Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3
InChiKey
PIRKKCGJNJZIFE-UHFFFAOYSA-N
Route Signature
bd262a25bb5ddad725b8db3ea1fa95d50b3007a9a69e80b1a625b8156b2ba9c9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d945c39c9e358cfded06b642",
"signature": "bd262a25bb5ddad725b8db3ea1fa95d50b3007a9a69e80b1a625b8156b2ba9c9",
"contentHash": "35ace39c5886012b385519e087aacc1e7cef97c14dc89cc2f38c35e5702c408e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d550a4dc090ce93df0bf5ce8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07273",
"moleculeId": "sa_2aed101b4c9c7505617eed19",
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2aed101b4c9c7505617eed19",
"inchikey": "PIRKKCGJNJZIFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16157",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_2aed101b4c9c7505617eed19",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2aed101b4c9c7505617eed19",
"inchikey": "PIRKKCGJNJZIFE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"smiles": "O=C(O)c1ccc2oc3c(c(=O)c2c1)CCCC3",
"reactionStepId": "sa_5eeb4d81d3b3ef2255f14ad7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04290954;;87479\",\"rsmi\":\"CC(=O)[OH:3].N#[C:2][c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1.O=S(O)(O)=[O:1]>O.O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"CC(=O)[OH:3].N#[C:2][c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1.O=S(O)(O)=[O:1]>O.O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][c:11]1[c:12]([c:17]2=[O:18])[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_5eeb4d81d3b3ef2255f14ad7",
"reactionHash": "fd83048c22e559253d4d95b82638bd291e801deb1c2b4a78102c2a621e79b1ac"
},
"children": [
{
"id": "16158",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_a538ca410f1833f7a9788be8",
"parentId": "16157",
"isLeaf": true,
"molecule": {
"id": "sa_a538ca410f1833f7a9788be8",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"smiles": "O=S(=O)(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16159",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_f1a25cbb2070f020dbe1fb4a",
"parentId": "16157",
"isLeaf": true,
"molecule": {
"id": "sa_f1a25cbb2070f020dbe1fb4a",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"smiles": "CC(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16160",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_06d3f60ca825fd2199ce87cc",
"parentId": "16157",
"isLeaf": false,
"molecule": {
"id": "sa_06d3f60ca825fd2199ce87cc",
"inchikey": "VSGGERJSQCCMBD-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2oc3c(c(=O)c2c1)CCCC3"
},
"smiles": "N#Cc1ccc2oc3c(c(=O)c2c1)CCCC3",
"reactionStepId": "sa_71014228f4b6f36c8bdecfda",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04290954;;87478\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1.C[N:1]1CCC[C:2]1=O>Cl.O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1\"},\"mapped_reaction_smiles\":\"Br[c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1.C[N:1]1CCC[C:2]1=O>Cl.O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[o:9][c:10]1[c:11]([c:16]2=[O:17])[CH2:12][CH2:13][CH2:14][CH2:15]1\"}",
"reactionStep": {
"id": "sa_71014228f4b6f36c8bdecfda",
"reactionHash": "1ef7a55ba04c4042978030385c43945fd25f73db8a3ded3e08f6b859cdbf6295"
},
"children": [
{
"id": "16161",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_1b7515aee00b54f2d4adae88",
"parentId": "16160",
"isLeaf": true,
"molecule": {
"id": "sa_1b7515aee00b54f2d4adae88",
"inchikey": "DNZIRCDMTRDBLU-UHFFFAOYSA-N",
"smiles": "O=c1c2c(oc3ccc(Br)cc13)CCCC2"
},
"smiles": "O=c1c2c(oc3ccc(Br)cc13)CCCC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16162",
"routeId": "sa_d945c39c9e358cfded06b642",
"moleculeId": "sa_809f01f25430b31ad0af2ff0",
"parentId": "16160",
"isLeaf": true,
"molecule": {
"id": "sa_809f01f25430b31ad0af2ff0",
"inchikey": "SECXISVLQFMRJM-UHFFFAOYSA-N",
"smiles": "CN1CCCC1=O"
},
"smiles": "CN1CCCC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}