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 Signature
60ad051ec8df1db91fcbb7918bf05d4b0d2e8d5c9e87d76f390153c7ba5c362f
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a5441f1b67c0ef1c81da0051",
"signature": "60ad051ec8df1db91fcbb7918bf05d4b0d2e8d5c9e87d76f390153c7ba5c362f",
"contentHash": "4dbf0b8d6389b0915e0d442516f0c822ecc0679213e28a6deb356a7009e504d3",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_39f96de23ee226f7628e0037",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00523",
"moleculeId": "sa_27a46306929c2f95e2285ede",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_27a46306929c2f95e2285ede",
"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": "4410",
"routeId": "sa_a5441f1b67c0ef1c81da0051",
"moleculeId": "sa_27a46306929c2f95e2285ede",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "LEANDHYNZFMRCI-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1"
},
"smiles": "Cc1ccc(-c2cc(C(CC3CC3)C(=O)O)cc(Cl)c2OCC(F)(F)F)cc1",
"reactionStepId": "sa_068553c9f376b67450328279",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_068553c9f376b67450328279",
"reactionHash": "9e93b3bd768e45f62483522299a11097204e2094f0cdb27a19f8b0a9dc6d5ea3"
},
"children": [
{
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"routeId": "sa_a5441f1b67c0ef1c81da0051",
"moleculeId": "sa_63e0c2689d1ed687695b64a6",
"parentId": "4410",
"isLeaf": false,
"molecule": {
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"inchikey": "QJEPACGPIRSUIL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C)cc2)c1"
},
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(-c2ccc(C)cc2)c1",
"reactionStepId": "sa_98f3466def0fa850846fe878",
"template": null,
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"reactionStep": {
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"reactionHash": "dc2728b0f68853c3b4e52522629c04c4c98a6a40c2d7db56fb1f1664019e5b5e"
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"children": [
{
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"moleculeId": "sa_313822deb7655b1fc32f680d",
"parentId": "4411",
"isLeaf": true,
"molecule": {
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"inchikey": "BIWQNIMLAISTBV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(B(O)O)cc1"
},
"smiles": "Cc1ccc(B(O)O)cc1",
"reactionStepId": null,
"template": null,
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{
"id": "4413",
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"moleculeId": "sa_406df8f73a55d96238702080",
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"isLeaf": false,
"molecule": {
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"inchikey": "QBRRHPTZSJBSIH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"smiles": "CCOC(=O)C(CC1CC1)c1cc(Cl)c(OCC(F)(F)F)c(Br)c1",
"reactionStepId": "sa_7127e642bd0940ec93c15e4f",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
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"children": [
{
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"moleculeId": "sa_5a1d33ad6f42796c898036f4",
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"isLeaf": true,
"molecule": {
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"smiles": "BrCC1CC1"
},
"smiles": "BrCC1CC1",
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{
"id": "4415",
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"molecule": {
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"smiles": "CCOC(=O)Cc1cc(Cl)c(OCC(F)(F)F)c(Br)c1"
},
"smiles": "CCOC(=O)Cc1cc(Cl)c(OCC(F)(F)F)c(Br)c1",
"reactionStepId": "sa_cad53e57680bc2c29f79010b",
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"children": [
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"molecule": {
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"smiles": "FC(F)(F)CI"
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{
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"molecule": {
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"smiles": "CCOC(=O)Cc1cc(Cl)c(O)c(Br)c1"
},
"smiles": "CCOC(=O)Cc1cc(Cl)c(O)c(Br)c1",
"reactionStepId": "sa_05179fb1e379ea2eeb17fa72",
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"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
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{
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{
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]
}
}