Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N
InChiKey
WWZPFSKUDCVXJR-UHFFFAOYSA-N
Route Content Hash
fce0b0bea9b0e2297ea5275f70b944d2a0d3555b2143af22caa9caaf93150603
Route Signature
14805d75c4d1802d11879e94d82970be81108c924a1068676409a4c42bc8310e
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": "cmisbzzxh010t19ddz6ffdwdr",
"signature": "14805d75c4d1802d11879e94d82970be81108c924a1068676409a4c42bc8310e",
"contentHash": "fce0b0bea9b0e2297ea5275f70b944d2a0d3555b2143af22caa9caaf93150603",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxh010s19dddv6jl7sy",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02343",
"moleculeId": "xakb2qrkdh2ardrp8apfui17",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xakb2qrkdh2ardrp8apfui17",
"inchikey": "WWZPFSKUDCVXJR-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxi010u19ddwe3gy5ua",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "xakb2qrkdh2ardrp8apfui17",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078150A1;0560;447095\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:2]([CH3:1])[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17]1>C1CCOC1.Cl.N.[Zn]>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[NH2:19]\"}",
"molecule": {
"id": "xakb2qrkdh2ardrp8apfui17",
"inchikey": "WWZPFSKUDCVXJR-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1N"
},
"children": [
{
"id": "cmisbzzxi010v19ddrz5wa47a",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "k5z8ahff89frva4uekyj0593",
"parentId": "cmisbzzxi010u19ddwe3gy5ua",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078150A1;0558;447094\",\"rsmi\":\"Cl[Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][OH:8])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]>CN(C)C=O.c1c[nH]cn1>[CH3:1][c:2]1[n:3][c:4]([S:5][CH2:6][CH2:7][O:8][Si:9]([CH3:10])([CH3:11])[C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][cH:17][c:18]1[N+:19](=[O:20])[O-:21]\"}",
"molecule": {
"id": "k5z8ahff89frva4uekyj0593",
"inchikey": "QLAGGSISYQIPRW-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO[Si](C)(C)C(C)(C)C)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzxi010w19ddaihx40qd",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzxi010v19ddrz5wa47a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisbzzxi010x19ddq1eswr1x",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "iyy0xuruy5ibu1c8utpavwjf",
"parentId": "cmisbzzxi010v19ddrz5wa47a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070078150A1;0496;447080\",\"rsmi\":\"F[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[n:14]1.[SH:10][CH2:11][CH2:12][OH:13]>[K+].O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9]([S:10][CH2:11][CH2:12][OH:13])[n:14]1\"}",
"molecule": {
"id": "iyy0xuruy5ibu1c8utpavwjf",
"inchikey": "CIIMDJCZOSHNGB-UHFFFAOYSA-N",
"smiles": "Cc1nc(SCCO)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisbzzxi010y19ddurt3isd6",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "y3pwwic3felj1k912esympkq",
"parentId": "cmisbzzxi010x19ddq1eswr1x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y3pwwic3felj1k912esympkq",
"inchikey": "JVLRFRZVCOWBDY-UHFFFAOYSA-N",
"smiles": "Cc1nc(F)ccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisbzzxi010z19ddan4toems",
"routeId": "cmisbzzxh010t19ddz6ffdwdr",
"moleculeId": "f36x0rxqtwpqyeqbxxak0tvj",
"parentId": "cmisbzzxi010x19ddq1eswr1x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f36x0rxqtwpqyeqbxxak0tvj",
"inchikey": "DGVVWUTYPXICAM-UHFFFAOYSA-N",
"smiles": "OCCS"
},
"children": []
}
]
}
]
}
]
}
}