Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCCOC4CCCCO4)n3)cc2C=O)OC1(C)C
InChiKey
OCOIZEOEFHNMMZ-UHFFFAOYSA-N
Route Signature
6131776e401fa34811b2db5d21cdb57724e8726dcfd300f3e99085123c342d0f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a752d870385a76dff2f0e2bd",
"signature": "6131776e401fa34811b2db5d21cdb57724e8726dcfd300f3e99085123c342d0f",
"contentHash": "878edfc7f20227a829140aaec3d1cb8d91dd0825865cd557dc220cd43701e757",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3610ba2c011fdc6a3b2af00e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09808",
"moleculeId": "sa_225f25a390805a3a31658614",
"smiles": "CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCCOC4CCCCO4)n3)cc2C=O)OC1(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_225f25a390805a3a31658614",
"inchikey": "OCOIZEOEFHNMMZ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCCOC4CCCCO4)n3)cc2C=O)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16682",
"routeId": "sa_a752d870385a76dff2f0e2bd",
"moleculeId": "sa_225f25a390805a3a31658614",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_225f25a390805a3a31658614",
"inchikey": "OCOIZEOEFHNMMZ-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCCOC4CCCCO4)n3)cc2C=O)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(Oc3ccc(C#N)c(OCCOC4CCCCO4)n3)cc2C=O)OC1(C)C",
"reactionStepId": "sa_bdd243e404a6da669cf6143c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090291917A1;1037;796333\",\"rsmi\":\"Br[c:6]1[c:7]([CH:8]=[O:9])[cH:10][c:11]([O:12][c:13]2[n:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][O:25]3)[c:26]([C:27]#[N:28])[cH:29][cH:30]2)[cH:31][cH:32]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:34]([CH3:35])([CH3:36])[O:33]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([CH:8]=[O:9])[cH:10][c:11]([O:12][c:13]3[n:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]4[CH2:21][CH2:22][CH2:23][CH2:24][O:25]4)[c:26]([C:27]#[N:28])[cH:29][cH:30]3)[cH:31][cH:32]2)[O:33][C:34]1([CH3:35])[CH3:36]\"},\"mapped_reaction_smiles\":\"Br[c:6]1[c:7]([CH:8]=[O:9])[cH:10][c:11]([O:12][c:13]2[n:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][O:25]3)[c:26]([C:27]#[N:28])[cH:29][cH:30]2)[cH:31][cH:32]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:34]([CH3:35])([CH3:36])[O:33]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([CH:8]=[O:9])[cH:10][c:11]([O:12][c:13]3[n:14][c:15]([O:16][CH2:17][CH2:18][O:19][CH:20]4[CH2:21][CH2:22][CH2:23][CH2:24][O:25]4)[c:26]([C:27]#[N:28])[cH:29][cH:30]3)[cH:31][cH:32]2)[O:33][C:34]1([CH3:35])[CH3:36]\"}",
"reactionStep": {
"id": "sa_bdd243e404a6da669cf6143c",
"reactionHash": "3eadc2df89f3e2603adfdb8898bd68828824b75e2df5c97629eaac7e360dde8b"
},
"children": [
{
"id": "16683",
"routeId": "sa_a752d870385a76dff2f0e2bd",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "16682",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16684",
"routeId": "sa_a752d870385a76dff2f0e2bd",
"moleculeId": "sa_8db943766cc428f534496e24",
"parentId": "16682",
"isLeaf": false,
"molecule": {
"id": "sa_8db943766cc428f534496e24",
"inchikey": "NTDOCZXFHMHJJA-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Oc2ccc(Br)c(C=O)c2)nc1OCCOC1CCCCO1"
},
"smiles": "N#Cc1ccc(Oc2ccc(Br)c(C=O)c2)nc1OCCOC1CCCCO1",
"reactionStepId": "sa_d92b64b94a98516b8841345b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090291917A1;1036;796332\",\"rsmi\":\"Cl[c:16]1[n:15][c:4]([O:5][CH2:6][CH2:7][O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[c:3]([C:2]#[N:1])[cH:28][cH:27]1.[OH:17][c:18]1[cH:19][c:20]([CH:21]=[O:22])[c:23]([Br:24])[cH:25][cH:26]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[n:15][c:16]([O:17][c:18]2[cH:19][c:20]([CH:21]=[O:22])[c:23]([Br:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Cl[c:16]1[n:15][c:4]([O:5][CH2:6][CH2:7][O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[c:3]([C:2]#[N:1])[cH:28][cH:27]1.[OH:17][c:18]1[cH:19][c:20]([CH:21]=[O:22])[c:23]([Br:24])[cH:25][cH:26]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[n:15][c:16]([O:17][c:18]2[cH:19][c:20]([CH:21]=[O:22])[c:23]([Br:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_d92b64b94a98516b8841345b",
"reactionHash": "d3f1976e1a94189257e751ff42f7ad223d17fa63344d7ab31c5588ce2c26955b"
},
"children": [
{
"id": "16685",
"routeId": "sa_a752d870385a76dff2f0e2bd",
"moleculeId": "sa_05fc15f1c2c74b821963b9d8",
"parentId": "16684",
"isLeaf": true,
"molecule": {
"id": "sa_05fc15f1c2c74b821963b9d8",
"inchikey": "BUKYZYHEOLZRSM-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)nc1OCCOC1CCCCO1"
},
"smiles": "N#Cc1ccc(Cl)nc1OCCOC1CCCCO1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16686",
"routeId": "sa_a752d870385a76dff2f0e2bd",
"moleculeId": "sa_fa48849161a294c7110a74eb",
"parentId": "16684",
"isLeaf": true,
"molecule": {
"id": "sa_fa48849161a294c7110a74eb",
"inchikey": "SCRQAWQJSSKCFN-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(O)ccc1Br"
},
"smiles": "O=Cc1cc(O)ccc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}