Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
S=C=Nc1ccc(Cl)c(Cl)n1
InChiKey
MFJBJIDWQXSZHR-UHFFFAOYSA-N
Route Signature
dfc28b9950b14de0da9bf754441c84c2174a42230192d900c3546ea0baace488
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8194f50354f057de6d74a4b0",
"signature": "dfc28b9950b14de0da9bf754441c84c2174a42230192d900c3546ea0baace488",
"contentHash": "6036f75a58744e3e828f529ee256a39c70a4e851224ead9015a8dfa128d90291",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1bab7c5e65049508a7b2a74b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05921",
"moleculeId": "sa_84393c9625213707c12740ce",
"smiles": "S=C=Nc1ccc(Cl)c(Cl)n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_84393c9625213707c12740ce",
"inchikey": "MFJBJIDWQXSZHR-UHFFFAOYSA-N",
"smiles": "S=C=Nc1ccc(Cl)c(Cl)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15820",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_84393c9625213707c12740ce",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_84393c9625213707c12740ce",
"inchikey": "MFJBJIDWQXSZHR-UHFFFAOYSA-N",
"smiles": "S=C=Nc1ccc(Cl)c(Cl)n1"
},
"smiles": "S=C=Nc1ccc(Cl)c(Cl)n1",
"reactionStepId": "sa_d5055197b96dddc472d9d509",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100099684A1;0575;866307\",\"rsmi\":\"O=c1ccccn1[C:2](n1ccccc1=O)=[S:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[c:9]([Cl:10])[n:11]1>CCCCCC.CCOC(C)=O.ClCCl>[S:1]=[C:2]=[N:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[c:9]([Cl:10])[n:11]1\"},\"mapped_reaction_smiles\":\"O=c1ccccn1[C:2](n1ccccc1=O)=[S:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[c:9]([Cl:10])[n:11]1>CCCCCC.CCOC(C)=O.ClCCl>[S:1]=[C:2]=[N:3][c:4]1[cH:5][cH:6][c:7]([Cl:8])[c:9]([Cl:10])[n:11]1\"}",
"reactionStep": {
"id": "sa_d5055197b96dddc472d9d509",
"reactionHash": "92cbb184237092faf8f462942b7429fd042e9070d3219d2ddf5dd94e1322487b"
},
"children": [
{
"id": "15821",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_0ad595a86de970156704d0a7",
"parentId": "15820",
"isLeaf": true,
"molecule": {
"id": "sa_0ad595a86de970156704d0a7",
"inchikey": "KXMMNJQMGILZDB-UHFFFAOYSA-N",
"smiles": "O=c1ccccn1C(=S)n1ccccc1=O"
},
"smiles": "O=c1ccccn1C(=S)n1ccccc1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15822",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_bbe176d55d48edcb494679b3",
"parentId": "15820",
"isLeaf": false,
"molecule": {
"id": "sa_bbe176d55d48edcb494679b3",
"inchikey": "LULBBYYBHKFKBH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c(Cl)n1"
},
"smiles": "Nc1ccc(Cl)c(Cl)n1",
"reactionStepId": "sa_74746fa10223d1460be881fd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100099684A1;0573;866306\",\"rsmi\":\"CC(C)(C)C(=O)[NH:1][c:2]1[n:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][cH:9]1>CCCCCC.CCO.CCOC(C)=O.Cl.O>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][cH:9]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)C(=O)[NH:1][c:2]1[n:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][cH:9]1>CCCCCC.CCO.CCOC(C)=O.Cl.O>[NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]([Cl:7])[cH:8][cH:9]1\"}",
"reactionStep": {
"id": "sa_74746fa10223d1460be881fd",
"reactionHash": "a1158a2903959b8c44feabf5f3057e4d9c52663124123c8146680ab27f4e8a15"
},
"children": [
{
"id": "15823",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_0092addb49fca99c3bb6d05a",
"parentId": "15822",
"isLeaf": false,
"molecule": {
"id": "sa_0092addb49fca99c3bb6d05a",
"inchikey": "MTIALXJECNTTKZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)Nc1ccc(Cl)c(Cl)n1"
},
"smiles": "CC(C)(C)C(=O)Nc1ccc(Cl)c(Cl)n1",
"reactionStepId": "sa_9697d15f85d2a46504051adc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100099684A1;0571;866305\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:13].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[n:9][c:10]([Cl:11])[cH:12][cH:14][cH:15]1>ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[n:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Cl:13].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[n:9][c:10]([Cl:11])[cH:12][cH:14][cH:15]1>ClC(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[n:9][c:10]([Cl:11])[c:12]([Cl:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_9697d15f85d2a46504051adc",
"reactionHash": "a0a38937d065bbb17db939eadd80cfce59908b29916a85abb0968f2063ffa15e"
},
"children": [
{
"id": "15824",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_a576f9b9a2caa305053d217d",
"parentId": "15823",
"isLeaf": true,
"molecule": {
"id": "sa_a576f9b9a2caa305053d217d",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"smiles": "O=C1CCC(=O)N1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15825",
"routeId": "sa_8194f50354f057de6d74a4b0",
"moleculeId": "sa_f891481bd735f6937d7643cf",
"parentId": "15823",
"isLeaf": true,
"molecule": {
"id": "sa_f891481bd735f6937d7643cf",
"inchikey": "YPWKLBCTOUEZKE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)Nc1cccc(Cl)n1"
},
"smiles": "CC(C)(C)C(=O)Nc1cccc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}