([C:21](=[O:22])[O:23][CH3:24])=[CH:25]3)[cH:26][cH:27]1>C1CCOC1.CC(=O)O.O=COC=O>[CH3:1][CH2:2][O:3][c:4]1[c:5]([F:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[N:15]([CH:16]=[O:17])[CH2:18][CH2:19][C:20]([C:21](=[O:22])[O:23][CH3:24])=[CH:25]3)[cH:26][cH:27]1\"}",
"molecule": {
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"inchikey": "CEZIXZINLXBPCS-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3C=O)cc1F"
},
"children": [
{
"id": "cmisc0aps03357qdduhge6j77",
"routeId": "cmisc0apq03327qdd3jpfc2m5",
"moleculeId": "uwvzad4y9fmul8frd8xqlhyu",
"parentId": "cmisc0aps03347qdd4s74h1n9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0579;695401\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[c:12]2[c:11]([cH:10][c:9](-[c:8]3[cH:7][c:5]([F:6])[c:4]([O:3][CH2:2][CH3:1])[cH:25][cH:24]3)[cH:14][cH:13]2)[CH:23]=[C:18]([C:19](=[O:20])[O:21][CH3:22])[CH2:17][CH2:16]1>CCOC(C)=O.Cl.O=C(O)O.[Na+].[Na+].O>[CH3:1][CH2:2][O:3][c:4]1[c:5]([F:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[NH:15][CH2:16][CH2:17][C:18]([C:19](=[O:20])[O:21][CH3:22])=[CH:23]3)[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "ULGZLRHAJRMQMH-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3)cc1F"
},
"children": [
{
"id": "cmisc0aps03377qddkjjz09d2",
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"parentId": "cmisc0aps03357qdduhge6j77",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0579;695400\",\"rsmi\":\"Br[c:9]1[cH:10][c:11]2[c:12]([cH:13][cH:14]1)[N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24][C:25]([C:26](=[O:27])[O:28][CH3:29])=[CH:30]2.OB(O)O[c:8]1[cH:7][c:5]([F:6])[c:4]([O:3][CH2:2][CH3:1])[cH:32][cH:31]1>CCOC(C)=O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][c:4]1[c:5]([F:6])[cH:7][c:8](-[c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[N:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23][CH2:24][C:25]([C:26](=[O:27])[O:28][CH3:29])=[CH:30]3)[cH:31][cH:32]1\"}",
"molecule": {
"id": "duwsaqgcnww47l5fhh7y2g9m",
"inchikey": "YXAVAFHMSVYDFV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3C(=O)OC(C)(C)C)cc1F"
},
"children": [
{
"id": "cmisc0aps03387qddxnwu26je",
"routeId": "cmisc0apq03327qdd3jpfc2m5",
"moleculeId": "rxd5c72p0yoboe3gpi51f34j",
"parentId": "cmisc0aps03377qddkjjz09d2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YLCWQWDWETUGOE-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(OB(O)O)cc1F"
},
"children": []
},
{
"id": "cmisc0aps03397qddm1x6cpb7",
"routeId": "cmisc0apq03327qdd3jpfc2m5",
"moleculeId": "povp1gxh8u9w78tkef4cu5dm",
"parentId": "cmisc0aps03377qddkjjz09d2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0351;695358\",\"rsmi\":\"O=[C:6]1[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:23][CH2:22][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:8]2[c:7]1[cH:13][c:11]([Br:12])[cH:10][cH:9]2>C1CCOC1.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[CH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([Br:12])[cH:13]2)[N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]1\"}",
"molecule": {
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"inchikey": "YMTSCVINUXPQCM-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=Cc2cc(Br)ccc2N(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
"id": "cmisc0aps033a7qddeuy1kk20",
"routeId": "cmisc0apq03327qdd3jpfc2m5",
"moleculeId": "kmijtqyswtuet4vyahg5jr6i",
"parentId": "cmisc0aps03397qddm1x6cpb7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06936602B1;0349;695357\",\"rsmi\":\"CO[C:3]([O:2][CH3:1])=[O:4].[CH2:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[c:17]([cH:18][c:19]([Br:20])[cH:21][cH:22]2)[C:23]1=[O:24]>CC(C)(C)OC(=O)OC1=CCCN(C(=O)OC(C)(C)C)c2ccc(Br)cc21.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[c:16]2[c:17]([cH:18][c:19]([Br:20])[cH:21][cH:22]2)[C:23]1=[O:24]\"}",
"molecule": {
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"smiles": "COC(=O)C1CCN(C(=O)OC(C)(C)C)c2ccc(Br)cc2C1=O"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCCC(=O)c2cc(Br)ccc21"
},
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},
{
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"molecule": {
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]
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]
}
]
},
{
"id": "cmisc0aps03367qdd4uq5fje6",
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"molecule": {
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"smiles": "O=CO"
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]
}
]
}
}