Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)CNC(=O)c1ccc2cccc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChiKey
YOSRFXJZXNWLMI-UHFFFAOYSA-N
Route Content Hash
b9fdb34f0b110409e9faa78dac002b2d7389fd49d75f9b310cc1337eab3cdf29
Route Signature
10cb4da2ea1a0e22c0300490dfb051311456bc7323690c6f549e7591bf88ea0c
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aik02ak7qddkk5f5l1l",
"signature": "10cb4da2ea1a0e22c0300490dfb051311456bc7323690c6f549e7591bf88ea0c",
"contentHash": "b9fdb34f0b110409e9faa78dac002b2d7389fd49d75f9b310cc1337eab3cdf29",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aik02aj7qddtdcby316",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01291",
"moleculeId": "yno6plt8o32az38a61x43u7w",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yno6plt8o32az38a61x43u7w",
"inchikey": "YOSRFXJZXNWLMI-UHFFFAOYSA-N",
"smiles": "CCC(CC)CNC(=O)c1ccc2cccc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0aik02ak7qddkk5f5l1l",
"moleculeId": "yno6plt8o32az38a61x43u7w",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05095038;;246614\",\"rsmi\":\"O[C:25]([c:24]1[cH:23][c:20]([O:21][CH3:22])[c:19]([CH2:18][c:17]2[cH:16][cH:15][cH:14][c:13]3[cH:12][cH:11][c:10]([C:8]([NH:7][CH2:6][CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:9])[cH:41][c:40]32)[cH:39][cH:38]1)=[O:26].[NH2:27][S:28](=[O:29])(=[O:30])[c:31]1[c:32]([CH3:33])[cH:34][cH:35][cH:36][cH:37]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH2:6][NH:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][c:17]([CH2:18][c:19]3[c:20]([O:21][CH3:22])[cH:23][c:24]([C:25](=[O:26])[NH:27][S:28](=[O:29])(=[O:30])[c:31]4[c:32]([CH3:33])[cH:34][cH:35][cH:36][cH:37]4)[cH:38][cH:39]3)[c:40]2[cH:41]1\"}",
"molecule": {
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"smiles": "CCC(CC)CNC(=O)c1ccc2cccc(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1"
},
"children": [
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"isLeaf": false,
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"metadata": "{\"ID\":\"US05095038;;246613\",\"rsmi\":\"C[O:27][C:25]([c:24]1[cH:23][c:20]([O:21][CH3:22])[c:19]([CH2:18][c:17]2[cH:16][cH:15][cH:14][c:13]3[cH:12][cH:11][c:10]([C:8]([NH:7][CH2:6][CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:9])[cH:31][c:30]32)[cH:29][cH:28]1)=[O:26]>C1CCOC1.CO.O.O.[Li+].O>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH2:6][NH:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][c:17]([CH2:18][c:19]3[c:20]([O:21][CH3:22])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]3)[c:30]2[cH:31]1\"}",
"molecule": {
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"smiles": "CCC(CC)CNC(=O)c1ccc2cccc(Cc3ccc(C(=O)O)cc3OC)c2c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US05095038;;246612\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][c:17]([CH2:18][c:19]3[c:20]([O:21][CH3:22])[cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]3)[c:31]2[cH:32]1.[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH2:6][NH2:7]>CCN=C=NCCCN(C)C.CN(C)C=O.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[CH2:6][NH:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]2[cH:14][cH:15][cH:16][c:17]([CH2:18][c:19]3[c:20]([O:21][CH3:22])[cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]3)[c:31]2[cH:32]1\"}",
"molecule": {
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"smiles": "CCC(CC)CNC(=O)c1ccc2cccc(Cc3ccc(C(=O)OC)cc3OC)c2c1"
},
"children": [
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"molecule": {
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"smiles": "CCC(CC)CN"
},
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},
{
"id": "cmisc0aim02aq7qddhyldreqz",
"routeId": "cmisc0aik02ak7qddkk5f5l1l",
"moleculeId": "apws0z0b9fd73axxedxfc0ni",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US05095038;;246611\",\"rsmi\":\"O=S(=O)(O)[OH:22].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH3:9])[c:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]3[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:23][c:24]23)[cH:25][cH:26]1>CC(C)=O.CN(C)C=O.O=[Cr](=O)=O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH3:9])[c:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]3[cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[cH:23][c:24]23)[cH:25][cH:26]1\"}",
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"smiles": "COC(=O)c1ccc(Cc2cccc3ccc(C(=O)O)cc23)c(OC)c1"
},
"children": [
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"metadata": "{\"ID\":\"US05095038;;246610\",\"rsmi\":\"CC(O)=[O:21].N#[C:20][c:19]1[cH:18][cH:17][c:16]2[cH:15][cH:14][cH:13][c:12]([CH2:11][c:10]3[c:7]([O:8][CH3:9])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:25][cH:24]3)[c:23]2[cH:22]1>O.O.O=[PH2]O.[Na+].[Ni].c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([O:8][CH3:9])[c:10]([CH2:11][c:12]2[cH:13][cH:14][cH:15][c:16]3[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][c:23]23)[cH:24][cH:25]1\"}",
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{
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{
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{
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}
}