Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1
InChiKey
SAYCNBSABYFWDW-UHFFFAOYSA-N
Route Content Hash
750cd358a08919c877f663e42ab1e7b23e8d6f7a052937b47599f2fff502761d
Route Signature
b24dd62995bc73f9df4919396b70e0f63d72eb02bbeadbe9d9b7af9efd79bbfb
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089x02sq5iddv02h5trx",
"signature": "b24dd62995bc73f9df4919396b70e0f63d72eb02bbeadbe9d9b7af9efd79bbfb",
"contentHash": "750cd358a08919c877f663e42ab1e7b23e8d6f7a052937b47599f2fff502761d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089w02sp5iddd2hd7cke",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05296",
"moleculeId": "g4t7xktozoeh9sp0rdq3p077",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g4t7xktozoeh9sp0rdq3p077",
"inchikey": "SAYCNBSABYFWDW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089x02sr5iddn727s4op",
"routeId": "cmisc089x02sq5iddv02h5trx",
"moleculeId": "g4t7xktozoeh9sp0rdq3p077",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0975;1384137\",\"rsmi\":\"O[C:20](=[O:21])[C:22]1([OH:23])[CH2:24][CH2:25]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]2)[cH:34]1>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[C:22]3([OH:23])[CH2:24][CH2:25]3)[cH:26][c:27]([C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]2)[cH:34]1\"}",
"molecule": {
"id": "g4t7xktozoeh9sp0rdq3p077",
"inchikey": "SAYCNBSABYFWDW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1"
},
"children": [
{
"id": "cmisc089x02ss5iddwdcahw4m",
"routeId": "cmisc089x02sq5iddv02h5trx",
"moleculeId": "w009vbrinse78pvuh07h16vi",
"parentId": "cmisc089x02sr5iddn727s4op",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0678;1384010\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28]1.[CH3:1][CH2:2][NH2:3]>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28]1\"}",
"molecule": {
"id": "w009vbrinse78pvuh07h16vi",
"inchikey": "LMTCZDQWSJMYEW-UHFFFAOYSA-N",
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC)ccc1OC"
},
"children": [
{
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"parentId": "cmisc089x02ss5iddwdcahw4m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
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"parentId": "cmisc089x02ss5iddwdcahw4m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0677;1384009\",\"rsmi\":\"Br[c:14]1[c:15]([CH:16]=[O:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]1.CC1(C)OB([c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:26]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH:16]=[O:17])[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25]2)[cH:26]1\"}",
"molecule": {
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"inchikey": "ILGGLENQWWUGRP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C=O)c1"
},
"children": [
{
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"routeId": "cmisc089x02sq5iddv02h5trx",
"moleculeId": "lihv8gqqn5169r4w9fld2trz",
"parentId": "cmisc089y02sv5iddhwlropco",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0676;1384008\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "lihv8gqqn5169r4w9fld2trz",
"inchikey": "XBSUKMMUZUPEQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": [
{
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"parentId": "cmisc089y02sw5iddc31xxezr",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc089y02sz5idd63z45qub",
"routeId": "cmisc089x02sq5iddv02h5trx",
"moleculeId": "sav8in9rfw1ukoa34o2in4nj",
"parentId": "cmisc089y02sw5iddc31xxezr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;0675;1384007\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1.[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "sav8in9rfw1ukoa34o2in4nj",
"inchikey": "YMZZEMPQYJBPFT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(Br)c1"
},
"children": [
{
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"molecule": {
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"smiles": "CCO"
},
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},
{
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"molecule": {
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"inchikey": "POTVGQUUEQTPNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(=O)O)cc1Br"
},
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}
]
}
]
},
{
"id": "cmisc089y02sx5iddzg1jfzge",
"routeId": "cmisc089x02sq5iddv02h5trx",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20130158036A1;0543;1383947\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"}",
"molecule": {
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}
]
}
]
}
]
},
{
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]
}
}