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=NO)cc1
InChiKey
BVUAHHHOJAWLEA-NYDSKATKSA-N
Route Signature
726ec40bed6e4347bb1b41a6149a0a5c7a67d2d844aa37a859dc8879f7bcd15e
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c94c87ba343d6e432b738eec",
"signature": "726ec40bed6e4347bb1b41a6149a0a5c7a67d2d844aa37a859dc8879f7bcd15e",
"contentHash": "3215a87c3e53483de1633317696d144a7f2dd5f1faa16bb7956cef8c91dfcc66",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_82b9597de570f8b9a224131a",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-046/190",
"moleculeId": "sa_94d8fb452bbdf3c9d29cf960",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_94d8fb452bbdf3c9d29cf960",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18628",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_94d8fb452bbdf3c9d29cf960",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_94d8fb452bbdf3c9d29cf960",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1",
"reactionStepId": "sa_85a9ebca708abe10e8d8cea8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_85a9ebca708abe10e8d8cea8",
"reactionHash": "7634531f7ee1b8988ae1a29d2bde62f98a3e98795960812d0eddaf5fc7ae283a"
},
"children": [
{
"id": "18629",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "18628",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18630",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_33ec270d364491b49f41b8ff",
"parentId": "18628",
"isLeaf": false,
"molecule": {
"id": "sa_33ec270d364491b49f41b8ff",
"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"
},
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1",
"reactionStepId": "sa_ef1aeba87d8142f8e96a7cb0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ef1aeba87d8142f8e96a7cb0",
"reactionHash": "17d5b8f4d4d1c528e57d70b274571979114c97d9f4661be829dc2d501da61f03"
},
"children": [
{
"id": "18631",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_40f8735d4752063efdd558ef",
"parentId": "18630",
"isLeaf": false,
"molecule": {
"id": "sa_40f8735d4752063efdd558ef",
"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"
},
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1",
"reactionStepId": "sa_b88189c08aa76f582cb69da0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b88189c08aa76f582cb69da0",
"reactionHash": "6db38017da8c5983a78677e60f3c41df67ed4b0837a881960f6846b80ad9218b"
},
"children": [
{
"id": "18632",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "18631",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18633",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_500b5dd709ca02f8dc303aae",
"parentId": "18631",
"isLeaf": false,
"molecule": {
"id": "sa_500b5dd709ca02f8dc303aae",
"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1",
"reactionStepId": "sa_ca42f938e67efaeee1667a0b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ca42f938e67efaeee1667a0b",
"reactionHash": "b3d43ffb171170424fe04d1a9d81a746f4853bd337d1ebb4e502016a4ce580c4"
},
"children": [
{
"id": "18634",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_51a7be1634afdd19ac46ebd6",
"parentId": "18633",
"isLeaf": false,
"molecule": {
"id": "sa_51a7be1634afdd19ac46ebd6",
"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1",
"reactionStepId": "sa_c8000100064482700e8e794d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c8000100064482700e8e794d",
"reactionHash": "4f9e6ea2589f60c676e78db841f113843bde8ab666839a8b712ebc7eed4633fb"
},
"children": [
{
"id": "18635",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_afcfaed19711fafd3cf54199",
"parentId": "18634",
"isLeaf": false,
"molecule": {
"id": "sa_afcfaed19711fafd3cf54199",
"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
},
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1",
"reactionStepId": "sa_0369f44954c6b5b627106686",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0369f44954c6b5b627106686",
"reactionHash": "83976c3eee0b3fe6b3148581b4fa01ec65d02b585902437b0f229e82798d712f"
},
"children": [
{
"id": "18636",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_1e6fa59fa57981b846160e4d",
"parentId": "18635",
"isLeaf": true,
"molecule": {
"id": "sa_1e6fa59fa57981b846160e4d",
"inchikey": "BSIIGUGKOPPTPZ-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Br)cc1"
},
"smiles": "ClCc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18637",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_ade912ff01eb0d3f570a4563",
"parentId": "18635",
"isLeaf": true,
"molecule": {
"id": "sa_ade912ff01eb0d3f570a4563",
"inchikey": "VBZDXGATDYLXEZ-RXMQYKEDSA-N",
"smiles": "COC[C@H](C)CO"
},
"smiles": "COC[C@H](C)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18638",
"routeId": "sa_c94c87ba343d6e432b738eec",
"moleculeId": "sa_23deecbc1333b0231c09feba",
"parentId": "18634",
"isLeaf": true,
"molecule": {
"id": "sa_23deecbc1333b0231c09feba",
"inchikey": "XKHKBVKPGDXSPY-UHFFFAOYSA-N",
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}