Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1cnccc1-c1cn(C)c(=O)c2cc(CN3CCN(S(C)(=O)=O)C[C@H]3C)oc12
InChiKey
HODLGFLRFMOVJV-MRXNPFEDSA-N
Route Content Hash
e0dac799ee47e870bbb9f0069f34d705afb6a1d6ad1d214f5dae83dccd71a098
Route Signature
1ce539af080a10d46fcd1d1915f87508eda5cc4d735aab2274d39ae170501367
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vn01a25iddf87j4ajw",
"signature": "1ce539af080a10d46fcd1d1915f87508eda5cc4d735aab2274d39ae170501367",
"contentHash": "e0dac799ee47e870bbb9f0069f34d705afb6a1d6ad1d214f5dae83dccd71a098",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vn01a15iddhsraxhy2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01620",
"moleculeId": "zrm0x1opoyo1u44wuxla1xg4",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zrm0x1opoyo1u44wuxla1xg4",
"inchikey": "HODLGFLRFMOVJV-MRXNPFEDSA-N",
"smiles": "COCCOc1cnccc1-c1cn(C)c(=O)c2cc(CN3CCN(S(C)(=O)=O)C[C@H]3C)oc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vo01a35idd5bwt2xmc",
"routeId": "cmisc07vn01a25iddf87j4ajw",
"moleculeId": "zrm0x1opoyo1u44wuxla1xg4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016966A1;0640;1824391\",\"rsmi\":\"Br[c:8]1[cH:9][n:10]([CH3:11])[c:12](=[O:13])[c:14]2[c:15]1[o:16][c:17]([CH2:18][N:19]1[CH2:20][CH2:21][N:22]([S:23]([CH3:24])(=[O:25])=[O:26])[CH2:27][C@H:28]1[CH3:29])[cH:30]2.CC1(C)OB([c:7]2[c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:34][n:33][cH:32][cH:31]2)OC1(C)C>>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[c:7](-[c:8]2[cH:9][n:10]([CH3:11])[c:12](=[O:13])[c:14]3[c:15]2[o:16][c:17]([CH2:18][N:19]2[CH2:20][CH2:21][N:22]([S:23]([CH3:24])(=[O:25])=[O:26])[CH2:27][C@H:28]2[CH3:29])[cH:30]3)[cH:31][cH:32][n:33][cH:34]1\"}",
"molecule": {
"id": "zrm0x1opoyo1u44wuxla1xg4",
"inchikey": "HODLGFLRFMOVJV-MRXNPFEDSA-N",
"smiles": "COCCOc1cnccc1-c1cn(C)c(=O)c2cc(CN3CCN(S(C)(=O)=O)C[C@H]3C)oc12"
},
"children": [
{
"id": "cmisc07vo01a45iddb913e84b",
"routeId": "cmisc07vn01a25iddf87j4ajw",
"moleculeId": "vfqzopj4oikeptxcnsywbvxv",
"parentId": "cmisc07vo01a35idd5bwt2xmc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vfqzopj4oikeptxcnsywbvxv",
"inchikey": "AETWBQNDEJWZTI-UHFFFAOYSA-N",
"smiles": "COCCOc1cnccc1B1OC(C)(C)C(C)(C)O1"
},
"children": []
},
{
"id": "cmisc07vo01a55iddt8eke5g5",
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"moleculeId": "tlkq64lscleit07hismql3g9",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20160016966A1;0443;1824279\",\"rsmi\":\"O=[CH:12][c:13]1[cH:14][c:15]2[c:16]([o:17]1)[c:18]([Br:19])[cH:20][n:21]([CH3:22])[c:23]2=[O:24].[CH3:1][C@@H:2]1[CH2:3][N:4]([S:5]([CH3:6])(=[O:7])=[O:8])[CH2:9][CH2:10][NH:11]1>CC(=O)O.CO>[CH3:1][C@@H:2]1[CH2:3][N:4]([S:5]([CH3:6])(=[O:7])=[O:8])[CH2:9][CH2:10][N:11]1[CH2:12][c:13]1[cH:14][c:15]2[c:16]([o:17]1)[c:18]([Br:19])[cH:20][n:21]([CH3:22])[c:23]2=[O:24]\"}",
"molecule": {
"id": "tlkq64lscleit07hismql3g9",
"inchikey": "YFGAENDDPLUACK-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(Br)c2o1"
},
"children": [
{
"id": "cmisc07vo01a65iddu0pjgzb1",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016966A1;0439;1824276\",\"rsmi\":\"Cl[S:5]([CH3:6])(=[O:7])=[O:8].[CH3:1][C@@H:2]1[CH2:3][NH:4][CH2:9][CH2:10][NH:11]1>C1CCOC1.Cl.[Na+].O>[CH3:1][C@@H:2]1[CH2:3][N:4]([S:5]([CH3:6])(=[O:7])=[O:8])[CH2:9][CH2:10][NH:11]1\"}",
"molecule": {
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"smiles": "C[C@@H]1CN(S(C)(=O)=O)CCN1"
},
"children": [
{
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"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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},
{
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"molecule": {
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"inchikey": "JOMNTHCQHJPVAZ-RXMQYKEDSA-N",
"smiles": "C[C@@H]1CNCCN1"
},
"children": []
}
]
},
{
"id": "cmisc07vp01a75iddmbr5yh1g",
"routeId": "cmisc07vn01a25iddf87j4ajw",
"moleculeId": "tl6rrb7npaylubn699izi9oq",
"parentId": "cmisc07vo01a55iddt8eke5g5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016966A1;0437;1824274\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][c:4]([Br:5])[c:6]2[c:7]([cH:8][c:9]([CH:10]=[O:11])[o:12]2)[c:13]1=[O:14]>C1CCOC1.O=C(O)O.[Cs+].[Cs+]>[CH3:1][n:2]1[cH:3][c:4]([Br:5])[c:6]2[c:7]([cH:8][c:9]([CH:10]=[O:11])[o:12]2)[c:13]1=[O:14]\"}",
"molecule": {
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"inchikey": "XKFNMNHUUDOEHY-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)c2oc(C=O)cc2c1=O"
},
"children": [
{
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"molecule": {
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"smiles": "CI"
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{
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"molecule": {
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"smiles": "O=Cc1cc2c(=O)[nH]cc(Br)c2o1"
},
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}
]
}
]
}
]
}
}