Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1
InChiKey
OWOXWZFXOOJUFA-UHFFFAOYSA-N
Route Signature
7606b1d08c07da6e20403ca243ced8c15b229fa725143672ebf47dacc85c157c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_be28afbdb2e3fcd0a687351a",
"signature": "7606b1d08c07da6e20403ca243ced8c15b229fa725143672ebf47dacc85c157c",
"contentHash": "8e7619324bcdc2c5f2e16415e1bf181ae8e739a3dac8ae859ff056b1e8d188cc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7accdc524098827406f025a5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09897",
"moleculeId": "sa_60b277845c2afde905b1b79a",
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_60b277845c2afde905b1b79a",
"inchikey": "OWOXWZFXOOJUFA-UHFFFAOYSA-N",
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16736",
"routeId": "sa_be28afbdb2e3fcd0a687351a",
"moleculeId": "sa_60b277845c2afde905b1b79a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_60b277845c2afde905b1b79a",
"inchikey": "OWOXWZFXOOJUFA-UHFFFAOYSA-N",
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1"
},
"smiles": "N#CC(=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1",
"reactionStepId": "sa_05ea97ae987236c05de072bc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010559A1;0261;421737\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12.[N:1]#[C:2][CH2:3][S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1>>[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12.[N:1]#[C:2][CH2:3][S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1>>[N:1]#[C:2][C:3](=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[nH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][c:27]([Cl:28])[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_05ea97ae987236c05de072bc",
"reactionHash": "3a3a925330392e097af79b6f54788a9aa48bb47ed2124027ecca08557d7b7334"
},
"children": [
{
"id": "16737",
"routeId": "sa_be28afbdb2e3fcd0a687351a",
"moleculeId": "sa_f73a049ed05aa8be82e24f5b",
"parentId": "16736",
"isLeaf": true,
"molecule": {
"id": "sa_f73a049ed05aa8be82e24f5b",
"inchikey": "HAQGVGPNKGGSMK-UHFFFAOYSA-N",
"smiles": "N#CCS(=O)(=O)c1ccc(Cl)cc1"
},
"smiles": "N#CCS(=O)(=O)c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16738",
"routeId": "sa_be28afbdb2e3fcd0a687351a",
"moleculeId": "sa_b3e631dbb9234deafc920af7",
"parentId": "16736",
"isLeaf": false,
"molecule": {
"id": "sa_b3e631dbb9234deafc920af7",
"inchikey": "LISKDSDZIWRRTD-UHFFFAOYSA-N",
"smiles": "O=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12"
},
"smiles": "O=Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12",
"reactionStepId": "sa_ed8299997bb7e563bacf41ca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070010559A1;0209;421717\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12>O=P(Cl)(Cl)Cl.[Na+].O>[O:1]=[CH:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"},\"mapped_reaction_smiles\":\"CN(C)[CH:2]=[O:1].[cH:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12>O=P(Cl)(Cl)Cl.[Na+].O>[O:1]=[CH:2][c:3]1[c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[nH:12][c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]12\"}",
"reactionStep": {
"id": "sa_ed8299997bb7e563bacf41ca",
"reactionHash": "0c539cf4abff4c782f3d9b7e18b3b1e80db269360bb338b9fa187813f5080db5"
},
"children": [
{
"id": "16739",
"routeId": "sa_be28afbdb2e3fcd0a687351a",
"moleculeId": "sa_1527d92efafc0c8e65c5c802",
"parentId": "16738",
"isLeaf": true,
"molecule": {
"id": "sa_1527d92efafc0c8e65c5c802",
"inchikey": "KDNXKQSAAZNUCK-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cc3ccccc3[nH]2)cc1"
},
"smiles": "Clc1ccc(-c2cc3ccccc3[nH]2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16740",
"routeId": "sa_be28afbdb2e3fcd0a687351a",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "16738",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}