Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12
InChiKey
AMTVLONRMMZZES-UHFFFAOYSA-N
Route Content Hash
4c26e556d089103e1b5b6a7d333d54aeb37ea633b366f912a9f6adc6ca3e5ce4
Route Signature
11f5868dbe63bdc8e980bae138be05d89953b05dff1dabb9ec5474fb23e46c64
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": "cmisbzwz8015rzfddvb16dupn",
"signature": "11f5868dbe63bdc8e980bae138be05d89953b05dff1dabb9ec5474fb23e46c64",
"contentHash": "4c26e556d089103e1b5b6a7d333d54aeb37ea633b366f912a9f6adc6ca3e5ce4",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0fyn01gtbodd131gzzpb",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04200",
"moleculeId": "ih3g1f3r1pfyg5h0v1lilsxn",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ih3g1f3r1pfyg5h0v1lilsxn",
"inchikey": "AMTVLONRMMZZES-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisbzwz8015szfddkzedvr9r",
"routeId": "cmisbzwz8015rzfddvb16dupn",
"moleculeId": "ih3g1f3r1pfyg5h0v1lilsxn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;2095;870130\",\"rsmi\":\"O[C:9]([CH3:10])([c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1)[CH:18]1[CH2:19][CH2:20]1.[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:21]2[cH:22][cH:23][cH:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][c:8]([C:9]([CH3:10])([c:11]3[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]3)[CH:18]3[CH2:19][CH2:20]3)[c:21]2[cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "AMTVLONRMMZZES-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2c(C(C)(c3ccc(Cl)cc3)C3CC3)c[nH]c12"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100105744A1;1070;869954\",\"rsmi\":\"Br[Mg][CH:11]1[CH2:12][CH2:13]1.[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1>C1CCOC1.CC#N.CCOCC.O>[CH3:1][C:2]([OH:3])([c:4]1[cH:5][cH:6][c:7]([Cl:8])[cH:9][cH:10]1)[CH:11]1[CH2:12][CH2:13]1\"}",
"molecule": {
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"inchikey": "OSFCGPVNQAPOHW-UHFFFAOYSA-N",
"smiles": "CC(O)(c1ccc(Cl)cc1)C1CC1"
},
"children": [
{
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"molecule": {
"id": "o9gvw85vo56ujwa2o8t16asz",
"inchikey": "QUPLLJGAJVXXBW-UHFFFAOYSA-M",
"smiles": "[Br][Mg][CH]1CC1"
},
"children": []
},
{
"id": "cmisbzwz9015wzfddo8oat6kn",
"routeId": "cmisbzwz8015rzfddvb16dupn",
"moleculeId": "tvfevrhqb9osiea4cc46wqy6",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BUZYGTVTZYSBCU-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(Cl)cc1"
},
"children": []
}
]
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;0594;869861\",\"rsmi\":\"CC(C)(C)OC(=O)[n:6]1[c:5]2[c:4]([CH2:3][S:2][CH3:1])[cH:12][cH:11][cH:10][c:9]2[cH:8][cH:7]1>CO.CO.[Na+]>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "MWICXUYIQYTEBI-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2cc[nH]c12"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100105744A1;0590;869860\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9]1)[cH:10][cH:11][n:12]2[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][SH:2]>CN(C)C=O.O.[Na+]>[CH3:1][S:2][CH2:3][c:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9]1)[cH:10][cH:11][n:12]2[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "LAZXJPGSRYASCK-UHFFFAOYSA-N",
"smiles": "CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12"
},
"children": [
{
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"parentId": "cmisbzwz9015xzfdd4ll2fl9w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105744A1;0587;869859\",\"rsmi\":\"O=C1CCC(=O)N1[Br:17].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]2[cH:12][cH:13][cH:14][c:15]([CH3:16])[c:18]12>ClC(Cl)(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[n:8]1[cH:9][cH:10][c:11]2[cH:12][cH:13][cH:14][c:15]([CH2:16][Br:17])[c:18]12\"}",
"molecule": {
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"inchikey": "YVGLGHAMSGVDOZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)n1ccc2cccc(CBr)c21"
},
"children": [
{
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"moleculeId": "cjv480ftduw0rwoxvuhbq5q5",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100105744A1;0584;869858\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][nH:10]2>C1CCOC1.O.[HH].[Na+]>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][n:10]2[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"molecule": {
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"inchikey": "CLWLUJSRNYWKRY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2ccn(C(=O)OC(C)(C)C)c12"
},
"children": [
{
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"molecule": {
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"smiles": "Cc1cccc2cc[nH]c12"
},
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}
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{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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}
]
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{
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}
]
}
}