Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1
InChiKey
DWQUNFLXOBOSEB-UHFFFAOYSA-N
Route Signature
b118cdf4c78dfc9e30b4a884987eb0aaf0c48328f69f0bda7b0124fca2e3d78f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1b5ff43be9c153b4b27e4cb1",
"signature": "b118cdf4c78dfc9e30b4a884987eb0aaf0c48328f69f0bda7b0124fca2e3d78f",
"contentHash": "d97aa3164b4f30826414486aa6b4d369f8a1119326ea337d9ec451008e3ed43e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a25d15daadecf297ad888101",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01347",
"moleculeId": "sa_64a87634a357f23411fce3fd",
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_64a87634a357f23411fce3fd",
"inchikey": "DWQUNFLXOBOSEB-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "5489",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_64a87634a357f23411fce3fd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_64a87634a357f23411fce3fd",
"inchikey": "DWQUNFLXOBOSEB-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1"
},
"smiles": "Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n[nH]1",
"reactionStepId": "sa_6966469610e3190ee89c0844",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140010783A1;0440;1470338\",\"rsmi\":\"CS/[C:4](=[N:3]\\\\[C:2]#[N:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]1.[NH2:16][NH2:17]>CCO>[NH2:1][c:2]1[n:3][c:4]([NH:5][c:6]2[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]2)[n:16][nH:17]1\"},\"mapped_reaction_smiles\":\"CS/[C:4](=[N:3]\\\\[C:2]#[N:1])[NH:5][c:6]1[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]1.[NH2:16][NH2:17]>CCO>[NH2:1][c:2]1[n:3][c:4]([NH:5][c:6]2[cH:7][cH:8][c:9]([S:10]([NH2:11])(=[O:12])=[O:13])[cH:14][cH:15]2)[n:16][nH:17]1\"}",
"reactionStep": {
"id": "sa_6966469610e3190ee89c0844",
"reactionHash": "facf888a5de1e8c6449f8c0e4252e25b326cfac3da333c7b7955ffc6d0efa769"
},
"children": [
{
"id": "5490",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "5489",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5491",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_d57199c16670dee78cd8fdbc",
"parentId": "5489",
"isLeaf": false,
"molecule": {
"id": "sa_d57199c16670dee78cd8fdbc",
"inchikey": "XRVLCQFFEVMILP-UHFFFAOYSA-N",
"smiles": "CS/C(=N\\C#N)Nc1ccc(S(N)(=O)=O)cc1"
},
"smiles": "CS/C(=N\\C#N)Nc1ccc(S(N)(=O)=O)cc1",
"reactionStepId": "sa_b88111625644460740911db5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140010783A1;0438;1470337\",\"rsmi\":\"[NH2:4][C:5]#[N:6].O[CH3:1].[S:2]=[C:3]=[N:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1>CI.[Na+]>[CH3:1][S:2]/[C:3](=[N:4]\\\\[C:5]#[N:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"[NH2:4][C:5]#[N:6].O[CH3:1].[S:2]=[C:3]=[N:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1>CI.[Na+]>[CH3:1][S:2]/[C:3](=[N:4]\\\\[C:5]#[N:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([S:12]([NH2:13])(=[O:14])=[O:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_b88111625644460740911db5",
"reactionHash": "1e87b63a572fdac5533fc5b0454b1aaa3d0abd34f009f97f37a44c5eb0a75a35"
},
"children": [
{
"id": "5492",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_73f509962f5d6ecc7ae318b8",
"parentId": "5491",
"isLeaf": false,
"molecule": {
"id": "sa_73f509962f5d6ecc7ae318b8",
"inchikey": "IMDUFDNFSJWYQT-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1ccc(N=C=S)cc1"
},
"smiles": "NS(=O)(=O)c1ccc(N=C=S)cc1",
"reactionStepId": "sa_6c775ffe080818c77d0b3394",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140010783A1;0436;1470336\",\"rsmi\":\"Cl[C:10](Cl)=[S:11].[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH2:9])[cH:12][cH:13]1>Cl.ClCCl.O.O=C(O)O.[Ca+2]>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([N:9]=[C:10]=[S:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[C:10](Cl)=[S:11].[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([NH2:9])[cH:12][cH:13]1>Cl.ClCCl.O.O=C(O)O.[Ca+2]>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8]([N:9]=[C:10]=[S:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_6c775ffe080818c77d0b3394",
"reactionHash": "7e51aa39e318720d12ffb53ac7619c110eafc6b6048da29cefc0d5b0b2912e2d"
},
"children": [
{
"id": "5493",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_3915b8d5c7af9babc355b4f3",
"parentId": "5492",
"isLeaf": true,
"molecule": {
"id": "sa_3915b8d5c7af9babc355b4f3",
"inchikey": "FDDDEECHVMSUSB-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(N)(=O)=O)cc1"
},
"smiles": "Nc1ccc(S(N)(=O)=O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5494",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_2e3e3991398655b8f7696737",
"parentId": "5492",
"isLeaf": true,
"molecule": {
"id": "sa_2e3e3991398655b8f7696737",
"inchikey": "ZWZVWGITAAIFPS-UHFFFAOYSA-N",
"smiles": "S=C(Cl)Cl"
},
"smiles": "S=C(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "5495",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "5491",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5496",
"routeId": "sa_1b5ff43be9c153b4b27e4cb1",
"moleculeId": "sa_62f711f20d17f88290141ede",
"parentId": "5491",
"isLeaf": true,
"molecule": {
"id": "sa_62f711f20d17f88290141ede",
"inchikey": "XZMCDFZZKTWFGF-UHFFFAOYSA-N",
"smiles": "N#CN"
},
"smiles": "N#CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}