Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1
InChiKey
HQBBBMRHELUYGD-WGGBDISSSA-N
Route Signature
422f7c93aa01638394f3f7c33b8699716cb85621c8f67485074de8d7979a9c8b
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2000xlxvddo3ski2eu",
"signature": "422f7c93aa01638394f3f7c33b8699716cb85621c8f67485074de8d7979a9c8b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt2000xkxvdd4mh9upca",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-080/190",
"moleculeId": "tux1nz8cpypjam4uqr1ddmvh",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "tux1nz8cpypjam4uqr1ddmvh",
"inchikey": "HQBBBMRHELUYGD-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2100xmxvdd05r97wiu",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "tux1nz8cpypjam4uqr1ddmvh",
"parentId": null,
"reactionStepId": "pttb6xsea3bzbp3erplp9puq",
"isLeaf": false,
"molecule": {
"id": "tux1nz8cpypjam4uqr1ddmvh",
"inchikey": "HQBBBMRHELUYGD-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1"
},
"reactionStep": {
"id": "pttb6xsea3bzbp3erplp9puq",
"reactionHash": "17d5b8f4d4d1c528e57d70b274571979114c97d9f4661be829dc2d501da61f03",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2100xnxvddf3k16te4",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"parentId": "cmisbzt2100xmxvdd05r97wiu",
"reactionStepId": "kpun6y3x3lloi6n3jfcjizjo",
"isLeaf": false,
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"reactionStep": {
"id": "kpun6y3x3lloi6n3jfcjizjo",
"reactionHash": "6db38017da8c5983a78677e60f3c41df67ed4b0837a881960f6846b80ad9218b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2100xoxvdd57jhxx6x",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzt2100xnxvddf3k16te4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2100xpxvddqzqcmvix",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "cirvfrql6a04htdbqyx361bn",
"parentId": "cmisbzt2100xnxvddf3k16te4",
"reactionStepId": "rklhlgf2sma303xg60vkuu2i",
"isLeaf": false,
"molecule": {
"id": "cirvfrql6a04htdbqyx361bn",
"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"reactionStep": {
"id": "rklhlgf2sma303xg60vkuu2i",
"reactionHash": "b3d43ffb171170424fe04d1a9d81a746f4853bd337d1ebb4e502016a4ce580c4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2100xqxvdd9u2alx4y",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "bmj3ipxc5a2ront60j3v4syc",
"parentId": "cmisbzt2100xpxvddqzqcmvix",
"reactionStepId": "rqr1w1wkma5pvimcc5tkwb6k",
"isLeaf": false,
"molecule": {
"id": "bmj3ipxc5a2ront60j3v4syc",
"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"reactionStep": {
"id": "rqr1w1wkma5pvimcc5tkwb6k",
"reactionHash": "4f9e6ea2589f60c676e78db841f113843bde8ab666839a8b712ebc7eed4633fb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2100xrxvddj3tj3efo",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "p2v4e1tfl1ym8q32vmh0rfbu",
"parentId": "cmisbzt2100xqxvdd9u2alx4y",
"reactionStepId": "pegpwt40aobie67xd8t4ck6p",
"isLeaf": false,
"molecule": {
"id": "p2v4e1tfl1ym8q32vmh0rfbu",
"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
},
"reactionStep": {
"id": "pegpwt40aobie67xd8t4ck6p",
"reactionHash": "83976c3eee0b3fe6b3148581b4fa01ec65d02b585902437b0f229e82798d712f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2200xtxvdd22tzdc79",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "eltramjs6u3uoumj03xor0cj",
"parentId": "cmisbzt2100xrxvddj3tj3efo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eltramjs6u3uoumj03xor0cj",
"inchikey": "VBZDXGATDYLXEZ-RXMQYKEDSA-N",
"smiles": "COC[C@H](C)CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2200xuxvddbnr8aaaj",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "e8qzta14fxbqpceb9tns5gnp",
"parentId": "cmisbzt2100xrxvddj3tj3efo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "e8qzta14fxbqpceb9tns5gnp",
"inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt2100xsxvddpjobsa8z",
"routeId": "cmisbzt2000xlxvddo3ski2eu",
"moleculeId": "ojceop5dl6lz9683bvk3p157",
"parentId": "cmisbzt2100xqxvdd9u2alx4y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ojceop5dl6lz9683bvk3p157",
"inchikey": "XKHKBVKPGDXSPY-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}