Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1
InChiKey
POZAHHUGFZEPTP-UHFFFAOYSA-N
Route Signature
71e20de6ad91a80d3fc29c6b0fe75ab76cbdb8f1792823a6e8d81494a4e8c2bf
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_48412dc8bb025c9e0a3df3c3",
"signature": "71e20de6ad91a80d3fc29c6b0fe75ab76cbdb8f1792823a6e8d81494a4e8c2bf",
"contentHash": "7be0d40351ccd43cb56049b4d7b0cb4948a9fc701bc7d638263a3c8f4d2d6542",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_301c366bd945c66b74fe3742",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05010",
"moleculeId": "sa_12c5521eeb8602de00c637d9",
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_12c5521eeb8602de00c637d9",
"inchikey": "POZAHHUGFZEPTP-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7503",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_12c5521eeb8602de00c637d9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_12c5521eeb8602de00c637d9",
"inchikey": "POZAHHUGFZEPTP-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1"
},
"smiles": "CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2C#N)c(OC)c1",
"reactionStepId": "sa_81d3f03c2d7f0f2b5cc97607",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952008B2;0620;1576243\",\"rsmi\":\"Br[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]1[C:19]#[N:20].CC1(C)OB([c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]2)OC1(C)C>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11](-[c:12]2[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]2[C:19]#[N:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]1[C:19]#[N:20].CC1(C)OB([c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]2)OC1(C)C>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11](-[c:12]2[cH:13][c:14]([Cl:15])[cH:16][cH:17][c:18]2[C:19]#[N:20])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_81d3f03c2d7f0f2b5cc97607",
"reactionHash": "0fdda0b76d0860118cec6c652ccbf45c3167d83563dcb72fb5f67280e87b249b"
},
"children": [
{
"id": "7504",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_d358c2aea62e9cd844efe32a",
"parentId": "7503",
"isLeaf": false,
"molecule": {
"id": "sa_d358c2aea62e9cd844efe32a",
"inchikey": "MEPLIXQNGWBVBD-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1"
},
"smiles": "CCS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1",
"reactionStepId": "sa_5989064325892342b92b8397",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952008B2;0497;1576204\",\"rsmi\":\"Br[c:11]1[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]1.CC1(C)OB([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[c:11]1[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]1.CC1(C)OB([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_5989064325892342b92b8397",
"reactionHash": "ef20cfd2d107eebc25fc33afdb174f2ecf545ccd4fb3eafbd28da32edb8ca2f0"
},
"children": [
{
"id": "7505",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "7504",
"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": "7506",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_e490f5fd63daf55de2c5da52",
"parentId": "7504",
"isLeaf": false,
"molecule": {
"id": "sa_e490f5fd63daf55de2c5da52",
"inchikey": "YXKNZVOMPQWROS-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(Br)c(OC)c1"
},
"smiles": "CCS(=O)(=O)c1ccc(Br)c(OC)c1",
"reactionStepId": "sa_527b88b96ee2d12a4416232b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952008B2;0487;1576201\",\"rsmi\":\"F[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][cH:13][c:11]1[Br:12].[OH:9][CH3:10]>CO.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([Br:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"F[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][cH:13][c:11]1[Br:12].[OH:9][CH3:10]>CO.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([Br:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_527b88b96ee2d12a4416232b",
"reactionHash": "ef25d308ea2de30aeca7e6c0fabef47c28b8acb2489af2114f58b83edd89fccf"
},
"children": [
{
"id": "7507",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "7506",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7508",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_05c7b5b28c63cb1824dc491a",
"parentId": "7506",
"isLeaf": false,
"molecule": {
"id": "sa_05c7b5b28c63cb1824dc491a",
"inchikey": "UCMNEQPCURNDES-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(Br)c(F)c1"
},
"smiles": "CCS(=O)(=O)c1ccc(Br)c(F)c1",
"reactionStepId": "sa_5662833cc8f8694dd6c62ba9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08952008B2;0484;1576200\",\"rsmi\":\"Cl[S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1.I[CH2:2][CH3:1]>C1CCOC1.CC(=O)O.NN.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1.I[CH2:2][CH3:1]>C1CCOC1.CC(=O)O.NN.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_5662833cc8f8694dd6c62ba9",
"reactionHash": "82d6f719fd99b1af71d390a37f97bc1145dff6dc453cffe42ac5b36c523561d8"
},
"children": [
{
"id": "7509",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "7508",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7510",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_d780d640d0a8409a9f76e6cd",
"parentId": "7508",
"isLeaf": true,
"molecule": {
"id": "sa_d780d640d0a8409a9f76e6cd",
"inchikey": "IZCXVIACMHTZNA-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Br)c(F)c1"
},
"smiles": "O=S(=O)(Cl)c1ccc(Br)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "7511",
"routeId": "sa_48412dc8bb025c9e0a3df3c3",
"moleculeId": "sa_a0d6805b029fa22d753c52b0",
"parentId": "7503",
"isLeaf": true,
"molecule": {
"id": "sa_a0d6805b029fa22d753c52b0",
"inchikey": "PEAQTMSQUXACRN-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)cc1Br"
},
"smiles": "N#Cc1ccc(Cl)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}