Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1
InChiKey
ZGCKGVWSUWDPFV-UHFFFAOYSA-N
Route Content Hash
076ce408b4e6bc32b08bb1daea21202300d11ecc6093f82ee39ec5083205e408
Route Signature
df35d3387a37515422cf9f961eec7ace03366da0454d997c7404245f5660d28a
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx0y01c6zfddnakjy5xn",
"signature": "df35d3387a37515422cf9f961eec7ace03366da0454d997c7404245f5660d28a",
"contentHash": "076ce408b4e6bc32b08bb1daea21202300d11ecc6093f82ee39ec5083205e408",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx0y01c5zfddmz3xyl2r",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02062",
"moleculeId": "gy7hvwr00vynkxjiq2s2xke5",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gy7hvwr00vynkxjiq2s2xke5",
"inchikey": "ZGCKGVWSUWDPFV-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx0z01c7zfdd63ld894i",
"routeId": "cmisbzx0y01c6zfddnakjy5xn",
"moleculeId": "gy7hvwr00vynkxjiq2s2xke5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0643;1383996\",\"rsmi\":\"Cl[C:24](=[O:25])[O:26][CH3:27].[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][NH:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36]1>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][N:16]([CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[C:24](=[O:25])[O:26][CH3:27])[cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]2)[cH:36]1\"}",
"molecule": {
"id": "gy7hvwr00vynkxjiq2s2xke5",
"inchikey": "ZGCKGVWSUWDPFV-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2ccccc2)C(=O)OC)c1"
},
"children": [
{
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"moleculeId": "uazzvm4tyms8orcqclmia89d",
"parentId": "cmisbzx0z01c7zfdd63ld894i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0621;1383984\",\"rsmi\":\"O=[CH:15][c:14]1[c:13](-[c:12]2[c:9]([O:10][CH3:11])[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:32]2)[cH:31][cH:30][c:25]([C:26]([F:27])([F:28])[F:29])[cH:24]1.[NH2:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH2:15][NH:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]2)[cH:32]1\"}",
"molecule": {
"id": "uazzvm4tyms8orcqclmia89d",
"inchikey": "GLVNXYQFHPAJFC-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCc2ccccc2)c1"
},
"children": [
{
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"moleculeId": "scuhpndx94kw11ec8ev0zmbh",
"parentId": "cmisbzx0z01c8zfddwe79ejy9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0544;1383948\",\"rsmi\":\"Br[c:13]1[c:14]([CH:15]=[O:16])[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1.CC1(C)OB([c:12]2[c:9]([O:10][CH3:11])[cH:8][cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:25]2)OC1(C)C>COCCOC.ClCCl.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][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]([O:10][CH3:11])[c:12](-[c:13]2[c:14]([CH:15]=[O:16])[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "scuhpndx94kw11ec8ev0zmbh",
"inchikey": "LMXMLQBNMPQWSL-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C=O)c1"
},
"children": [
{
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"routeId": "cmisbzx0y01c6zfddnakjy5xn",
"moleculeId": "sgasqmfbirflpuftzcby2lxa",
"parentId": "cmisbzx0z01cazfddv88zqjvd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0542;1383946\",\"rsmi\":\"Br[c:8]1[cH:7][c:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:22][cH:21][c:18]1[O:19][CH3:20].CC1(C)OB([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)OC1(C)C>CC(=O)O.CN(C)C=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([B:9]2[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]2)[c:18]([O:19][CH3:20])[cH:21][cH:22]1\"}",
"molecule": {
"id": "sgasqmfbirflpuftzcby2lxa",
"inchikey": "MNYSQPXCOWTNQR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": [
{
"id": "cmisbzx1001cezfddwtroqwh4",
"routeId": "cmisbzx0y01c6zfddnakjy5xn",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzx0z01cczfddlgmrroc3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzx1001cfzfddk98k32yw",
"routeId": "cmisbzx0y01c6zfddnakjy5xn",
"moleculeId": "wpy88dew8znm5uy8meidnfnl",
"parentId": "cmisbzx0z01cczfddlgmrroc3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0541;1383945\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([Br:9])[c:10]([O:11][CH3:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][c:8]([Br:9])[c:10]([O:11][CH3:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "wpy88dew8znm5uy8meidnfnl",
"inchikey": "SJYUPYFKRKUSLL-UHFFFAOYSA-N",
"smiles": "COC(=O)Cc1ccc(OC)c(Br)c1"
},
"children": [
{
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"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzx1001cfzfddk98k32yw",
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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},
{
"id": "cmisbzx1001cizfddu6fwp8hu",
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"metadata": null,
"molecule": {
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"inchikey": "POTVGQUUEQTPNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(=O)O)cc1Br"
},
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}
]
}
]
},
{
"id": "cmisbzx1001cdzfddghzixk0s",
"routeId": "cmisbzx0y01c6zfddnakjy5xn",
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"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0543;1383947\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"}",
"molecule": {
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"smiles": "O=Cc1cc(C(F)(F)F)ccc1Br"
},
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{
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}
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]
},
{
"id": "cmisbzx0z01cbzfddkbqazeqs",
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"smiles": "NCc1ccccc1"
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{
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"molecule": {
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"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
}
]
}
}