Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1n[nH]c2ccc(C(=O)O)cc12
InChiKey
NYATZKHOQZWOJM-UHFFFAOYSA-N
Route Signature
860ed4a60ba62a2fd1cb02d15236180db59ef7be52c9cb6338ae8c2b6018d163
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e3079b89af41cece4f517ec7",
"signature": "860ed4a60ba62a2fd1cb02d15236180db59ef7be52c9cb6338ae8c2b6018d163",
"contentHash": "af92d09584405cf8a1dc11122227eebc47f730e5a270b9773bf74d15c8c448d0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_71c5191083d74aeccca0d684",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04310",
"moleculeId": "sa_6823c37a670e186c56624641",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6823c37a670e186c56624641",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7246",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_6823c37a670e186c56624641",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6823c37a670e186c56624641",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12",
"reactionStepId": "sa_c9679929455d322850bb6da9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028390A1;0208;1008159\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7]2[nH:6][n:5][c:4]([CH2:3][CH2:2][CH3:1])[c:15]2[cH:14]1.[C:11](=[O:12])=[O:13]>CCCCC.CCOCC.[Li]C(C)(C)C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]12\"},\"mapped_reaction_smiles\":\"Br[c:10]1[cH:9][cH:8][c:7]2[nH:6][n:5][c:4]([CH2:3][CH2:2][CH3:1])[c:15]2[cH:14]1.[C:11](=[O:12])=[O:13]>CCCCC.CCOCC.[Li]C(C)(C)C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]12\"}",
"reactionStep": {
"id": "sa_c9679929455d322850bb6da9",
"reactionHash": "33d44b4f77d5fd1361c3246dfaa4e89f19075c00ad4b8ebfd694448bc821e31f"
},
"children": [
{
"id": "7247",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"parentId": "7246",
"isLeaf": true,
"molecule": {
"id": "sa_4f5fbd7ef0cd09a8d3e2a83c",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"smiles": "O=C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7248",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_7549d676cf134468f6f45af1",
"parentId": "7246",
"isLeaf": false,
"molecule": {
"id": "sa_7549d676cf134468f6f45af1",
"inchikey": "JLJODUUBUCVUKP-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(Br)cc12"
},
"smiles": "CCCc1n[nH]c2ccc(Br)cc12",
"reactionStepId": "sa_3f283ab754ae60be637c2fa6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028390A1;0207;1008158\",\"rsmi\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[c:13]1[c:7](F)[cH:8][cH:9][c:10]([Br:11])[cH:12]1.[NH2:5][NH2:6]>C1CCOC1.Cc1ccccc1C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]12\"},\"mapped_reaction_smiles\":\"O=[C:4]([CH2:3][CH2:2][CH3:1])[c:13]1[c:7](F)[cH:8][cH:9][c:10]([Br:11])[cH:12]1.[NH2:5][NH2:6]>C1CCOC1.Cc1ccccc1C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]12\"}",
"reactionStep": {
"id": "sa_3f283ab754ae60be637c2fa6",
"reactionHash": "d757c6231b3864380a48221a2e96bdff2e4185490ef244759b906a98070e98f0"
},
"children": [
{
"id": "7249",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "7248",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7250",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_60cc1c7065b4449a7f6d5afb",
"parentId": "7248",
"isLeaf": false,
"molecule": {
"id": "sa_60cc1c7065b4449a7f6d5afb",
"inchikey": "YFIKSXUBLVNPSA-UHFFFAOYSA-N",
"smiles": "CCCC(=O)c1cc(Br)ccc1F"
},
"smiles": "CCCC(=O)c1cc(Br)ccc1F",
"reactionStepId": "sa_bc4c69b1926a7ada55323145",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028390A1;0206;1008157\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_bc4c69b1926a7ada55323145",
"reactionHash": "f3f9588418e9ef8300d46c242ede27c59c824a8a0e45288fd1bed50e5fd55ed6"
},
"children": [
{
"id": "7251",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_c132cab1852692380387a335",
"parentId": "7250",
"isLeaf": false,
"molecule": {
"id": "sa_c132cab1852692380387a335",
"inchikey": "UVAGGEUONBIJCX-UHFFFAOYSA-N",
"smiles": "CCCC(O)c1cc(Br)ccc1F"
},
"smiles": "CCCC(O)c1cc(Br)ccc1F",
"reactionStepId": "sa_1f7d85ad0e76a639c113a206",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110028390A1;0205;1008156\",\"rsmi\":\"Br[CH2:3][CH2:2][CH3:1].[CH:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>CCOCC.II>[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH2:2][CH3:1].[CH:4](=[O:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1>CCOCC.II>[CH3:1][CH2:2][CH2:3][CH:4]([OH:5])[c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([Br:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_1f7d85ad0e76a639c113a206",
"reactionHash": "4c9682d2951a6e2b6ba8e62c36d723d2f07b7dfce267cfe3e29ce6cf535de568"
},
"children": [
{
"id": "7252",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_6b0049f09588f45ffe134662",
"parentId": "7251",
"isLeaf": true,
"molecule": {
"id": "sa_6b0049f09588f45ffe134662",
"inchikey": "CYNYIHKIEHGYOZ-UHFFFAOYSA-N",
"smiles": "CCCBr"
},
"smiles": "CCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7253",
"routeId": "sa_e3079b89af41cece4f517ec7",
"moleculeId": "sa_0e854d6578764cb07cc1effb",
"parentId": "7251",
"isLeaf": true,
"molecule": {
"id": "sa_0e854d6578764cb07cc1effb",
"inchikey": "MMFGGDVQLQQQRX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)ccc1F"
},
"smiles": "O=Cc1cc(Br)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}