Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CC(c2cccc(C(=O)Nc3ccccc3)c2)Nc2ccc(C(=O)NS(C)(=O)=O)cc21
InChiKey
RNIPPNJNHCPBCY-UHFFFAOYSA-N
Route Content Hash
1ff20a67bdc5b06cc243a8163ddff209670a7f66f6ab9e954f2309b4d629cc9b
Route Signature
a7aa5c8566544b0986d4ce4ddd47883500699cae97ecb7135f701ab98b9a725c
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00b302he19ddfkzg87mi",
"signature": "a7aa5c8566544b0986d4ce4ddd47883500699cae97ecb7135f701ab98b9a725c",
"contentHash": "1ff20a67bdc5b06cc243a8163ddff209670a7f66f6ab9e954f2309b4d629cc9b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00b302hd19dd0hp43bpt",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01590",
"moleculeId": "k4lu43nafuo2wytgysco850l",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k4lu43nafuo2wytgysco850l",
"inchikey": "RNIPPNJNHCPBCY-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(c2cccc(C(=O)Nc3ccccc3)c2)Nc2ccc(C(=O)NS(C)(=O)=O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00b402hf19dds2srklaz",
"routeId": "cmisc00b302he19ddfkzg87mi",
"moleculeId": "k4lu43nafuo2wytgysco850l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08809369B2;0359;1500494\",\"rsmi\":\"O[C:26]([c:25]1[cH:24][cH:23][c:22]2[c:34]([cH:33]1)[C:2]([CH3:1])([CH3:3])[CH2:4][CH:5]([c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20]1)[NH:21]2)=[O:27].[NH2:28][S:29]([CH3:30])(=[O:31])=[O:32]>CN(C)C=O.O.O=C(n1ccnc1)n1ccnc1.[HH].[Na+]>[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([c:6]2[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[NH:28][S:29]([CH3:30])(=[O:31])=[O:32])[cH:33][c:34]21\"}",
"molecule": {
"id": "k4lu43nafuo2wytgysco850l",
"inchikey": "RNIPPNJNHCPBCY-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(c2cccc(C(=O)Nc3ccccc3)c2)Nc2ccc(C(=O)NS(C)(=O)=O)cc21"
},
"children": [
{
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"parentId": "cmisc00b402hf19dds2srklaz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08809369B2;0358;1500493\",\"rsmi\":\"CC[O:28][C:26]([c:25]1[cH:24][cH:23][c:22]2[c:30]([cH:29]1)[C:2]([CH3:1])([CH3:3])[CH2:4][CH:5]([c:6]1[cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20]1)[NH:21]2)=[O:27]>C1CCOC1.CO.Cl.O.[Na+].O>[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([c:6]2[cH:7][c:8]([C:9](=[O:10])[NH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20]2)[NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][c:30]21\"}",
"molecule": {
"id": "uk0sho71s7hnbw8xpnblww84",
"inchikey": "PFXSELONTUSUFH-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(c2cccc(C(=O)Nc3ccccc3)c2)Nc2ccc(C(=O)O)cc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08809369B2;0357;1500492\",\"rsmi\":\"O[C:15]([c:14]1[cH:13][c:12]([CH:11]2[NH:10][c:9]3[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:32][c:31]3[C:28]([CH3:29])([CH3:30])[CH2:27]2)[cH:26][cH:25][cH:24]1)=[O:16].[NH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[c:31]([cH:32]1)[C:28]([CH3:29])([CH3:30])[CH2:27][CH:11]([c:12]1[cH:13][c:14]([C:15](=[O:16])[NH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25][cH:26]1)[NH:10]2\"}",
"molecule": {
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"inchikey": "YZAIWCIDMUCAOP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cccc(C(=O)Nc3ccccc3)c1)N2"
},
"children": [
{
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"parentId": "cmisc00b402hi19ddq7ui6l7f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08809369B2;0356;1500491\",\"rsmi\":\"C[O:17][C:15]([c:14]1[cH:13][c:12]([CH:11]2[NH:10][c:9]3[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:26][c:25]3[C:22]([CH3:23])([CH3:24])[CH2:21]2)[cH:20][cH:19][cH:18]1)=[O:16]>C1CCOC1.CCOC(C)=O.Cl.O.[Li+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[c:25]([cH:26]1)[C:22]([CH3:23])([CH3:24])[CH2:21][CH:11]([c:12]1[cH:13][c:14]([C:15](=[O:16])[OH:17])[cH:18][cH:19][cH:20]1)[NH:10]2\"}",
"molecule": {
"id": "xjjoa6sbugapo4dogewf5qox",
"inchikey": "PINCLURKSBCVLK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cccc(C(=O)O)c1)N2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08809369B2;0424;1500531\",\"rsmi\":\"O=[CH:11][c:12]1[cH:13][c:14]([C:15](=[O:16])[O:17][CH3:18])[cH:19][cH:20][cH:21]1.[CH2:22]=[C:23]([CH3:24])[CH3:25].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:26][cH:27]1>CC#N.CCOC(C)=O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Yb+3]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[c:26]([cH:27]1)[C:23]([CH3:24])([CH3:25])[CH2:22][CH:11]([c:12]1[cH:13][c:14]([C:15](=[O:16])[O:17][CH3:18])[cH:19][cH:20][cH:21]1)[NH:10]2\"}",
"molecule": {
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"inchikey": "ISYSJNMWCJSPHM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cccc(C(=O)OC)c1)N2"
},
"children": [
{
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"molecule": {
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"smiles": "C=C(C)C"
},
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},
{
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"smiles": "CCOC(=O)c1ccc(N)cc1"
},
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},
{
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"smiles": "COC(=O)c1cccc(C=O)c1"
},
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}
]
}
]
},
{
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"molecule": {
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"smiles": "Nc1ccccc1"
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}
]
}
]
},
{
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"smiles": "CS(N)(=O)=O"
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]
}
}