Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1
InChiKey
MEVAITBPBRVVFM-UHFFFAOYSA-N
Route Signature
37de8c7f42cf8ad9a5a066a82a1532ed66af59fab187834fb43b97812b0fc16b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c66304683e64754519db1416",
"signature": "37de8c7f42cf8ad9a5a066a82a1532ed66af59fab187834fb43b97812b0fc16b",
"contentHash": "db29166476e42586e34c56edd126f9350e260c8454ecf095e287e2544f0bd8e0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_e2bc8fa897e9dfa9725dc456",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06397",
"moleculeId": "sa_24d9eeac6110b678f9d9b8d6",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_24d9eeac6110b678f9d9b8d6",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7978",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_24d9eeac6110b678f9d9b8d6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_24d9eeac6110b678f9d9b8d6",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_24908a36ca7fe0a87141fdde",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258987A1;0433;1284110\",\"rsmi\":\"O[C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>C1CCOC1.ClCCl.O.O=S(Cl)Cl.[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"},\"mapped_reaction_smiles\":\"O[C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>C1CCOC1.ClCCl.O.O=S(Cl)Cl.[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"reactionStep": {
"id": "sa_24908a36ca7fe0a87141fdde",
"reactionHash": "8ef82fc7cd14b0ef9a1ac95b9323266d86561ab2c37950f8254c52dc7c7d34d3"
},
"children": [
{
"id": "7979",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_76fb8bfdbe9008380a1ba354",
"parentId": "7978",
"isLeaf": false,
"molecule": {
"id": "sa_76fb8bfdbe9008380a1ba354",
"inchikey": "BYJIXWOWTNEVFO-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CC1"
},
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_eb3302bdd62a491b9d081711",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258987A1;0427;1284105\",\"rsmi\":\"N#[C:2][C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1\"},\"mapped_reaction_smiles\":\"N#[C:2][C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
"reactionStep": {
"id": "sa_eb3302bdd62a491b9d081711",
"reactionHash": "d53ce34fa3fe4deed9136e80cc639edbd587ef1ca19944b0a3bb790614d1221c"
},
"children": [
{
"id": "7980",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_8b54a23d3188837e123502be",
"parentId": "7979",
"isLeaf": false,
"molecule": {
"id": "sa_8b54a23d3188837e123502be",
"inchikey": "BWPZBXQENXGRQV-UHFFFAOYSA-N",
"smiles": "N#CC1(c2ccc(Br)cc2)CC1"
},
"smiles": "N#CC1(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_ecc456c5acd5626ff2bd687d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120258987A1;0426;1284104\",\"rsmi\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[K+].O>[N:1]#[C:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"Br[CH2:11][CH2:12]Br.[N:1]#[C:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O.Br.[K+].O>[N:1]#[C:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_ecc456c5acd5626ff2bd687d",
"reactionHash": "f6cc23eab92713bddefe89b8c6ad897ba740b754bcbae356bc079d5a34e08530"
},
"children": [
{
"id": "7981",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_f391aaf73bd7984946fe5a96",
"parentId": "7980",
"isLeaf": true,
"molecule": {
"id": "sa_f391aaf73bd7984946fe5a96",
"inchikey": "MFHFWRBXPQDZSA-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(Br)cc1"
},
"smiles": "N#CCc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7982",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_17fe34ec56218f473432e26a",
"parentId": "7980",
"isLeaf": true,
"molecule": {
"id": "sa_17fe34ec56218f473432e26a",
"inchikey": "PAAZPARNPHGIKF-UHFFFAOYSA-N",
"smiles": "BrCCBr"
},
"smiles": "BrCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7983",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "7979",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7984",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "7979",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7985",
"routeId": "sa_c66304683e64754519db1416",
"moleculeId": "sa_91f5539f45b6d004f5d4f6c6",
"parentId": "7978",
"isLeaf": true,
"molecule": {
"id": "sa_91f5539f45b6d004f5d4f6c6",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"smiles": "CS(N)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}