Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1
InChiKey
QUBXPWBAQDXJIV-UHFFFAOYSA-N
Route Content Hash
8c2a4fe9efd582529cf7c91c7e49c49240863b1c63fdebb155ba13135dbc3495
Route Signature
e4f0afbd365eb00b45e973dfc85834eff9f35fb8e14c3a7eeb468a647fa9e1a2
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a86019t7qdd0yqj53am",
"signature": "e4f0afbd365eb00b45e973dfc85834eff9f35fb8e14c3a7eeb468a647fa9e1a2",
"contentHash": "8c2a4fe9efd582529cf7c91c7e49c49240863b1c63fdebb155ba13135dbc3495",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a86019s7qddorou5vfa",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09680",
"moleculeId": "ikvbcsjj4c319ypw713i3rqz",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ikvbcsjj4c319ypw713i3rqz",
"inchikey": "QUBXPWBAQDXJIV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a86019u7qddzabi8x1x",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "ikvbcsjj4c319ypw713i3rqz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05374764;;306419\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[cH:16][cH:15][c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:19]1>CCOC(C)=O.O.Cl.[Fe].N>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([NH2:18])[cH:19]1\"}",
"molecule": {
"id": "ikvbcsjj4c319ypw713i3rqz",
"inchikey": "QUBXPWBAQDXJIV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc(N)ccc1OC1CCCCC1"
},
"children": [
{
"id": "cmisc0a86019v7qdd52uthhge",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "npx103qk0umqkk73dikxod01",
"parentId": "cmisc0a86019u7qddzabi8x1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05374764;;306416\",\"rsmi\":\"F[c:7]1[c:6]([NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:21][c:17]([N+:18](=[O:19])[O-:20])[cH:16][cH:15]1.[OH:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1>>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21]1\"}",
"molecule": {
"id": "npx103qk0umqkk73dikxod01",
"inchikey": "NVWRBCDYXGZLAT-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1OC1CCCCC1"
},
"children": [
{
"id": "cmisc0a86019w7qddq5swqvu1",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "kj5qd7l0rnr5p025zrhttizp",
"parentId": "cmisc0a86019v7qdd52uthhge",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05374764;;306417\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1>O.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([F:8])[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}",
"molecule": {
"id": "kj5qd7l0rnr5p025zrhttizp",
"inchikey": "UDWKPLLNAQEMPI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1F"
},
"children": [
{
"id": "cmisc0a87019y7qddfwjd5kdz",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a86019w7qddq5swqvu1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a87019z7qdd28s6rz1t",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "whwf39jv6hvnmu69nu3jvr81",
"parentId": "cmisc0a86019w7qddq5swqvu1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "whwf39jv6hvnmu69nu3jvr81",
"inchikey": "KJVBJICWGQIMOZ-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])ccc1F"
},
"children": []
}
]
},
{
"id": "cmisc0a86019x7qddcp77ds1t",
"routeId": "cmisc0a86019t7qdd0yqj53am",
"moleculeId": "h5dfwsrfh12np9ak41f9djtv",
"parentId": "cmisc0a86019v7qdd52uthhge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h5dfwsrfh12np9ak41f9djtv",
"inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
"smiles": "OC1CCCCC1"
},
"children": []
}
]
}
]
}
}