Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCCCCCC(=O)Nc1ccccc1N
InChiKey
VPPMLYPFBNRUDB-UHFFFAOYSA-N
Route Content Hash
63683cea22cc18bc421eb4c8c53c5926775ba40448c6ada742804dbd4eaf8353
Route Signature
3d381fa3d961ba7ec829bb06b0005749686eea54718f432793314d713b8e4252
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aad01gf7qddffgxcwtn",
"signature": "3d381fa3d961ba7ec829bb06b0005749686eea54718f432793314d713b8e4252",
"contentHash": "63683cea22cc18bc421eb4c8c53c5926775ba40448c6ada742804dbd4eaf8353",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aac01ge7qddmxl2rutk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03927",
"moleculeId": "uavr4b9eac5pie9zhr9fbc3w",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uavr4b9eac5pie9zhr9fbc3w",
"inchikey": "VPPMLYPFBNRUDB-UHFFFAOYSA-N",
"smiles": "NCCCCCC(=O)Nc1ccccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aad01gg7qddrnilftma",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "uavr4b9eac5pie9zhr9fbc3w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122290A1;0989;1871163\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[c:10]([NH:9][C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][NH2:1])=[O:8])[cH:16][cH:15][cH:14][cH:13]1>CO.[Pd]>[NH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[NH:9][c:10]1[c:11]([NH2:12])[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "uavr4b9eac5pie9zhr9fbc3w",
"inchikey": "VPPMLYPFBNRUDB-UHFFFAOYSA-N",
"smiles": "NCCCCCC(=O)Nc1ccccc1N"
},
"children": [
{
"id": "cmisc0aae01gh7qddu3jo99jr",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "bmolc0h9t4mmf1kytylmgu7b",
"parentId": "cmisc0aad01gg7qddrnilftma",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122290A1;0988;1871162\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[NH:9][c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[O:8])[NH:9][c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "bmolc0h9t4mmf1kytylmgu7b",
"inchikey": "VCRGCSNWOKDPID-UHFFFAOYSA-N",
"smiles": "NCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aae01gi7qddye4v6c0f",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "e2x4pclylgnxlu22rlgozpd0",
"parentId": "cmisc0aae01gh7qddu3jo99jr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122290A1;0987;1871161\",\"rsmi\":\"Br[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]1[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19][cH:20]1.[N-:1]=[N+:2]=[N-:3]>CN(C)C=O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C:9](=[O:10])[NH:11][c:12]1[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "e2x4pclylgnxlu22rlgozpd0",
"inchikey": "DFSYEPNUWLHUQH-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCCCCCC(=O)Nc1ccccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aae01gj7qdd5rwp585e",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "i55iowjh8m1wzws3j9wchdbn",
"parentId": "cmisc0aae01gi7qddye4v6c0f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122290A1;0986;1871160\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][Br:8].[NH2:9][c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]1>c1ccncc1>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][Br:8])[NH:9][c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "i55iowjh8m1wzws3j9wchdbn",
"inchikey": "HDMSKSXFRKGUPG-UHFFFAOYSA-N",
"smiles": "O=C(CCCCCBr)Nc1ccccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0aae01gl7qdd99ugfnho",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "ymtopbiaw8q48yfrswlodhkz",
"parentId": "cmisc0aae01gj7qdd5rwp585e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ymtopbiaw8q48yfrswlodhkz",
"inchikey": "DPJCXCZTLWNFOH-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc0aae01gm7qddxzr5qbqa",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "y5j0tw4j2ej8zlbp4ydgt0lb",
"parentId": "cmisc0aae01gj7qdd5rwp585e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y5j0tw4j2ej8zlbp4ydgt0lb",
"inchikey": "HBPVGJGBRWIVSX-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCCCCBr"
},
"children": []
}
]
},
{
"id": "cmisc0aae01gk7qddrmtlvdkb",
"routeId": "cmisc0aad01gf7qddffgxcwtn",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0aae01gi7qddye4v6c0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
]
}
}