Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1
InChiKey
LEANDHYNZFMRCI-UHFFFAOYSA-N
Route Content Hash
3607ae182bf9b19b44c2954466ddc1dfcdad0cd30aa5d94dfb2038b7fb61c65f
Route Signature
78ac8a36ac54a8a3b38fbfa05ae2c43ad0c85d017a47856613175c82823dadbc
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00mt03ta19ddxg71i4n1",
"signature": "78ac8a36ac54a8a3b38fbfa05ae2c43ad0c85d017a47856613175c82823dadbc",
"contentHash": "3607ae182bf9b19b44c2954466ddc1dfcdad0cd30aa5d94dfb2038b7fb61c65f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0db502mxa8dd40ccdcvy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00523",
"moleculeId": "avtwzriwn4ccj6fd1eog7vp9",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "avtwzriwn4ccj6fd1eog7vp9",
"inchikey": "LEANDHYNZFMRCI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mu03tb19ddpl0ort8c",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "avtwzriwn4ccj6fd1eog7vp9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0737;1302805\",\"rsmi\":\"CC[O:16][C:14]([CH:9]([c:8]1[cH:7][c:6](-[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:28][cH:27]2)[c:20]([O:21][CH2:22][C:23]([F:24])([F:25])[F:26])[c:18]([Cl:19])[cH:17]1)[CH2:10][CH:11]1[CH2:12][CH2:13]1)=[O:15]>C1CCOC1.CO.O.O.[Li+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][c:8]([CH:9]([CH2:10][CH:11]3[CH2:12][CH2:13]3)[C:14](=[O:15])[OH:16])[cH:17][c:18]([Cl:19])[c:20]2[O:21][CH2:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "avtwzriwn4ccj6fd1eog7vp9",
"inchikey": "LEANDHYNZFMRCI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc00mu03tc19ddlp3hevqu",
"routeId": "cmisc00mt03ta19ddxg71i4n1",
"moleculeId": "frknlfnma4wcapusfdge18ka",
"parentId": "cmisc00mu03tb19ddpl0ort8c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0735;1302804\",\"rsmi\":\"Br[c:22]1[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:13]([Cl:14])[cH:12][c:11]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH:8]2[CH2:9][CH2:10]2)[cH:30]1.OB(O)[c:23]1[cH:24][cH:25][c:26]([CH3:27])[cH:28][cH:29]1>COCCOC.[Cs+].F.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH:8]1[CH2:9][CH2:10]1)[c:11]1[cH:12][c:13]([Cl:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22](-[c:23]2[cH:24][cH:25][c:26]([CH3:27])[cH:28][cH:29]2)[cH:30]1\"}",
"molecule": {
"id": "frknlfnma4wcapusfdge18ka",
"inchikey": "QJEPACGPIRSUIL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C)cc2)c1"
},
"children": [
{
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"moleculeId": "kcegp1os1nqnhvd6wyyyxsnu",
"parentId": "cmisc00mu03tc19ddlp3hevqu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0733;1302803\",\"rsmi\":\"Br[CH2:7][CH:8]1[CH2:9][CH2:10]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:11]1[cH:12][c:13]([Br:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22]([Cl:23])[cH:24]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH:8]1[CH2:9][CH2:10]1)[c:11]1[cH:12][c:13]([Br:14])[c:15]([O:16][CH2:17][C:18]([F:19])([F:20])[F:21])[c:22]([Cl:23])[cH:24]1\"}",
"molecule": {
"id": "kcegp1os1nqnhvd6wyyyxsnu",
"inchikey": "QBRRHPTZSJBSIH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"children": []
},
{
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"parentId": "cmisc00mv03td19ddwyachh9p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0567;1302733\",\"rsmi\":\"I[CH2:13][C:14]([F:15])([F:16])[F:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[c:18]([Cl:19])[cH:20]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH2:13][C:14]([F:15])([F:16])[F:17])[c:18]([Cl:19])[cH:20]1\"}",
"molecule": {
"id": "xyeqbs8jpkk0eqf2o9hzya45",
"inchikey": "CQIPANXPUSQRSY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"children": [
{
"id": "cmisc00mv03th19ddiwwb25qp",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20120295981A1;0436;1302685\",\"rsmi\":\"O=S(=O)(Cl)[Cl:14].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[cH:13][cH:15]1>CO.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[c:13]([Cl:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "SGRHMQRKCHFBSC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(Cl)c(O)c(Br)c1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120295981A1;0434;1302684\",\"rsmi\":\"Br[Br:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:11]([OH:12])[cH:13][cH:14]1>ClC(Cl)(Cl)Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([OH:12])[cH:13][cH:14]1\"}",
"molecule": {
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{
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"smiles": "BrBr"
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},
{
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{
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{
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},
{
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]
}
}