Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1
InChiKey
OCSNKHYEPYYPJB-UHFFFAOYSA-N
Route Content Hash
01c93c2732ab97d8e1269ae7f7a5fb9c4bf78af0538223a24a98bdcc15885630
Route Signature
a08a82c8bd882e8fdb7929d2a65b1be1fba64d08c151844369f98e4bb2c8cd6c
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b00048x7qddak0mlr1k",
"signature": "a08a82c8bd882e8fdb7929d2a65b1be1fba64d08c151844369f98e4bb2c8cd6c",
"contentHash": "01c93c2732ab97d8e1269ae7f7a5fb9c4bf78af0538223a24a98bdcc15885630",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b00048w7qddxjns8kv2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00436",
"moleculeId": "q3hu9p48xjlunyts97gw4fe0",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q3hu9p48xjlunyts97gw4fe0",
"inchikey": "OCSNKHYEPYYPJB-UHFFFAOYSA-N",
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b01048y7qdd5uu8zojm",
"routeId": "cmisc0b00048x7qddak0mlr1k",
"moleculeId": "q3hu9p48xjlunyts97gw4fe0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06200980B1;;504534\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([CH2:23][CH2:24][C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1\"}",
"molecule": {
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"inchikey": "OCSNKHYEPYYPJB-UHFFFAOYSA-N",
"smiles": "CCCOc1ccc(CCC(=O)N2CCOCC2)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US06200980B1;;504533\",\"rsmi\":\"O[C:25](/[CH:24]=[CH:23]/[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:34][cH:33]1)=[O:26].[NH:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[N:27]2[CH2:28][CH2:29][O:30][CH2:31][CH2:32]2)[cH:33][cH:34]1\"}",
"molecule": {
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"inchikey": "NVGVGODKSMDCHR-VQHVLOKHSA-N",
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},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US06200980B1;;504532\",\"rsmi\":\"CC(C)(C)[O:27][C:25](/[CH:24]=[CH:23]/[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:29][cH:28]1)=[O:26]>CO.[Na+].O>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[OH:27])[cH:28][cH:29]1\"}",
"molecule": {
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"smiles": "CCCOc1ccc(/C=C/C(=O)O)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"children": [
{
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"parentId": "cmisc0b0104917qddfz1s8fmh",
"isLeaf": false,
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"metadata": "{\"ID\":\"US06200980B1;;504531\",\"rsmi\":\"Br[c:22]1[cH:21][c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:33][cH:32]1.[CH2:23]=[CH:24][C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31]>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22](/[CH:23]=[CH:24]/[C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]1\"}",
"molecule": {
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"inchikey": "RVOAKTQRGNMQRD-ZRDIBKRKSA-N",
"smiles": "CCCOc1ccc(/C=C/C(=O)OC(C)(C)C)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0b0204947qdd2d8jr2tg",
"routeId": "cmisc0b00048x7qddak0mlr1k",
"moleculeId": "k50ghvx8ef1whs56tg8k2j6w",
"parentId": "cmisc0b0204927qddgttu0j5z",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US06200980B1;;504530\",\"rsmi\":\"O=C1CCC(=O)N1[Br:23].[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][cH:22][cH:24][cH:25]1>>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][c:22]([Br:23])[cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "CCCOc1ccc(Br)cc1-c1nc2c(c(C)nn2CCC)c(=O)[nH]1"
},
"children": [
{
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"metadata": "{\"ID\":\"US06200980B1;;504528\",\"rsmi\":\"O=[C:7]([c:6]1[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:24][cH:23][cH:22][cH:21]1)[NH:8][c:9]1[c:10]([C:11](=[O:12])[NH2:13])[c:14]([CH3:15])[n:16][n:17]1[CH2:18][CH2:19][CH3:20]>CCO.O.[Na+].O>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6](-[c:7]2[n:8][c:9]3[c:10]([c:11](=[O:12])[nH:13]2)[c:14]([CH3:15])[n:16][n:17]3[CH2:18][CH2:19][CH3:20])[cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US06200980B1;;504587\",\"rsmi\":\"Cl[C:7]([c:6]1[c:5]([O:4][CH2:3][CH2:2][CH3:1])[cH:25][cH:24][cH:23][cH:22]1)=[O:8].[NH2:9][c:10]1[c:11]([C:12]([NH2:13])=[O:14])[c:15]([CH3:16])[n:17][n:18]1[CH2:19][CH2:20][CH3:21]>c1ccncc1>[CH3:1][CH2:2][CH2:3][O:4][c:5]1[c:6]([C:7](=[O:8])[NH:9][c:10]2[c:11]([C:12]([NH2:13])=[O:14])[c:15]([CH3:16])[n:17][n:18]2[CH2:19][CH2:20][CH3:21])[cH:22][cH:23][cH:24][cH:25]1\"}",
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{
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{
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}
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]
}
]
}
}