Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(OCCOS(C)(=O)=O)c(CNc2cc(F)ccc2Oc2ccccc2)c1
InChiKey
CUCKOROZGIVZAX-UHFFFAOYSA-N
Route Signature
f2c1271c6b2ca80693ecd459e0690c8e654bfc0df5afec43d6c0f07624ba4347
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_622bce60963f4ba8b7812bf6",
"signature": "f2c1271c6b2ca80693ecd459e0690c8e654bfc0df5afec43d6c0f07624ba4347",
"contentHash": "07e52f59d89bcaef41def1be0a3ac5057aa34c8579f353763d0ec11a735b7990",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_012d28354b7fbb48452fae12",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04359",
"moleculeId": "sa_2592fc58275c8923fff2c1ac",
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(CNc2cc(F)ccc2Oc2ccccc2)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_2592fc58275c8923fff2c1ac",
"inchikey": "CUCKOROZGIVZAX-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(CNc2cc(F)ccc2Oc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2622",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_2592fc58275c8923fff2c1ac",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2592fc58275c8923fff2c1ac",
"inchikey": "CUCKOROZGIVZAX-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(CNc2cc(F)ccc2Oc2ccccc2)c1"
},
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(CNc2cc(F)ccc2Oc2ccccc2)c1",
"reactionStepId": "sa_2d9be3d39f6ec59528b79651",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110097269A1;0310;1042596\",\"rsmi\":\"O=[CH:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:32][cH:31][c:22]1[O:23][CH2:24][CH2:25][O:26][S:27]([CH3:28])(=[O:29])=[O:30].[NH2:7][c:8]1[c:9]([O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]([F:20])[cH:21]1>CC(Cl)Cl.O.[Na]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[c:9]([O:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]([F:20])[cH:21]2)[c:22]([O:23][CH2:24][CH2:25][O:26][S:27]([CH3:28])(=[O:29])=[O:30])[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O=[CH:6][c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:32][cH:31][c:22]1[O:23][CH2:24][CH2:25][O:26][S:27]([CH3:28])(=[O:29])=[O:30].[NH2:7][c:8]1[c:9]([O:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][c:19]([F:20])[cH:21]1>CC(Cl)Cl.O.[Na]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][NH:7][c:8]2[c:9]([O:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[cH:17][cH:18][c:19]([F:20])[cH:21]2)[c:22]([O:23][CH2:24][CH2:25][O:26][S:27]([CH3:28])(=[O:29])=[O:30])[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_2d9be3d39f6ec59528b79651",
"reactionHash": "81b47617a974df4ac0b0999713703849adfb6071b15925a78f36062f9c3de298"
},
"children": [
{
"id": "2623",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_f20daddc219cbbd7b92111ab",
"parentId": "2622",
"isLeaf": false,
"molecule": {
"id": "sa_f20daddc219cbbd7b92111ab",
"inchikey": "RMYDPTVQMJEGLG-UHFFFAOYSA-N",
"smiles": "Nc1cc(F)ccc1Oc1ccccc1"
},
"smiles": "Nc1cc(F)ccc1Oc1ccccc1",
"reactionStepId": "sa_4f57922dc7b70767ec8213c7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110097269A1;0296;1042587\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1>CC(C)O.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1>CC(C)O.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][c:13]([F:14])[cH:15]1\"}",
"reactionStep": {
"id": "sa_4f57922dc7b70767ec8213c7",
"reactionHash": "36373ea47952c5fb7c2a27d0adc7e1f8fb759c61c19f3ee4e4bf98c39f6606c3"
},
"children": [
{
"id": "2624",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_c7fa1354a19972fff44765c9",
"parentId": "2623",
"isLeaf": true,
"molecule": {
"id": "sa_c7fa1354a19972fff44765c9",
"inchikey": "ZFDSQQMBTWGBJO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)ccc1Oc1ccccc1"
},
"smiles": "O=[N+]([O-])c1cc(F)ccc1Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2625",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_ad0d8e9b6d5c5af47fb8ec47",
"parentId": "2622",
"isLeaf": false,
"molecule": {
"id": "sa_ad0d8e9b6d5c5af47fb8ec47",
"inchikey": "XEMLVTUBYAMDOH-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(C=O)c1"
},
"smiles": "COc1ccc(OCCOS(C)(=O)=O)c(C=O)c1",
"reactionStepId": "sa_f05ffa4ccd61222472324af7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110097269A1;0309;1042595\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([OH:9])[cH:17][cH:18]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([O:9][CH2:10][CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:10][CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([OH:9])[cH:17][cH:18]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH:6]=[O:7])[c:8]([O:9][CH2:10][CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_f05ffa4ccd61222472324af7",
"reactionHash": "a68444982bb2e14c91744c840ab0dd5c7918a27625a6e3bcc53fe01225a615f9"
},
"children": [
{
"id": "2626",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_7126d8032ad4cbcd6b556e6a",
"parentId": "2625",
"isLeaf": true,
"molecule": {
"id": "sa_7126d8032ad4cbcd6b556e6a",
"inchikey": "FZHSPPYCNDYIKD-UHFFFAOYSA-N",
"smiles": "COc1ccc(O)c(C=O)c1"
},
"smiles": "COc1ccc(O)c(C=O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2627",
"routeId": "sa_622bce60963f4ba8b7812bf6",
"moleculeId": "sa_5915aea3c78054d1711837ff",
"parentId": "2625",
"isLeaf": true,
"molecule": {
"id": "sa_5915aea3c78054d1711837ff",
"inchikey": "QSQFARNGNIZGAW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCOS(C)(=O)=O"
},
"smiles": "CS(=O)(=O)OCCOS(C)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}