Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1
InChiKey
GLDQTOBNYKAKFJ-UHFFFAOYSA-N
Route Signature
dd6a084ba629dfbf6734078ded9b48f9dff9d8e8a243d6c16cc2779d743881f0
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7306089c0489a6679e67dc44",
"signature": "dd6a084ba629dfbf6734078ded9b48f9dff9d8e8a243d6c16cc2779d743881f0",
"contentHash": "4b584bc3a5eaaca6ee1e8c80a499b66377e57c134768fed2e0e13a64fefe01d6",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_f9f240f1e67f76ccd380ee72",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00039",
"moleculeId": "sa_05639ff14b13d684fa244b1b",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_05639ff14b13d684fa244b1b",
"inchikey": "GLDQTOBNYKAKFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12175",
"routeId": "sa_7306089c0489a6679e67dc44",
"moleculeId": "sa_05639ff14b13d684fa244b1b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_05639ff14b13d684fa244b1b",
"inchikey": "GLDQTOBNYKAKFJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1"
},
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C)CC3)cc2)c(OCCCOC)c1",
"reactionStepId": "sa_4deee84559480ab93131109a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090203696A1;0496;748843\",\"rsmi\":\"O=[CH:22][c:21]1[cH:20][cH:19][c:18](-[c:17]2[c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:33][cH:32]2)[cH:31][cH:30]1.[NH:23]1[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.O=C(O)O.[Na+].[Na+]>[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][CH2:13][CH2:14][O:15][CH3:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([CH2:22][N:23]3[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"O=[CH:22][c:21]1[cH:20][cH:19][c:18](-[c:17]2[c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:33][cH:32]2)[cH:31][cH:30]1.[NH:23]1[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.O=C(O)O.[Na+].[Na+]>[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][CH2:13][CH2:14][O:15][CH3:16])[c:17](-[c:18]2[cH:19][cH:20][c:21]([CH2:22][N:23]3[CH2:24][CH2:25][N:26]([CH3:27])[CH2:28][CH2:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"reactionStep": {
"id": "sa_4deee84559480ab93131109a",
"reactionHash": "dc3f3518e4f2fa2584f124cbc003accf979729c6ddb6d8fb5547a3b89470c196"
},
"children": [
{
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"moleculeId": "sa_513cbf1b8d13aff0b62eb838",
"parentId": "12175",
"isLeaf": true,
"molecule": {
"id": "sa_513cbf1b8d13aff0b62eb838",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"smiles": "CN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "12177",
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"moleculeId": "sa_72a5e5aa3f8c31221251de35",
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"molecule": {
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"inchikey": "WQLFBPNCSUVMJN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(C=O)cc2)c(OCCCOC)c1"
},
"smiles": "CCOC(=O)CCc1ccc(-c2ccc(C=O)cc2)c(OCCCOC)c1",
"reactionStepId": "sa_63bc26e1734e4b0241281d4e",
"template": null,
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"reactionStep": {
"id": "sa_63bc26e1734e4b0241281d4e",
"reactionHash": "93d50c43493b665c1f9805aff25c57ba84721934dad5d4713b817924ae91c9db"
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"moleculeId": "sa_589b0f21efcb46a7a6b7abe3",
"parentId": "12177",
"isLeaf": false,
"molecule": {
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"smiles": "CCOC(=O)CCc1ccc(OS(=O)(=O)C(F)(F)F)c(OCCCOC)c1"
},
"smiles": "CCOC(=O)CCc1ccc(OS(=O)(=O)C(F)(F)F)c(OCCCOC)c1",
"reactionStepId": "sa_4cac486f129d0e85cde4133e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090203696A1;0494;748841\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])C(F)(F)F.[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][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:26][cH:27]1>CCN(CC)CC.ClCCl.Cl.N>[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][CH2:13][CH2:14][O:15][CH3:16])[c:17]([O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(N(c1ccccc1)[S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])C(F)(F)F.[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][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:26][cH:27]1>CCN(CC)CC.ClCCl.Cl.N>[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][CH2:13][CH2:14][O:15][CH3:16])[c:17]([O:18][S:19](=[O:20])(=[O:21])[C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"}",
"reactionStep": {
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"reactionHash": "c5f214771af8bb68e66a8a77de8bdefda829dd9191813e711a2dca7843bd6da8"
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"children": [
{
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"moleculeId": "sa_24bc5b50442cd9e5fcf68f54",
"parentId": "12178",
"isLeaf": true,
"molecule": {
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"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
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{
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"smiles": "CCOC(=O)CCc1ccc(O)c(OCCCOC)c1"
},
"smiles": "CCOC(=O)CCc1ccc(O)c(OCCCOC)c1",
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},
"smiles": "CCOC(=O)C=Cc1ccc(O)c(OCCCOC)c1",
"reactionStepId": "sa_12953a911c9adeff73e6d749",
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"metadata": "{\"annotations\":{\"ID\":\"US20090203696A1;0492;748839\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"O=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])cc1>C1CCOC1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16])[c:17]([OH:18])[cH:19][cH:20]1\"}",
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{
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},
{
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},
"smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1",
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},
{
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