Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCc1[nH]nc(C(N)=O)c1N
InChiKey
WIQCYTPFBIQRBN-UHFFFAOYSA-N
Route Signature
0feb29b26dcece34533f45a4638e3b22b3fd196bba89a2ac141feeaef0054dac
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003j01n819ddar52l1w3",
"signature": "0feb29b26dcece34533f45a4638e3b22b3fd196bba89a2ac141feeaef0054dac",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyg0105a8dd8qvgpyuv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03005",
"moleculeId": "r88evh2ky9amotj83ct5ek6u",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r88evh2ky9amotj83ct5ek6u",
"inchikey": "WIQCYTPFBIQRBN-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003j01n919ddhvgoivcx",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "r88evh2ky9amotj83ct5ek6u",
"parentId": null,
"reactionStepId": "ht7zpx46y4vqbd0d6mrmktg5",
"isLeaf": false,
"molecule": {
"id": "r88evh2ky9amotj83ct5ek6u",
"inchikey": "WIQCYTPFBIQRBN-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1N"
},
"reactionStep": {
"id": "ht7zpx46y4vqbd0d6mrmktg5",
"reactionHash": "4053a26e7a84d0c8a76cbce0245869a47860e2b73518d23446ba62c0db682ed4",
"template": null,
"metadata": "{\"ID\":\"US20050070557A1;0255;239625\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:13][n:12][c:8]1[C:9]([NH2:10])=[O:11]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([NH2:7])[c:8]([C:9]([NH2:10])=[O:11])[n:12][nH:13]1\"}"
},
"children": [
{
"id": "cmisc003j01na19dd7gfsx4qv",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "uwl2cp3yohzhkglllqokycjd",
"parentId": "cmisc003j01n919ddhvgoivcx",
"reactionStepId": "twiug2iv77i3mnx1qyviw37x",
"isLeaf": false,
"molecule": {
"id": "uwl2cp3yohzhkglllqokycjd",
"inchikey": "XELMEYYDWVXIMJ-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(N)=O)c1[N+](=O)[O-]"
},
"reactionStep": {
"id": "twiug2iv77i3mnx1qyviw37x",
"reactionHash": "8c251310bd1ca28259ef9f26859e1bdea370873672d39c86dfdc340881985a5a",
"template": null,
"metadata": "{\"ID\":\"US20050070557A1;0253;239624\",\"rsmi\":\"C[N:12](C)C=O.O[C:11]([c:10]1[c:6]([N+:7](=[O:8])[O-:9])[c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:15][n:14]1)=[O:13]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11]([NH2:12])=[O:13])[n:14][nH:15]1\"}"
},
"children": [
{
"id": "cmisc003k01nb19ddqsrxkzm3",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "g1h82aep38y0m8cz38izm89g",
"parentId": "cmisc003j01na19dd7gfsx4qv",
"reactionStepId": "prdycl776jw2f588z0dkr83a",
"isLeaf": false,
"molecule": {
"id": "g1h82aep38y0m8cz38izm89g",
"inchikey": "UFCMUDVSJAUBEC-UHFFFAOYSA-N",
"smiles": "CCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]"
},
"reactionStep": {
"id": "prdycl776jw2f588z0dkr83a",
"reactionHash": "6b56861dfd63f6bdcad35868b6d8ba3d490d5b3b777aa8d654b1143e8ce118f1",
"template": null,
"metadata": "{\"ID\":\"US20050070557A1;0251;239623\",\"rsmi\":\"O[N+:7](=[O:8])[O-:9].[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1>O=S(=O)(O)O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[c:10]([C:11](=[O:12])[OH:13])[n:14][nH:15]1\"}"
},
"children": [
{
"id": "cmisc003k01nd19ddkuadrrp0",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "agtalm7rj1lqc9qfcfspf1o6",
"parentId": "cmisc003k01nb19ddqsrxkzm3",
"reactionStepId": "q9kpiyvs2q2ijiw0xusbuohh",
"isLeaf": false,
"molecule": {
"id": "agtalm7rj1lqc9qfcfspf1o6",
"inchikey": "ZJTXSGLJNBAMJS-UHFFFAOYSA-N",
"smiles": "CCCCc1cc(C(=O)O)n[nH]1"
},
"reactionStep": {
"id": "q9kpiyvs2q2ijiw0xusbuohh",
"reactionHash": "aa929edd7af9bfc609025b12c6115bf76b2206d57ca2d464eeb106b54a5858be",
"template": null,
"metadata": "{\"ID\":\"US20050070557A1;0249;239622\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[cH:6][c:5]([CH2:4][CH2:3][CH2:2][CH3:1])[nH:12][n:11]1)=[O:9]>C1COCCO1.Cl.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[n:11][nH:12]1\"}"
},
"children": [
{
"id": "cmisc003k01nf19ddtjpf9eo5",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "g9qhfj9prdx7qgbosx9s9o55",
"parentId": "cmisc003k01nd19ddkuadrrp0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "g9qhfj9prdx7qgbosx9s9o55",
"inchikey": "ABVBXYCVSKUFHO-UHFFFAOYSA-N",
"smiles": "CCCCc1cc(C(=O)OCC)n[nH]1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc003k01ne19ddeij17i3w",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc003k01nb19ddqsrxkzm3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc003k01nc19ddlt2vt6an",
"routeId": "cmisc003j01n819ddar52l1w3",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc003j01na19dd7gfsx4qv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}