Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1
InChiKey
RGAHOQUOAHBBNT-UHFFFAOYSA-N
Route Signature
02ab271a09ec7a130836deafe5e700a13e2d7ad4ba915a87cee60d1f977f9514
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_86d7f7fc21751a7451995d18",
"signature": "02ab271a09ec7a130836deafe5e700a13e2d7ad4ba915a87cee60d1f977f9514",
"contentHash": "40b51722d985e0a1d768bf88fba6dca6282d74c0aebfac860c82bd9332ebfa25",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_b671af3b83911a9d94c23e0c",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-181/190",
"moleculeId": "sa_02427965c59a487a4841e63c",
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_02427965c59a487a4841e63c",
"inchikey": "RGAHOQUOAHBBNT-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20303",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_02427965c59a487a4841e63c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_02427965c59a487a4841e63c",
"inchikey": "RGAHOQUOAHBBNT-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1"
},
"smiles": "CCc1ccc(S(=O)(=O)NC2c3cc(CC(=O)NC4CCCc5ccccc54)ccc3OC(C)(C)C2O)cc1",
"reactionStepId": "sa_a45f8b3efe597bfc26dd1de8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a45f8b3efe597bfc26dd1de8",
"reactionHash": "3a02a0dda1f3fd7610bd0957f9eecf6194a62b95a46e2c812c1369cb81e2b49c"
},
"children": [
{
"id": "20304",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_2dd068dcf61a7a942c092953",
"parentId": "20303",
"isLeaf": true,
"molecule": {
"id": "sa_2dd068dcf61a7a942c092953",
"inchikey": "LACFLXDRFOQEFZ-UHFFFAOYSA-N",
"smiles": "CCc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "CCc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20305",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_77e7ad98af956c053cddbca9",
"parentId": "20303",
"isLeaf": false,
"molecule": {
"id": "sa_77e7ad98af956c053cddbca9",
"inchikey": "ZDEFBSBMTWEBNE-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O"
},
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C(N)C1O",
"reactionStepId": "sa_2296bfbd0b5eb02dfd0ca9c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2296bfbd0b5eb02dfd0ca9c9",
"reactionHash": "bcb6a9cf96ff99a414c2d8219e4d562d2151be84ca9246b9665919895cfda05b"
},
"children": [
{
"id": "20306",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_c31dc9807bc864053194ac4b",
"parentId": "20305",
"isLeaf": false,
"molecule": {
"id": "sa_c31dc9807bc864053194ac4b",
"inchikey": "NDBPGQFUEOUXQD-UHFFFAOYSA-N",
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21"
},
"smiles": "CC1(C)Oc2ccc(CC(=O)NC3CCCc4ccccc43)cc2C2OC21",
"reactionStepId": "sa_753128b7c398dcaa314d9e59",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_753128b7c398dcaa314d9e59",
"reactionHash": "9dec10b89e4f85f1eae87974d3313390007b9a905d948d0336d4dac5a40dea6c"
},
"children": [
{
"id": "20307",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_b4efe297f36a4a11b5a59023",
"parentId": "20306",
"isLeaf": true,
"molecule": {
"id": "sa_b4efe297f36a4a11b5a59023",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-M",
"smiles": "O=C([O-])O"
},
"smiles": "O=C([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20308",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_589337bd9991b4a14f58dce9",
"parentId": "20306",
"isLeaf": false,
"molecule": {
"id": "sa_589337bd9991b4a14f58dce9",
"inchikey": "JUVPWOOMGMQUIV-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1"
},
"smiles": "CC1(C)C=Cc2cc(CC(=O)NC3CCCc4ccccc43)ccc2O1",
"reactionStepId": "sa_d443db018f0fecbd3def1bf0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d443db018f0fecbd3def1bf0",
"reactionHash": "225b5f23bacef43f3afc4172f1e3e3221f7ebeed85593e809e5358016c597130"
},
"children": [
{
"id": "20309",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_311dc1f7305587e4e427e46b",
"parentId": "20308",
"isLeaf": true,
"molecule": {
"id": "sa_311dc1f7305587e4e427e46b",
"inchikey": "JRZGPXSSNPTNMA-UHFFFAOYSA-N",
"smiles": "NC1CCCc2ccccc21"
},
"smiles": "NC1CCCc2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20310",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_645a313eed47f6366a1dcefd",
"parentId": "20308",
"isLeaf": true,
"molecule": {
"id": "sa_645a313eed47f6366a1dcefd",
"inchikey": "QJMKAHDCRKUMCK-UHFFFAOYSA-N",
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1"
},
"smiles": "CC1(C)C=Cc2cc(CC(=O)O)ccc2O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "20311",
"routeId": "sa_86d7f7fc21751a7451995d18",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "20305",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}