Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1
InChiKey
DPRHJJFWAIYBHJ-AZGAKELHSA-N
Route Signature
67448668c58220088428eac8fb18fbac43ee15b1a4a2f82a207ba0850a5730cf
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5278a2bc44e1f3f985117f9f",
"signature": "67448668c58220088428eac8fb18fbac43ee15b1a4a2f82a207ba0850a5730cf",
"contentHash": "7738e81d630c3cdf480a01cf2a1c4262eb1edba25f9dd8eedefacf60a71966f7",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_a56f12687260018b7a38bce1",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-098/190",
"moleculeId": "sa_ee8fd04292710bb085169507",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_ee8fd04292710bb085169507",
"inchikey": "DPRHJJFWAIYBHJ-AZGAKELHSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19263",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_ee8fd04292710bb085169507",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ee8fd04292710bb085169507",
"inchikey": "DPRHJJFWAIYBHJ-AZGAKELHSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1"
},
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C=O)c(OCc2ccccc2)c1",
"reactionStepId": "sa_0700649743d18667c42ddc46",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0700649743d18667c42ddc46",
"reactionHash": "db0ae31f668e9d9cf0c5d0292d522aa62e331c22926a024e6c3ae0a54db30194"
},
"children": [
{
"id": "19264",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_3bff5ea8042027b95a7e61c6",
"parentId": "19263",
"isLeaf": true,
"molecule": {
"id": "sa_3bff5ea8042027b95a7e61c6",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19265",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_46a10912157b6c30b9ec8fa2",
"parentId": "19263",
"isLeaf": false,
"molecule": {
"id": "sa_46a10912157b6c30b9ec8fa2",
"inchikey": "KGMJYKHXEIOUFQ-UKILVPOCSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2)c(OCc2ccccc2)c1"
},
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2)c(OCc2ccccc2)c1",
"reactionStepId": "sa_b9c32bea5aa674d934abbf54",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b9c32bea5aa674d934abbf54",
"reactionHash": "b9ce0c8069cf3da21e8b4b5bb06fa8327aa1669cec0a5dca83bf7848e801c576"
},
"children": [
{
"id": "19266",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_6c8faceac0aa596d140d3d89",
"parentId": "19265",
"isLeaf": false,
"molecule": {
"id": "sa_6c8faceac0aa596d140d3d89",
"inchikey": "ZDRJJMMNRDNDAA-AHKZPQOWSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"smiles": "CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CCN2C(=O)OCC)c(OCc2ccccc2)c1",
"reactionStepId": "sa_eaeb24b61a291a105eea1d59",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_eaeb24b61a291a105eea1d59",
"reactionHash": "282e89ad6e8cbfe59d8b3cb01f0dbbb6f37aa92dc8f4dbfe4f9e8f7d1c330e54"
},
"children": [
{
"id": "19267",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_79e2c2ec0a25f151b1d57257",
"parentId": "19266",
"isLeaf": false,
"molecule": {
"id": "sa_79e2c2ec0a25f151b1d57257",
"inchikey": "BJEHBLWVVSRLQX-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(C2CC(=O)CCN2C(=O)OCC)c(OCc2ccccc2)c1"
},
"smiles": "CCCCCCC(C)(C)c1ccc(C2CC(=O)CCN2C(=O)OCC)c(OCc2ccccc2)c1",
"reactionStepId": "sa_bb010a830a494b2f0842d4c1",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_bb010a830a494b2f0842d4c1",
"reactionHash": "50b4906766e3873dd01e1a91ae124685e34827ecd3f76b64ee7cba5ad6fa462d"
},
"children": [
{
"id": "19268",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_3d3a5dc530e0b2823cc6b8df",
"parentId": "19267",
"isLeaf": true,
"molecule": {
"id": "sa_3d3a5dc530e0b2823cc6b8df",
"inchikey": "GVFZTTDMOBMNCH-UHFFFAOYSA-N",
"smiles": "CCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1"
},
"smiles": "CCCCCCC(C)(C)c1ccc(Br)c(OCc2ccccc2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19269",
"routeId": "sa_5278a2bc44e1f3f985117f9f",
"moleculeId": "sa_09e0b03518f6e5270f58a122",
"parentId": "19267",
"isLeaf": true,
"molecule": {
"id": "sa_09e0b03518f6e5270f58a122",
"inchikey": "OXDNIENYXPYYNI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1C=CC(=O)CC1"
},
"smiles": "CCOC(=O)N1C=CC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}