Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1CCC(c2nc3cc(Cl)ccc3o2)CN1
InChiKey
NPJRNIZGSITPRO-UHFFFAOYSA-N
Route Content Hash
d8f628ecc7200e3a1fac1a98faa2f433f12aa94f0088baebcd0dfcea4a7930d0
Route Signature
d14102ee9b22bcc2e5abc8fb35106242ca2648a5f0fa4767ccf9a3e26377515c
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ado01so7qdd4mp12v13",
"signature": "d14102ee9b22bcc2e5abc8fb35106242ca2648a5f0fa4767ccf9a3e26377515c",
"contentHash": "d8f628ecc7200e3a1fac1a98faa2f433f12aa94f0088baebcd0dfcea4a7930d0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ado01sn7qddd306jjx1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03294",
"moleculeId": "s3l8365olp2lqpv4lp2oe2zw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s3l8365olp2lqpv4lp2oe2zw",
"inchikey": "NPJRNIZGSITPRO-UHFFFAOYSA-N",
"smiles": "CC1CCC(c2nc3cc(Cl)ccc3o2)CN1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adp01sp7qddgixc4vl6",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "s3l8365olp2lqpv4lp2oe2zw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228377A1;0138;1565025\",\"rsmi\":\"CC(C)(C)OC(=O)[N:17]1[CH:2]([CH3:1])[CH2:3][CH2:4][CH:5]([c:6]2[n:7][c:8]3[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[o:15]2)[CH2:16]1>CCOC(C)=O.CCOC(C)=O.Cl>[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([c:6]2[n:7][c:8]3[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[o:15]2)[CH2:16][NH:17]1\"}",
"molecule": {
"id": "s3l8365olp2lqpv4lp2oe2zw",
"inchikey": "NPJRNIZGSITPRO-UHFFFAOYSA-N",
"smiles": "CC1CCC(c2nc3cc(Cl)ccc3o2)CN1"
},
"children": [
{
"id": "cmisc0adp01sq7qddqnpipzqf",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "pizk3l6epztfwc4kjff1sch5",
"parentId": "cmisc0adp01sp7qddgixc4vl6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228377A1;0135;1565024\",\"rsmi\":\"O=[C:6]([CH:5]1[CH2:4][CH2:3][CH:2]([CH3:1])[N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:16]1)[NH:7][c:8]1[c:9]([OH:15])[cH:10][cH:11][c:12]([Cl:13])[cH:14]1>Cc1ccccc1.O.O=S(Cl)Cl.c1ccncc1>[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([c:6]2[n:7][c:8]3[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[o:15]2)[CH2:16][N:17]1[C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "pizk3l6epztfwc4kjff1sch5",
"inchikey": "QBJWSICZZYHRGJ-UHFFFAOYSA-N",
"smiles": "CC1CCC(c2nc3cc(Cl)ccc3o2)CN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0adp01sr7qddsyya204y",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "bdx04bmf8jo44mf18y3e4bo2",
"parentId": "cmisc0adp01sq7qddqnpipzqf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228377A1;0132;1565023\",\"rsmi\":\"O[C:6]([CH:5]1[CH2:4][CH2:3][CH:2]([CH3:1])[N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:17]1)=[O:7].[NH2:8][c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([Cl:15])[cH:16]1>CCO.COc1nc(OC)nc([N+]2(C)CCOCC2)n1.Cl>[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[NH:8][c:9]2[c:10]([OH:11])[cH:12][cH:13][c:14]([Cl:15])[cH:16]2)[CH2:17][N:18]1[C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25]\"}",
"molecule": {
"id": "bdx04bmf8jo44mf18y3e4bo2",
"inchikey": "GGIVZUFOUISIFC-UHFFFAOYSA-N",
"smiles": "CC1CCC(C(=O)Nc2cc(Cl)ccc2O)CN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0adp01ss7qdd7hc2ah4n",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "jcmr13873qtw38v3997e65jo",
"parentId": "cmisc0adp01sr7qddsyya204y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140228377A1;0129;1565022\",\"rsmi\":\"C[O:8][C:6]([CH:5]1[CH2:4][CH2:3][CH:2]([CH3:1])[N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:9]1)=[O:7]>C1CCOC1.O.O.[Li]O>[CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[OH:8])[CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "jcmr13873qtw38v3997e65jo",
"inchikey": "TZCMQIKRCZLVQN-UHFFFAOYSA-N",
"smiles": "CC1CCC(C(=O)O)CN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0adp01su7qddd1uqkwli",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "nred77iela9m21ai2xepxak6",
"parentId": "cmisc0adp01ss7qdd7hc2ah4n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nred77iela9m21ai2xepxak6",
"inchikey": "HDRXORRYMWSTTC-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CCC(C)N(C(=O)OC(C)(C)C)C1"
},
"children": []
}
]
},
{
"id": "cmisc0adp01st7qdd50s31wu0",
"routeId": "cmisc0ado01so7qdd4mp12v13",
"moleculeId": "hovz0rwzmb0ztcyz389cjsrx",
"parentId": "cmisc0adp01sr7qddsyya204y",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hovz0rwzmb0ztcyz389cjsrx",
"inchikey": "SWFNPENEBHAHEB-UHFFFAOYSA-N",
"smiles": "Nc1cc(Cl)ccc1O"
},
"children": []
}
]
}
]
}
]
}
}