Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1
InChiKey
SRCWHSXUBBZFMJ-UHFFFAOYSA-N
Route Signature
3b3238261e67b5b9b139002fb61d77b54b0a7db2378bec4f4b0b2cc33fc1616c
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_1d5be2d4d717ed069d2f43c2",
"signature": "3b3238261e67b5b9b139002fb61d77b54b0a7db2378bec4f4b0b2cc33fc1616c",
"contentHash": "b60b10eebbcc19f74dbc8574c36dc442dfc97123ff4af43a1e08c37ca1f6f3fa",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_166acf0b12b5a3caee7e50e5",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09812",
"moleculeId": "sa_a8ccddf9bf3f85e5fbe25da3",
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_a8ccddf9bf3f85e5fbe25da3",
"inchikey": "SRCWHSXUBBZFMJ-UHFFFAOYSA-N",
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12090",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_a8ccddf9bf3f85e5fbe25da3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a8ccddf9bf3f85e5fbe25da3",
"inchikey": "SRCWHSXUBBZFMJ-UHFFFAOYSA-N",
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1"
},
"smiles": "COCC1(COc2c(-c3cccc4c3CCC4=O)ccc(OC)c2OCC2CC2)COC1",
"reactionStepId": "sa_26c9752e4eb547d63ea70f6b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09051290B2;1212;1626618\",\"rsmi\":\"Br[CH2:5][C:4]1([CH2:3][O:2][CH3:1])[CH2:30][O:31][CH2:32]1.[OH:6][c:7]1[c:8](-[c:9]2[c:10]3[c:15]([cH:16][cH:17][cH:18]2)[C:13](=[O:14])[CH2:12][CH2:11]3)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]1[O:25][CH2:26][CH:27]1[CH2:28][CH2:29]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][O:6][c:7]2[c:8](-[c:9]3[c:10]4[c:15]([cH:16][cH:17][cH:18]3)[C:13](=[O:14])[CH2:12][CH2:11]4)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]2[O:25][CH2:26][CH:27]2[CH2:28][CH2:29]2)[CH2:30][O:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:5][C:4]1([CH2:3][O:2][CH3:1])[CH2:30][O:31][CH2:32]1.[OH:6][c:7]1[c:8](-[c:9]2[c:10]3[c:15]([cH:16][cH:17][cH:18]2)[C:13](=[O:14])[CH2:12][CH2:11]3)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]1[O:25][CH2:26][CH:27]1[CH2:28][CH2:29]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][O:6][c:7]2[c:8](-[c:9]3[c:10]4[c:15]([cH:16][cH:17][cH:18]3)[C:13](=[O:14])[CH2:12][CH2:11]4)[cH:19][cH:20][c:21]([O:22][CH3:23])[c:24]2[O:25][CH2:26][CH:27]2[CH2:28][CH2:29]2)[CH2:30][O:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_26c9752e4eb547d63ea70f6b",
"reactionHash": "e4fe5fb4c16c5ec94fa94fb3dd153d50af9e2283153b036718bd4086fb1313d3"
},
"children": [
{
"id": "12091",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_d8d01282aef4b7bb27f9b9f1",
"parentId": "12090",
"isLeaf": false,
"molecule": {
"id": "sa_d8d01282aef4b7bb27f9b9f1",
"inchikey": "IFPUCAPMHNKSFX-UHFFFAOYSA-N",
"smiles": "COCC1(CBr)COC1"
},
"smiles": "COCC1(CBr)COC1",
"reactionStepId": "sa_70d97d83d9bc70e2839263e5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09051290B2;0802;1626456\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1\"},\"mapped_reaction_smiles\":\"I[CH3:1].[OH:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][CH2:3][C:4]1([CH2:5][Br:6])[CH2:7][O:8][CH2:9]1\"}",
"reactionStep": {
"id": "sa_70d97d83d9bc70e2839263e5",
"reactionHash": "a474527b5d9f59a890f208f0147baad6b425a536110a573416081d533e421671"
},
"children": [
{
"id": "12092",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "12091",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12093",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_02683b504217b1c4cebb3b7a",
"parentId": "12091",
"isLeaf": true,
"molecule": {
"id": "sa_02683b504217b1c4cebb3b7a",
"inchikey": "SESXZSLSTRITGO-UHFFFAOYSA-N",
"smiles": "OCC1(CBr)COC1"
},
"smiles": "OCC1(CBr)COC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12094",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_7f8cd066c4fb32637d956b52",
"parentId": "12090",
"isLeaf": false,
"molecule": {
"id": "sa_7f8cd066c4fb32637d956b52",
"inchikey": "YBSKPWUBBQDEFY-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2cccc3c2CCC3=O)c(O)c1OCC1CC1"
},
"smiles": "COc1ccc(-c2cccc3c2CCC3=O)c(O)c1OCC1CC1",
"reactionStepId": "sa_11dac03bb7ca3a0ca07197ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US09051290B2;1195;1626612\",\"rsmi\":\"COC[O:11][c:10]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:3]([O:2][CH3:1])[cH:24][cH:23][c:12]1-[c:13]1[c:14]2[c:19]([cH:20][cH:21][cH:22]1)[C:17](=[O:18])[CH2:16][CH2:15]2>CO.Cl>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10]([OH:11])[c:12](-[c:13]2[c:14]3[c:19]([cH:20][cH:21][cH:22]2)[C:17](=[O:18])[CH2:16][CH2:15]3)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"COC[O:11][c:10]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:3]([O:2][CH3:1])[cH:24][cH:23][c:12]1-[c:13]1[c:14]2[c:19]([cH:20][cH:21][cH:22]1)[C:17](=[O:18])[CH2:16][CH2:15]2>CO.Cl>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10]([OH:11])[c:12](-[c:13]2[c:14]3[c:19]([cH:20][cH:21][cH:22]2)[C:17](=[O:18])[CH2:16][CH2:15]3)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_11dac03bb7ca3a0ca07197ca",
"reactionHash": "598f1344ab94bb979c51afabc2cb9bab2dcd925956ffbd1f45f7a3e91c39d966"
},
"children": [
{
"id": "12095",
"routeId": "sa_1d5be2d4d717ed069d2f43c2",
"moleculeId": "sa_9720ede2f0aefede68b89045",
"parentId": "12094",
"isLeaf": true,
"molecule": {
"id": "sa_9720ede2f0aefede68b89045",
"inchikey": "UPVZCKBOKJEYCQ-UHFFFAOYSA-N",
"smiles": "COCOc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC1CC1"
},
"smiles": "COCOc1c(-c2cccc3c2CCC3=O)ccc(OC)c1OCC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}