Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1
InChiKey
QAXLPMYPXZBSCF-UHFFFAOYSA-N
Route Content Hash
c31d27d98b625744b28db3b24414f0c9c9831048f5824c579bf7b67b3929ea60
Route Signature
13929b4aaeb1b819745555a121c510948c55c47c54f610d92c442bf31d684ad4
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fn9001wboddzalk8bir",
"signature": "8c2546eaacf3a7651c2a49cbac855fa3d9103e9167dbab2c73fc11ca7cd353d6",
"contentHash": "17aeda6af5c68e81f3164ee5f41ad3cef1a90f6fb6c6bb40d7a386149ea85a34",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fn8001tboddi2suakqh",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03001",
"moleculeId": "srd7lgy8121fnqkjew0afuvq",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "srd7lgy8121fnqkjew0afuvq",
"inchikey": "QAXLPMYPXZBSCF-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fna001xbodd5itlgm3i",
"routeId": "cmisc0fn9001wboddzalk8bir",
"moleculeId": "srd7lgy8121fnqkjew0afuvq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110160199A1;0107;1074932\",\"rsmi\":\"Cl[CH2:13][CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][c:5]2[c:31]([cH:30]1)[NH:32][C:2](=[O:1])[CH2:3][CH2:4]2.[NH:14]1[CH2:15][CH2:16][N:17]([c:18]2[n:19][o:20][c:21]3[c:22]2[cH:23][cH:24][c:25]([Cl:26])[cH:27]3)[CH2:28][CH2:29]1>CC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[CH2:3][CH2:4][c:5]2[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][N:17]([c:18]4[n:19][o:20][c:21]5[c:22]4[cH:23][cH:24][c:25]([Cl:26])[cH:27]5)[CH2:28][CH2:29]3)[cH:30][c:31]2[NH:32]1\"}",
"molecule": {
"id": "srd7lgy8121fnqkjew0afuvq",
"inchikey": "QAXLPMYPXZBSCF-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCN3CCN(c4noc5cc(Cl)ccc45)CC3)cc2N1"
},
"children": [
{
"id": "cmisc0fna001yboddkx6gwrql",
"routeId": "cmisc0fn9001wboddzalk8bir",
"moleculeId": "dtvlfzl5kaeyihiwz6w1sm6p",
"parentId": "cmisc0fna001xbodd5itlgm3i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110160199A1;0105;1074930\",\"rsmi\":\"Cl[c:8]1[c:5]2[c:4]([cH:3][c:2]([Cl:1])[cH:7][cH:6]2)[o:16][n:15]1.[NH:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1>[Na+].O>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[c:8]([N:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1)[n:15][o:16]2\"}",
"molecule": {
"id": "dtvlfzl5kaeyihiwz6w1sm6p",
"inchikey": "LLNLKVNLPROIDY-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(N3CCNCC3)noc2c1"
},
"children": [
{
"id": "cmisc0fna0020boddgldqjx7d",
"routeId": "cmisc0fn9001wboddzalk8bir",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc0fna001yboddkx6gwrql",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc0fna0021boddwluvght1",
"routeId": "cmisc0fn9001wboddzalk8bir",
"moleculeId": "t2pmsinsch6k8b2bwmhyj4e1",
"parentId": "cmisc0fna001yboddkx6gwrql",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t2pmsinsch6k8b2bwmhyj4e1",
"inchikey": "POPXRBHETNDMFP-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(Cl)noc2c1"
},
"children": []
}
]
},
{
"id": "cmisc0fna001zboddbctn04e0",
"routeId": "cmisc0fn9001wboddzalk8bir",
"moleculeId": "ciz2gpkua5f05y8rcbh5imxf",
"parentId": "cmisc0fna001xbodd5itlgm3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ciz2gpkua5f05y8rcbh5imxf",
"inchikey": "SRMLSNBGMDJSJH-UHFFFAOYSA-N",
"smiles": "O=C1CCc2ccc(OCCCCCl)cc2N1"
},
"children": []
}
]
}
}