Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CNc2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3cc2N2CCOCC2)cc1
InChiKey
ZOCDUTZHNUFEPJ-UHFFFAOYSA-N
Route Content Hash
625344016cec3aa89d5ad752a0a1da52e939e7e9e384df1f4b44bd9fdbf36b8c
Route Signature
6d03ddc49e621754f7797188cc208cbffa9cebe26a11eccdb8ff6369eb9266a0
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": "cmisc0ael01wc7qddyqwvjf5u",
"signature": "6d03ddc49e621754f7797188cc208cbffa9cebe26a11eccdb8ff6369eb9266a0",
"contentHash": "625344016cec3aa89d5ad752a0a1da52e939e7e9e384df1f4b44bd9fdbf36b8c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ael01wb7qddvczjps5u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00622",
"moleculeId": "hnu7o0jj5oo084rh5n9balzi",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hnu7o0jj5oo084rh5n9balzi",
"inchikey": "ZOCDUTZHNUFEPJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3cc2N2CCOCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aem01wd7qddky3pvjfi",
"routeId": "cmisc0ael01wc7qddyqwvjf5u",
"moleculeId": "hnu7o0jj5oo084rh5n9balzi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08735384B2;0170;1463448\",\"rsmi\":\"Br[c:14]1[cH:13][cH:12][c:11]2[n:10][c:9]([NH:8][CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:35][cH:34]3)[c:27]([N:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:26][c:25]2[cH:24]1.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>CC(=O)O.CCOC(C)=O.CN(C)C=O.[Fe+2].[K+].[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][c:9]2[n:10][c:11]3[cH:12][cH:13][c:14]([B:15]4[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]4)[cH:24][c:25]3[cH:26][c:27]2[N:28]2[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "hnu7o0jj5oo084rh5n9balzi",
"inchikey": "ZOCDUTZHNUFEPJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3cc2N2CCOCC2)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"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": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US08735384B2;0168;1463447\",\"rsmi\":\"I[c:19]1[c:9]([NH:8][CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:27][cH:26]2)[n:10][c:11]2[cH:12][cH:13][c:14]([Br:15])[cH:16][c:17]2[cH:18]1.[NH:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1>CC(C)C(=O)C1CCCCC1=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][c:9]2[n:10][c:11]3[cH:12][cH:13][c:14]([Br:15])[cH:16][c:17]3[cH:18][c:19]2[N:20]2[CH2:21][CH2:22][O:23][CH2:24][CH2:25]2)[cH:26][cH:27]1\"}",
"molecule": {
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"inchikey": "PIHLGMXHZZIHFP-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2nc3ccc(Br)cc3cc2N2CCOCC2)cc1"
},
"children": [
{
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"molecule": {
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},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US08735384B2;0166;1463446\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]2[cH:12][cH:13][c:14]([Br:15])[cH:16][c:17]2[cH:18][c:19]1[I:20].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH2:8])[cH:21][cH:22]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][NH:8][c:9]2[n:10][c:11]3[cH:12][cH:13][c:14]([Br:15])[cH:16][c:17]3[cH:18][c:19]2[I:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "KJYLVJMQSJUPIP-UHFFFAOYSA-N",
"smiles": "COc1ccc(CNc2nc3ccc(Br)cc3cc2I)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)cc1"
},
"children": []
},
{
"id": "cmisc0aen01wj7qdd5zfflxoc",
"routeId": "cmisc0ael01wc7qddyqwvjf5u",
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"metadata": "{\"ID\":\"US08735384B2;0164;1463445\",\"rsmi\":\"I[I:13].[Cl:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][c:10]2[cH:11][cH:12]1>C1CCOC1.C1CCOC1.CCCCCC.CCOCC.O.O.[Li]CCCC>[Cl:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][c:10]2[cH:11][c:12]1[I:13]\"}",
"molecule": {
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"inchikey": "QMOWQGDNWJIGAV-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccc(Br)cc2cc1I"
},
"children": [
{
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"molecule": {
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"inchikey": "YXRDWUJAJLDABJ-UHFFFAOYSA-N",
"smiles": "Clc1ccc2cc(Br)ccc2n1"
},
"children": []
},
{
"id": "cmisc0aen01wl7qddy5o441qc",
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"moleculeId": "jgr163woggqzrdt1u6h8sx60",
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"molecule": {
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"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
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}
]
}
]
}
}