Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O
InChiKey
BSLWIWQLYAJOEU-UHFFFAOYSA-N
Route Signature
c154c0e97284b35529b5d4e8d67179ac2c7d60f88582528571f19c0af9094660
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_300de2b69a5d704323593f82",
"signature": "c154c0e97284b35529b5d4e8d67179ac2c7d60f88582528571f19c0af9094660",
"contentHash": "e7e87b1ddd386d38564e73dd570109b60537b0b0ee8555524214631c07205bcc",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_de072a53cd4bb1d4a9a91f8a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-01286",
"moleculeId": "sa_a025647d77a0fded96a3b35f",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a025647d77a0fded96a3b35f",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "5416",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_a025647d77a0fded96a3b35f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a025647d77a0fded96a3b35f",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O",
"reactionStepId": "sa_4b105c565a416c92628a5350",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07605163B2;0572;932684\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1.[CH3:1][OH:2]>CC(Cl)Cl.CN(C)C=O.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1.[CH3:1][OH:2]>CC(Cl)Cl.CN(C)C=O.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_4b105c565a416c92628a5350",
"reactionHash": "d16eba7b0ddabf90a698bfca0ff85750aed13550740be5493176d41c6d24097b"
},
"children": [
{
"id": "5417",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "5416",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5418",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_023a027d1c92dabede463fad",
"parentId": "5416",
"isLeaf": false,
"molecule": {
"id": "sa_023a027d1c92dabede463fad",
"inchikey": "YHAROVQMKOHEHB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"smiles": "O=C(O)c1cc(S(=O)(=O)C2CC2)ccc1O",
"reactionStepId": "sa_f03edda85ddbbd8dad23ed4f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07605163B2;0571;932683\",\"rsmi\":\"Cl[CH2:15][CH2:14][CH2:13][S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:16]1)(=[O:11])=[O:12]>C1CCOC1.C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:15][CH2:14][CH2:13][S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:16]1)(=[O:11])=[O:12]>C1CCOC1.C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"}",
"reactionStep": {
"id": "sa_f03edda85ddbbd8dad23ed4f",
"reactionHash": "fa82bb07975c0a6882e6c2a8d95c372f1aa0ae722460cb31545945ac8cd9f740"
},
"children": [
{
"id": "5419",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_23cb8b382ce13945768c3ade",
"parentId": "5418",
"isLeaf": false,
"molecule": {
"id": "sa_23cb8b382ce13945768c3ade",
"inchikey": "DAPAHFCTYQOYSZ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)CCCCl)ccc1O"
},
"smiles": "O=C(O)c1cc(S(=O)(=O)CCCCl)ccc1O",
"reactionStepId": "sa_75e6e7c8469d68fc5b8a9636",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07605163B2;0570;932682\",\"rsmi\":\"I[CH2:13][CH2:14][CH2:15][Cl:16].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:17]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH2:13][CH2:14][CH2:15][Cl:16])[cH:17]1\"},\"mapped_reaction_smiles\":\"I[CH2:13][CH2:14][CH2:15][Cl:16].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:17]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH2:13][CH2:14][CH2:15][Cl:16])[cH:17]1\"}",
"reactionStep": {
"id": "sa_75e6e7c8469d68fc5b8a9636",
"reactionHash": "4ca52a1d6458baac8aa87749e90d693b8d4c14f0d3df21ec782a2697baeb03d2"
},
"children": [
{
"id": "5420",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_3690b8694ebc45724af06b74",
"parentId": "5419",
"isLeaf": false,
"molecule": {
"id": "sa_3690b8694ebc45724af06b74",
"inchikey": "CFYDCJCXEBLVGT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)O)ccc1O"
},
"smiles": "O=C(O)c1cc(S(=O)O)ccc1O",
"reactionStepId": "sa_2766efd3551f489048729b50",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07605163B2;0568;932681\",\"rsmi\":\"Cl[S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:13]1)(=[O:11])=[O:12]>C1COCCO1.CCOC(C)=O.O.O=S(=O)(O)O.O=S(O)O.[Na+].[Na+].[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:13]1)(=[O:11])=[O:12]>C1COCCO1.CCOC(C)=O.O.O=S(=O)(O)O.O=S(O)O.[Na+].[Na+].[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_2766efd3551f489048729b50",
"reactionHash": "5bee7e70749c644b4399b42d75955d8b2186fce0cc060157bbeeadb65e57f321"
},
"children": [
{
"id": "5421",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_e1fc63d31e8fbcca96203f77",
"parentId": "5420",
"isLeaf": false,
"molecule": {
"id": "sa_e1fc63d31e8fbcca96203f77",
"inchikey": "SJXHSFSHNKFRLN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)Cl)ccc1O"
},
"smiles": "O=C(O)c1cc(S(=O)(=O)Cl)ccc1O",
"reactionStepId": "sa_abe7923373496b987e13f646",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07605163B2;0555;932672\",\"rsmi\":\"O=[S:10]([OH:11])(=[O:12])[Cl:13].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][cH:14]1>>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=[S:10]([OH:11])(=[O:12])[Cl:13].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][cH:14]1>>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_abe7923373496b987e13f646",
"reactionHash": "3286861ed48d8d1aeab2ef9b715d4ce2d12262e1e2928f2e978e454075818a8c"
},
"children": [
{
"id": "5422",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_4de2255b67850ec7ace9ff2c",
"parentId": "5421",
"isLeaf": true,
"molecule": {
"id": "sa_4de2255b67850ec7ace9ff2c",
"inchikey": "XTHPWXDJESJLNJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cl"
},
"smiles": "O=S(=O)(O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5423",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_d768926127376098dc1ee3a6",
"parentId": "5421",
"isLeaf": true,
"molecule": {
"id": "sa_d768926127376098dc1ee3a6",
"inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1O"
},
"smiles": "O=C(O)c1ccccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "5424",
"routeId": "sa_300de2b69a5d704323593f82",
"moleculeId": "sa_5951d081056bd2a62a94ad11",
"parentId": "5419",
"isLeaf": true,
"molecule": {
"id": "sa_5951d081056bd2a62a94ad11",
"inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N",
"smiles": "ClCCCI"
},
"smiles": "ClCCCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}