Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(OCCCNC)ccc1Br
InChiKey
XGQVSGYGGYUEFB-UHFFFAOYSA-N
Route Signature
0329d5885c24384eb3767e7bebcb53186c963aeb313216df5982abb28880063c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8ed54e886b0881187e344bf3",
"signature": "0329d5885c24384eb3767e7bebcb53186c963aeb313216df5982abb28880063c",
"contentHash": "aa3b503b4de33b40fdaeae05646761309bce860a795bd93d3a63eadd6ad152d8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_cbf7135d5c5303da7f0304f3",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02900",
"moleculeId": "sa_2dc96a2f3c243d7e2ada5c8c",
"smiles": "CCc1cc(OCCCNC)ccc1Br",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2dc96a2f3c243d7e2ada5c8c",
"inchikey": "XGQVSGYGGYUEFB-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCNC)ccc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6539",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_2dc96a2f3c243d7e2ada5c8c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2dc96a2f3c243d7e2ada5c8c",
"inchikey": "XGQVSGYGGYUEFB-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCNC)ccc1Br"
},
"smiles": "CCc1cc(OCCCNC)ccc1Br",
"reactionStepId": "sa_14557087d60d10a788969456",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120101136A1;0254;1205431\",\"rsmi\":\"Br[CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][c:4]([Br:5])[c:3]([CH2:2][CH3:1])[cH:15]1.[NH2:13][CH3:14]>C1CCOC1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][NH:13][CH3:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"Br[CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][c:4]([Br:5])[c:3]([CH2:2][CH3:1])[cH:15]1.[NH2:13][CH3:14]>C1CCOC1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][NH:13][CH3:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_14557087d60d10a788969456",
"reactionHash": "e9d9f7ef6a455ddce493d0d14b5dd8ad0cc0205f396ebe280a5e6d906d1609e9"
},
"children": [
{
"id": "6540",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "6539",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6541",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_7ee88bec60e802de60e9a129",
"parentId": "6539",
"isLeaf": false,
"molecule": {
"id": "sa_7ee88bec60e802de60e9a129",
"inchikey": "QNRHMPPTUGPBJH-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCBr)ccc1Br"
},
"smiles": "CCc1cc(OCCCBr)ccc1Br",
"reactionStepId": "sa_ec922b8dd1eba1a430677120",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120101136A1;0252;1205430\",\"rsmi\":\"O=C1CCC(=O)N1[Br:5].[CH3:1][CH2:2][c:3]1[cH:4][cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1>CC#N.O>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:5].[CH3:1][CH2:2][c:3]1[cH:4][cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1>CC#N.O>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_ec922b8dd1eba1a430677120",
"reactionHash": "104f5eea39f3c13282239e21a4ce232609e0e47c177e0860eab4c5d8c6e2a8de"
},
"children": [
{
"id": "6542",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_453806db163d287dabc2400c",
"parentId": "6541",
"isLeaf": false,
"molecule": {
"id": "sa_453806db163d287dabc2400c",
"inchikey": "LXWKLAPHFKKGJU-UHFFFAOYSA-N",
"smiles": "CCc1cccc(OCCCBr)c1"
},
"smiles": "CCc1cccc(OCCCBr)c1",
"reactionStepId": "sa_2543d22cbaa126ae4a5202ba",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120101136A1;0250;1205429\",\"rsmi\":\"Br[CH2:9][CH2:10][CH2:11][Br:12].[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([OH:8])[cH:13]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Br:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"Br[CH2:9][CH2:10][CH2:11][Br:12].[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([OH:8])[cH:13]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Br:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_2543d22cbaa126ae4a5202ba",
"reactionHash": "96da681826ec5fe8a34325d599b0db5aaa58f5ec94a41bd4c2b73d83352fd466"
},
"children": [
{
"id": "6543",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_7416f92f392bf43dcc0c31a1",
"parentId": "6542",
"isLeaf": true,
"molecule": {
"id": "sa_7416f92f392bf43dcc0c31a1",
"inchikey": "HMNKTRSOROOSPP-UHFFFAOYSA-N",
"smiles": "CCc1cccc(O)c1"
},
"smiles": "CCc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6544",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_e7a0e2a8bae1aa2177d1b502",
"parentId": "6542",
"isLeaf": true,
"molecule": {
"id": "sa_e7a0e2a8bae1aa2177d1b502",
"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"smiles": "BrCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6545",
"routeId": "sa_8ed54e886b0881187e344bf3",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "6541",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}