Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OCOC)c2)c(O)c1
InChiKey
BOKLPUXSDLSCNH-XYOKQWHBSA-N
Route Content Hash
4f7b20de762272ac8007c7923569c2c7b17ddda9c191b5d04d809f186dea0c11
Route Signature
350741d22bbf02a234da458563293ce6e3bb89a9befa45aeddb174cc8c6b3869
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vc018r5iddzd061x2l",
"signature": "350741d22bbf02a234da458563293ce6e3bb89a9befa45aeddb174cc8c6b3869",
"contentHash": "4f7b20de762272ac8007c7923569c2c7b17ddda9c191b5d04d809f186dea0c11",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vc018q5iddcb7e9g24",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05189",
"moleculeId": "t350pd313da9i5qhcm7kzj6l",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "t350pd313da9i5qhcm7kzj6l",
"inchikey": "BOKLPUXSDLSCNH-XYOKQWHBSA-N",
"smiles": "COCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OCOC)c2)c(O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vd018s5idd0hqejpwa",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "t350pd313da9i5qhcm7kzj6l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110091382A1;0493;1039502\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][c:16]([O:17][CH2:18][O:19][CH3:20])[c:21]([O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[cH:30][cH:31]1.[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([OH:8])[c:9]([C:10](=[O:11])[CH3:12])[cH:32][cH:33]1>CCO.CCOCC.Cl.[K+].O>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([OH:8])[c:9]([C:10](=[O:11])/[CH:12]=[CH:13]/[c:14]2[cH:15][c:16]([O:17][CH2:18][O:19][CH3:20])[c:21]([O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "t350pd313da9i5qhcm7kzj6l",
"inchikey": "BOKLPUXSDLSCNH-XYOKQWHBSA-N",
"smiles": "COCOc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OCOC)c2)c(O)c1"
},
"children": [
{
"id": "cmisc07vd018t5iddnm8i834p",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "ztasiu1ful6idea0d4kmpoc4",
"parentId": "cmisc07vd018s5idd0hqejpwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110091382A1;0492;1039501\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][c:17]([CH:18]=[O:19])[cH:20]1>CCN(C(C)C)C(C)C.CCOCC.ClCCl>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][c:17]([CH:18]=[O:19])[cH:20]1\"}",
"molecule": {
"id": "ztasiu1ful6idea0d4kmpoc4",
"inchikey": "TUUQYQCDTCXIEH-UHFFFAOYSA-N",
"smiles": "COCOc1cc(C=O)ccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc07ve018v5iddg9eftz4m",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "y4jy7z9mxpps4g7s3hzy3y7c",
"parentId": "cmisc07vd018t5iddnm8i834p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
},
{
"id": "cmisc07ve018w5iddlq14pwzn",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "w5pboahwa2z0ip3mndiy959o",
"parentId": "cmisc07vd018t5iddnm8i834p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110091382A1;0491;1039500\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([OH:8])[cH:16][cH:17]1>CC(C)=O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:6])[c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "w5pboahwa2z0ip3mndiy959o",
"inchikey": "HUNGEAFDVLSPAM-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(OCc2ccccc2)c(O)c1"
},
"children": [
{
"id": "cmisc07ve018z5iddia2o743g",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc07ve018w5iddlq14pwzn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc07ve01905iddrs1relps",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "rtjce9h48gh5g9121ybzt9ih",
"parentId": "cmisc07ve018w5iddlq14pwzn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rtjce9h48gh5g9121ybzt9ih",
"inchikey": "IBGBGRVKPALMCQ-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07vd018u5iddgrduk2n3",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "yndl7tw0sjd5rqn8um39kxi4",
"parentId": "cmisc07vd018s5idd0hqejpwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110091382A1;0490;1039499\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[cH:6][c:7]([OH:8])[c:9]([C:10]([CH3:11])=[O:12])[cH:13][cH:14]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[cH:6][c:7]([OH:8])[c:9]([C:10]([CH3:11])=[O:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "yndl7tw0sjd5rqn8um39kxi4",
"inchikey": "KVFDJBFPVMQYFO-UHFFFAOYSA-N",
"smiles": "COCOc1ccc(C(C)=O)c(O)c1"
},
"children": [
{
"id": "cmisc07ve018x5iddhcq1gwsv",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "awa21h0auefcqe90er2uy4dz",
"parentId": "cmisc07vd018u5iddgrduk2n3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "awa21h0auefcqe90er2uy4dz",
"inchikey": "SULYEHHGGXARJS-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(O)cc1O"
},
"children": []
},
{
"id": "cmisc07ve018y5iddc5i7bi34",
"routeId": "cmisc07vc018r5iddzd061x2l",
"moleculeId": "y4jy7z9mxpps4g7s3hzy3y7c",
"parentId": "cmisc07vd018u5iddgrduk2n3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
}
]
}
]
}
}