Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
HNMBLEOGMKDGJU-QWRGUYRKSA-N
Route Signature
0da0fc34a8b67fa5c24101578eedb7547b860980fbf6847241801df00d4e46c7
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b4e5d342602ee414b8d1994d",
"signature": "0da0fc34a8b67fa5c24101578eedb7547b860980fbf6847241801df00d4e46c7",
"contentHash": "406098626b2dd19b1b89dbb902d3a1966f2eb26d7648a665f28f07a70c868f34",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_45853b4f230a429202d1f1a0",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-115/190",
"moleculeId": "sa_fc88e1717e9a304e94170e59",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_fc88e1717e9a304e94170e59",
"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19455",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_fc88e1717e9a304e94170e59",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fc88e1717e9a304e94170e59",
"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1",
"reactionStepId": "sa_e513f8ccaf829284b9918690",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e513f8ccaf829284b9918690",
"reactionHash": "7995455f7c41f6f46f3e839553f170677f01735ef22c6f1273fb878f57c22b42"
},
"children": [
{
"id": "19456",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_30352facae696d0c88759806",
"parentId": "19455",
"isLeaf": false,
"molecule": {
"id": "sa_30352facae696d0c88759806",
"inchikey": "ZBFGAUDIRTYLKG-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccc(I)cc1",
"reactionStepId": "sa_32ec3be35e4bdfb983b4eb6d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_32ec3be35e4bdfb983b4eb6d",
"reactionHash": "c00cafb21f2a9262c3df03cbb5c9d5c49846688f9826199e331e2c5eaa614550"
},
"children": [
{
"id": "19457",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_6b1ed3da214be8199387418e",
"parentId": "19456",
"isLeaf": false,
"molecule": {
"id": "sa_6b1ed3da214be8199387418e",
"inchikey": "MCWSGEBZGKTYRQ-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccccc1"
},
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccccc1",
"reactionStepId": "sa_cac1f790f4e768e5be824805",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cac1f790f4e768e5be824805",
"reactionHash": "0def2a14ec4df9ea38f60b6524bbafdf94eb3f8483de10cdb732e253d4f7931c"
},
"children": [
{
"id": "19458",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_05cfec4e655abd958dc7cc54",
"parentId": "19457",
"isLeaf": false,
"molecule": {
"id": "sa_05cfec4e655abd958dc7cc54",
"inchikey": "AKONBNUDUBUBTJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(c2ccccc2)COCC1"
},
"smiles": "CCOC(=O)C1=C(c2ccccc2)COCC1",
"reactionStepId": "sa_b7d5dc71443fb771161b1f5d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b7d5dc71443fb771161b1f5d",
"reactionHash": "19bf05e38681ab0fdd02b94b245523e4ff83ace8993602017ad6c5eee0f23ff3"
},
"children": [
{
"id": "19459",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_05364e99571ecb363666a42f",
"parentId": "19458",
"isLeaf": true,
"molecule": {
"id": "sa_05364e99571ecb363666a42f",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"smiles": "OB(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19460",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_b2dd64daad04599ad80fd637",
"parentId": "19458",
"isLeaf": false,
"molecule": {
"id": "sa_b2dd64daad04599ad80fd637",
"inchikey": "OOCYQBMRECEIPZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1"
},
"smiles": "CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1",
"reactionStepId": "sa_b1c5f33750642854dc6d2e83",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b1c5f33750642854dc6d2e83",
"reactionHash": "9584c2942cd94e62f12e395d187c1688459e4543188f0eb638de76ff406bd5b2"
},
"children": [
{
"id": "19461",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_453c97221dd7f2fe0c2389af",
"parentId": "19460",
"isLeaf": true,
"molecule": {
"id": "sa_453c97221dd7f2fe0c2389af",
"inchikey": "APAWJCZGOJKZPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOCC1=O"
},
"smiles": "CCOC(=O)C1CCOCC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19462",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_d8869d189c1f39359fac1c8b",
"parentId": "19460",
"isLeaf": true,
"molecule": {
"id": "sa_d8869d189c1f39359fac1c8b",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19463",
"routeId": "sa_b4e5d342602ee414b8d1994d",
"moleculeId": "sa_bd7183d63d0d9355fd879a2b",
"parentId": "19456",
"isLeaf": true,
"molecule": {
"id": "sa_bd7183d63d0d9355fd879a2b",
"inchikey": "PTYWDKBPJYCXDN-UHFFFAOYSA-N",
"smiles": "[O-][I+2]([O-])[O-]"
},
"smiles": "[O-][I+2]([O-])[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}