Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F
InChiKey
GPFKGRJQKJFFFJ-UHFFFAOYSA-N
Route Signature
55746f13c81f0f46a434473c9c580e2c5baacd5c4f58be7ebe11862409bf6bc3
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_94059b41e6399114331de9cc",
"signature": "55746f13c81f0f46a434473c9c580e2c5baacd5c4f58be7ebe11862409bf6bc3",
"contentHash": "80e6fb4ed3edc6a61af50485ad24a257fe6a097e385b8e33daa432b5ed871bad",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_28165dceace2544723bb31cf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01429",
"moleculeId": "sa_974092f8e0ab5e1e3bb06fcf",
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_974092f8e0ab5e1e3bb06fcf",
"inchikey": "GPFKGRJQKJFFFJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "5623",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_974092f8e0ab5e1e3bb06fcf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_974092f8e0ab5e1e3bb06fcf",
"inchikey": "GPFKGRJQKJFFFJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F"
},
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F",
"reactionStepId": "sa_15c8b88a2f62fc4e86bdb851",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040024045A1;0644;131224\",\"rsmi\":\"ClC(Cl)(Cl)O[C:16](Cl)=[O:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:18]1>CCOC(C)=O.Cc1ccccc1.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N:15]=[C:16]=[O:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"ClC(Cl)(Cl)O[C:16](Cl)=[O:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:18]1>CCOC(C)=O.Cc1ccccc1.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N:15]=[C:16]=[O:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_15c8b88a2f62fc4e86bdb851",
"reactionHash": "63b0b35fb0cb42d1a9cf74108e7472ab1eaa1ebe063e92f009185c224e64d407"
},
"children": [
{
"id": "5624",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_ac7e6a17010a02e062566c0e",
"parentId": "5623",
"isLeaf": true,
"molecule": {
"id": "sa_ac7e6a17010a02e062566c0e",
"inchikey": "HCUYBXPSSCRKRF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OC(Cl)(Cl)Cl"
},
"smiles": "O=C(Cl)OC(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5625",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_acfc297c81629bf3abacd150",
"parentId": "5623",
"isLeaf": false,
"molecule": {
"id": "sa_acfc297c81629bf3abacd150",
"inchikey": "QAMMWBSPBYQENI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N)ccc1OC(F)(F)F"
},
"smiles": "CS(=O)(=O)c1cc(N)ccc1OC(F)(F)F",
"reactionStepId": "sa_fdb0aa197eefc495752c8e60",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040024045A1;0641;131223\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:6]([O:7][C:8]([F:9])([F:10])[F:11])[c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:16]1>CO.[H][H].[Pd]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:6]([O:7][C:8]([F:9])([F:10])[F:11])[c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:16]1>CO.[H][H].[Pd]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:16]1\"}",
"reactionStep": {
"id": "sa_fdb0aa197eefc495752c8e60",
"reactionHash": "b3b701617217e78370c37a1c18c3b085204db85d99ebc23fca153dcdc4fbd495"
},
"children": [
{
"id": "5626",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_ca4fbf09e01d8964ca662493",
"parentId": "5625",
"isLeaf": false,
"molecule": {
"id": "sa_ca4fbf09e01d8964ca662493",
"inchikey": "ONZHBTNRLCUDOJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F"
},
"smiles": "CS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F",
"reactionStepId": "sa_eec802d8668cf969a0be78ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040024045A1;0638;131222\",\"rsmi\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:18]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:18]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}",
"reactionStep": {
"id": "sa_eec802d8668cf969a0be78ca",
"reactionHash": "328cc332d402da32c92ea5da95c0ddce93d90b6572f54508e59c5ef52dd2da33"
},
"children": [
{
"id": "5627",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "5626",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5628",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_1da5115770bcca0aa4df19da",
"parentId": "5626",
"isLeaf": false,
"molecule": {
"id": "sa_1da5115770bcca0aa4df19da",
"inchikey": "JXUXKCFRJOMFJG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccccc1OC(F)(F)F"
},
"smiles": "CS(=O)(=O)c1ccccc1OC(F)(F)F",
"reactionStepId": "sa_6dc884f787d069b421967ead",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040024045A1;0635;131221\",\"rsmi\":\"Clc1cccc(C(O[OH:3])=[O:4])c1.[CH3:1][S:2][c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1>ClCCl.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Clc1cccc(C(O[OH:3])=[O:4])c1.[CH3:1][S:2][c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1>ClCCl.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_6dc884f787d069b421967ead",
"reactionHash": "2e816e7189931b76af1534d090c61459b541cf96986d952436d250413cdd7f77"
},
"children": [
{
"id": "5629",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_c5979248c3cbbe71b028e252",
"parentId": "5628",
"isLeaf": false,
"molecule": {
"id": "sa_c5979248c3cbbe71b028e252",
"inchikey": "BCFJOHXNQBSTPQ-UHFFFAOYSA-N",
"smiles": "CSc1ccccc1OC(F)(F)F"
},
"smiles": "CSc1ccccc1OC(F)(F)F",
"reactionStepId": "sa_ae704ff15e336463bbf9e611",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040024045A1;0634;131220\",\"rsmi\":\"I[CH3:1].[SH:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[SH:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_ae704ff15e336463bbf9e611",
"reactionHash": "99d1c5995fadeb911880bbfedb85c5a56fd5e68126ecf8efa7e0e140fa985078"
},
"children": [
{
"id": "5630",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_7221563d2edaae059bb0dd45",
"parentId": "5629",
"isLeaf": true,
"molecule": {
"id": "sa_7221563d2edaae059bb0dd45",
"inchikey": "CIIRSPLZNQRPGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Oc1ccccc1S"
},
"smiles": "FC(F)(F)Oc1ccccc1S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5631",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "5629",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "5632",
"routeId": "sa_94059b41e6399114331de9cc",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "5628",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}