Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(C)c(F)cn4)n3)s2)CC1
InChiKey
NSVWMYAXOAOYBM-KLBFEONNSA-N
Route Content Hash
f230eb67ee77a0875ac32da14b72b5d0952860f1f804aa18907708f801db7ecf
Route Signature
d89afd84a175dc26e740217bc67ae1debe47d2370ba3413c8cceee6a87871704
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07jc00325iddxnarhk1q",
"signature": "d89afd84a175dc26e740217bc67ae1debe47d2370ba3413c8cceee6a87871704",
"contentHash": "f230eb67ee77a0875ac32da14b72b5d0952860f1f804aa18907708f801db7ecf",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jc00315iddhtem9fop",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06247",
"moleculeId": "k1q60t4ghajwo7jreqy6qbca",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "k1q60t4ghajwo7jreqy6qbca",
"inchikey": "NSVWMYAXOAOYBM-KLBFEONNSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(C)c(F)cn4)n3)s2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07jc00335iddjc84ezry",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "k1q60t4ghajwo7jreqy6qbca",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100250A1;0319;1511908\",\"rsmi\":\"Br[c:19]1[n:20][c:21]([NH:22][c:23]2[n:24][cH:25][c:26]([F:27])[c:28]([CH3:29])[cH:30]2)[cH:31][c:32]([CH3:33])[cH:34]1.[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@H:11]([C:12]([CH3:13])([OH:14])[c:15]2[n:16][cH:17][cH:18][s:35]2)[CH2:36][CH2:37]1>CC(=O)O.CC(=O)O.CC(C)(C)C(=O)O.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@H:11]([C:12]([CH3:13])([OH:14])[c:15]2[n:16][cH:17][c:18](-[c:19]3[n:20][c:21]([NH:22][c:23]4[n:24][cH:25][c:26]([F:27])[c:28]([CH3:29])[cH:30]4)[cH:31][c:32]([CH3:33])[cH:34]3)[s:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "k1q60t4ghajwo7jreqy6qbca",
"inchikey": "NSVWMYAXOAOYBM-KLBFEONNSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2ncc(-c3cc(C)cc(Nc4cc(C)c(F)cn4)n3)s2)CC1"
},
"children": [
{
"id": "cmisc07jd00345iddq53ro7q7",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "qvg4ebueam533ktpv68ogurl",
"parentId": "cmisc07jc00335iddjc84ezry",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100250A1;0199;1511880\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@H:11]([C:12]([CH3:13])=[O:14])[CH2:20][CH2:21]1.[cH:15]1[n:16][cH:17][cH:18][s:19]1>C1CCOC1.CC(C)[Mg]Cl.Cl.[Li+]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@H:11]([C:12]([CH3:13])([OH:14])[c:15]2[n:16][cH:17][cH:18][s:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "qvg4ebueam533ktpv68ogurl",
"inchikey": "DPICWFNMDIIHJN-RRNIMWOJSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)(O)c2nccs2)CC1"
},
"children": [
{
"id": "cmisc07jd00365iddd9dsvmq1",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "zebzul87zvby7cfs3db6gzrn",
"parentId": "cmisc07jd00345iddq53ro7q7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zebzul87zvby7cfs3db6gzrn",
"inchikey": "VMMAHBOAJLYGKQ-HAQNSBGRSA-N",
"smiles": "CCCCOC(=O)[C@H]1CC[C@H](C(C)=O)CC1"
},
"children": []
},
{
"id": "cmisc07jd00375idd34pr7d16",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "ja5mq3nwbqwnkig029d6snaj",
"parentId": "cmisc07jd00345iddq53ro7q7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ja5mq3nwbqwnkig029d6snaj",
"inchikey": "FZWLAAWBMGSTSO-UHFFFAOYSA-N",
"smiles": "c1cscn1"
},
"children": []
}
]
},
{
"id": "cmisc07jd00355iddlbh43lof",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "q5ce0fph3xqitdyvsfubws8h",
"parentId": "cmisc07jc00335iddjc84ezry",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140100250A1;0317;1511907\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:17][c:15]([Br:16])[n:14]1.[NH2:5][c:6]1[n:7][cH:8][c:9]([F:10])[c:11]([CH3:12])[cH:13]1>CC(C)(C)O.Cl[Pd]Cl.[Fe+2].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][c:9]([F:10])[c:11]([CH3:12])[cH:13]2)[n:14][c:15]([Br:16])[cH:17]1\"}",
"molecule": {
"id": "q5ce0fph3xqitdyvsfubws8h",
"inchikey": "XTFKCNHHXUFZMG-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Nc2cc(C)c(F)cn2)c1"
},
"children": [
{
"id": "cmisc07jd00385idd5oxfy3ci",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "mfo17zx1h4dps36o2l0ffw7i",
"parentId": "cmisc07jd00355iddlbh43lof",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mfo17zx1h4dps36o2l0ffw7i",
"inchikey": "OHBIPNNTWKNAGC-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)nc(Br)c1"
},
"children": []
},
{
"id": "cmisc07jd00395iddhv9ogqtf",
"routeId": "cmisc07jc00325iddxnarhk1q",
"moleculeId": "iz50mssq4zcsdndd6derovl6",
"parentId": "cmisc07jd00355iddlbh43lof",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iz50mssq4zcsdndd6derovl6",
"inchikey": "RKMOPXJNMQWPLH-UHFFFAOYSA-N",
"smiles": "Cc1cc(N)ncc1F"
},
"children": []
}
]
}
]
}
}