Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1
InChiKey
NYVOAJSVKNJHHC-UHFFFAOYSA-N
Route Signature
28ff9785d759f8c0640f5fba4d7532d193ad954de64f6c73b9a6ea7cd8c2d9a6
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_5538d2745c11c19eb08e4797",
"signature": "28ff9785d759f8c0640f5fba4d7532d193ad954de64f6c73b9a6ea7cd8c2d9a6",
"contentHash": "3557e6fa20b5ff3833a8d70e465c525c8111bd9bea6b484d475157366e2414e8",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_b6f5ad1081907016ada910e2",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08388",
"moleculeId": "sa_7b45b111307096b066a154de",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_7b45b111307096b066a154de",
"inchikey": "NYVOAJSVKNJHHC-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11902",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_7b45b111307096b066a154de",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7b45b111307096b066a154de",
"inchikey": "NYVOAJSVKNJHHC-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1"
},
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(-c3ccc(SC(C)(C)C)cc3)cc2OC)c1",
"reactionStepId": "sa_7f100c77b97e29e97f443ddc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080138635A1;0112;579124\",\"rsmi\":\"Br[c:11]1[cH:10][c:7]([O:8][CH3:9])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:31][cH:30][c:27]2[O:28][CH3:29])[cH:26][c:23]1[O:24][CH3:25].CC1(C)OB([c:12]2[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]2)OC1(C)C>Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]3)[c:23]([O:24][CH3:25])[cH:26]2)[c:27]([O:28][CH3:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Br[c:11]1[cH:10][c:7]([O:8][CH3:9])[c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:31][cH:30][c:27]2[O:28][CH3:29])[cH:26][c:23]1[O:24][CH3:25].CC1(C)OB([c:12]2[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]2)OC1(C)C>Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([S:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22]3)[c:23]([O:24][CH3:25])[cH:26]2)[c:27]([O:28][CH3:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_7f100c77b97e29e97f443ddc",
"reactionHash": "10f0697340204c9b97b66cca230cd9a340a38101080617d2cf2224e5af49e107"
},
"children": [
{
"id": "11903",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_7962f77ec55100226e6b780a",
"parentId": "11902",
"isLeaf": false,
"molecule": {
"id": "sa_7962f77ec55100226e6b780a",
"inchikey": "LOAPXNKARMOWAX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1"
},
"smiles": "CC(C)(C)Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1",
"reactionStepId": "sa_e8287f481d59ce230b88488b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080138635A1;0102;579116\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:20][cH:19]1.CC(C)O[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:20][cH:19]1.CC(C)O[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_e8287f481d59ce230b88488b",
"reactionHash": "2d7dea9b595904ae23f3317bafd2334deaa762108a52bc45b7dcbb26fe31719a"
},
"children": [
{
"id": "11904",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_b6e2297b6c44b134993b2a34",
"parentId": "11903",
"isLeaf": true,
"molecule": {
"id": "sa_b6e2297b6c44b134993b2a34",
"inchikey": "MRWWWZLJWNIEEJ-UHFFFAOYSA-N",
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1"
},
"smiles": "CC(C)OB1OC(C)(C)C(C)(C)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11905",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_1cdf0d423361a76d46e2ba59",
"parentId": "11903",
"isLeaf": true,
"molecule": {
"id": "sa_1cdf0d423361a76d46e2ba59",
"inchikey": "WHWRWEGAKBALHO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(Br)cc1"
},
"smiles": "CC(C)(C)Sc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11906",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_0ce6d4b861c9e7ab7a05c003",
"parentId": "11902",
"isLeaf": false,
"molecule": {
"id": "sa_0ce6d4b861c9e7ab7a05c003",
"inchikey": "SNDMCSPHVSRVGG-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(Br)cc2OC)c1"
},
"smiles": "COc1ccc(OC)c(-c2cc(OC)c(Br)cc2OC)c1",
"reactionStepId": "sa_25302e26bb6581b8050e6219",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080138635A1;0104;579117\",\"rsmi\":\"Br[c:6]1[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]1.OB(O)[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:21][cH:20][c:17]1[O:18][CH3:19]>C1CCOC1.O=C(O)O.[Na+].[Na+].[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Br[c:6]1[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]1.OB(O)[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:21][cH:20][c:17]1[O:18][CH3:19]>C1CCOC1.O=C(O)O.[Na+].[Na+].[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[c:7]([O:8][CH3:9])[cH:10][c:11]([Br:12])[c:13]([O:14][CH3:15])[cH:16]2)[c:17]([O:18][CH3:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_25302e26bb6581b8050e6219",
"reactionHash": "064b470b5fdffe3dd063a21f44cb18220690aeb523299d29f5829bcbde4e6c19"
},
"children": [
{
"id": "11907",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_85305bb1a22f4bff59f6fd09",
"parentId": "11906",
"isLeaf": true,
"molecule": {
"id": "sa_85305bb1a22f4bff59f6fd09",
"inchikey": "CHCLRVOURKGRSW-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(OC)cc1Br"
},
"smiles": "COc1cc(Br)c(OC)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11908",
"routeId": "sa_5538d2745c11c19eb08e4797",
"moleculeId": "sa_2934fed6423639161043d9f1",
"parentId": "11906",
"isLeaf": true,
"molecule": {
"id": "sa_2934fed6423639161043d9f1",
"inchikey": "QOZLFNQLIKOGDR-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(B(O)O)c1"
},
"smiles": "COc1ccc(OC)c(B(O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}