Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)ccc2n1
InChiKey
BYZNGWXDOMLVBH-UHFFFAOYSA-N
Route Content Hash
28480705b3d71432afd0129eb64550242552f5612dc0fdedc669effcaf6ad1dd
Route Signature
2d6a5f6fb53a258d2240b1a1f94ff7bd67ce986cc070979186ba57cc8fa16914
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": "cmisbzwzs017jzfdd14wpio7m",
"signature": "2d6a5f6fb53a258d2240b1a1f94ff7bd67ce986cc070979186ba57cc8fa16914",
"contentHash": "28480705b3d71432afd0129eb64550242552f5612dc0fdedc669effcaf6ad1dd",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzwzr017izfddk22ks41v",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01298",
"moleculeId": "sqe9j4j8zoh0db36c66xxw4v",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "sqe9j4j8zoh0db36c66xxw4v",
"inchikey": "BYZNGWXDOMLVBH-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)ccc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwzt017kzfddhm3dl7ke",
"routeId": "cmisbzwzs017jzfdd14wpio7m",
"moleculeId": "sqe9j4j8zoh0db36c66xxw4v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035168A1;0746;1176436\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:21][c:20]1[cH:19][c:17]([CH3:18])[c:16]([CH2:15][NH:14][C:12]([c:11]2[cH:10][n:9]([CH2:8][c:7]3[cH:6][cH:5][c:4]4[n:3][c:2]([CH3:1])[cH:30][cH:29][c:28]4[cH:27]3)[n:26][n:25]2)=[O:13])[c:23]([CH3:24])[n:22]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([CH2:8][n:9]3[cH:10][c:11]([C:12](=[O:13])[NH:14][CH2:15][c:16]4[c:17]([CH3:18])[cH:19][c:20]([NH2:21])[n:22][c:23]4[CH3:24])[n:25][n:26]3)[cH:27][c:28]2[cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "BYZNGWXDOMLVBH-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)ccc2n1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035168A1;0745;1176435\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH3:15])[c:16]1[CH2:17][NH:18][C:19](=[O:20])[C:21]#[CH:22].[N:23]([CH2:24][c:25]1[cH:26][cH:27][c:28]2[n:29][c:30]([CH3:31])[cH:32][cH:33][c:34]2[cH:35]1)=[N+:36]=[N-:37]>CC(C)(C)O.O.O.O.O.O.O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O.[Cu+2].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH3:15])[c:16]1[CH2:17][NH:18][C:19](=[O:20])[c:21]1[cH:22][n:23]([CH2:24][c:25]2[cH:26][cH:27][c:28]3[n:29][c:30]([CH3:31])[cH:32][cH:33][c:34]3[cH:35]2)[n:36][n:37]1\"}",
"molecule": {
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"inchikey": "UZFKNOVJCLTNHV-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)nn3)ccc2n1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20120035168A1;0743;1176433\",\"rsmi\":\"O[C:3]([C:2]#[CH:1])=[O:4].[NH2:5][CH2:6][c:7]1[c:8]([CH3:9])[n:10][c:11]([NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][c:21]1[CH3:22]>CCCP(=O)=O.CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl>[CH:1]#[C:2][C:3](=[O:4])[NH:5][CH2:6][c:7]1[c:8]([CH3:9])[n:10][c:11]([NH:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][c:21]1[CH3:22]\"}",
"molecule": {
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"smiles": "C#CC(=O)NCc1c(C)cc(NC(=O)OC(C)(C)C)nc1C"
},
"children": [
{
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},
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},
{
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"parentId": "cmisbzwzt017mzfddzxqjjzzg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120035168A1;0445;1176408\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH3:15])[c:16]1[C:17]#[N:18]>CO.N.[Ni]>[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH3:15])[c:16]1[CH2:17][NH2:18]\"}",
"molecule": {
"id": "nlz11lb0ovm4lfdqkly6k5yy",
"inchikey": "LXDSHZCTNZCBOS-UHFFFAOYSA-N",
"smiles": "Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CN"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120035168A1;0444;1176407\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12].[CH3:1][c:2]1[cH:3][c:4]([NH2:5])[n:13][c:14]([CH3:15])[c:16]1[C:17]#[N:18]>C1CCOC1.CN(C)c1ccncc1.CO.ClCCl.OO.[Na+].O>[CH3:1][c:2]1[cH:3][c:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[n:13][c:14]([CH3:15])[c:16]1[C:17]#[N:18]\"}",
"molecule": {
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"inchikey": "XNBKAPBUZHEDAX-UHFFFAOYSA-N",
"smiles": "Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1C#N"
},
"children": [
{
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{
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]
}
]
}
]
},
{
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"parentId": "cmisbzwzt017lzfddabhbtfl0",
"isLeaf": false,
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"metadata": "{\"ID\":\"US20120035168A1;0744;1176434\",\"rsmi\":\"O=P(c1ccccc1)(c1ccccc1)[N:9]=[N+:10]=[N-:11].O[CH2:8][c:7]1[cH:6][cH:5][c:4]2[n:3][c:2]([CH3:1])[cH:15][cH:14][c:13]2[cH:12]1>C1CCC2=NCCCN2CC1.CN(C)C=O.O>[CH3:1][c:2]1[n:3][c:4]2[cH:5][cH:6][c:7]([CH2:8][N:9]=[N+:10]=[N-:11])[cH:12][c:13]2[cH:14][cH:15]1\"}",
"molecule": {
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{
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}
]
}
}