Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccccc1N1CCN(C(=O)Cc2cccc(Cl)c2OCC(F)(F)F)C(C(N)=O)C1
InChiKey
QMMQKRPUHUXIGL-UHFFFAOYSA-N
Route Content Hash
4eeee9d8bc5d279d030be338abbd391eca94c42343630d5a90170da57854e864
Route Signature
e1266846908bc1da6fafb563fd8387319bc86ced9104709acd284a0a79baa063
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a8p01a57qddvbqewgyn",
"signature": "e1266846908bc1da6fafb563fd8387319bc86ced9104709acd284a0a79baa063",
"contentHash": "4eeee9d8bc5d279d030be338abbd391eca94c42343630d5a90170da57854e864",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a8p01a47qdd4f11zk8q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01968",
"moleculeId": "f9nyd536plv83ojaodvqozik",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f9nyd536plv83ojaodvqozik",
"inchikey": "QMMQKRPUHUXIGL-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1N1CCN(C(=O)Cc2cccc(Cl)c2OCC(F)(F)F)C(C(N)=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a8q01a67qddq7ugkigh",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "f9nyd536plv83ojaodvqozik",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05968938;;452394\",\"rsmi\":\"O=[C:8]([OH:9])[CH2:10][c:11]1[c:12]([O:13][CH2:14][C:15]([F:16])([F:17])[F:18])[c:19]([Cl:20])[cH:21][cH:22][cH:23]1.[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][NH:7][CH:24]([C:25]([NH2:26])=[O:27])[CH2:28]2)[cH:29][cH:30][cH:31][cH:32]1>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][N:7]([C:8](=[O:9])[CH2:10][c:11]3[c:12]([O:13][CH2:14][C:15]([F:16])([F:17])[F:18])[c:19]([Cl:20])[cH:21][cH:22][cH:23]3)[CH:24]([C:25]([NH2:26])=[O:27])[CH2:28]2)[cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "f9nyd536plv83ojaodvqozik",
"inchikey": "QMMQKRPUHUXIGL-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1N1CCN(C(=O)Cc2cccc(Cl)c2OCC(F)(F)F)C(C(N)=O)C1"
},
"children": [
{
"id": "cmisc0a8q01a77qddpzdbe078",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "blutqu366l8b8xkn4jy9vow2",
"parentId": "cmisc0a8q01a67qddq7ugkigh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "blutqu366l8b8xkn4jy9vow2",
"inchikey": "BUVINEKNHMNZJF-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1N1CCNC(C(N)=O)C1"
},
"children": []
},
{
"id": "cmisc0a8q01a87qdd5kvionh6",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "fwdkqtdnnzbhsz5nio9i5265",
"parentId": "cmisc0a8q01a67qddq7ugkigh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05968938;;452393\",\"rsmi\":\"CC(=[O:1])[OH:3].N#[C:2][CH2:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1>Cl>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[c:13]([Cl:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "fwdkqtdnnzbhsz5nio9i5265",
"inchikey": "KKKWPDSDEVJLNZ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc(Cl)c1OCC(F)(F)F"
},
"children": [
{
"id": "cmisc0a8r01a97qdd82iq326b",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
"parentId": "cmisc0a8q01a87qdd5kvionh6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc0a8r01aa7qddaki1nxqd",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "jbcuvvvleiwm4g5drupze1xg",
"parentId": "cmisc0a8q01a87qdd5kvionh6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05968938;;452392\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[c:12]([Cl:13])[cH:14][cH:15][cH:16]1.[N:1]#[CH:2]>CN(C)C=O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[c:5]([O:6][CH2:7][C:8]([F:9])([F:10])[F:11])[c:12]([Cl:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "jbcuvvvleiwm4g5drupze1xg",
"inchikey": "LBYOAWJTCGYMIX-UHFFFAOYSA-N",
"smiles": "N#CCc1cccc(Cl)c1OCC(F)(F)F"
},
"children": [
{
"id": "cmisc0a8r01ab7qddf7ordaty",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0a8r01aa7qddaki1nxqd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0a8r01ac7qdd9f5nlh2g",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "nwe5afljhchjc0xxf37b9rsp",
"parentId": "cmisc0a8r01aa7qddaki1nxqd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05968938;;452391\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[F:1][C:2]([F:3])([F:4])[CH2:5][O:6][c:7]1[c:8]([CH3:9])[cH:11][cH:12][cH:13][c:14]1[Cl:15]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[F:1][C:2]([F:3])([F:4])[CH2:5][O:6][c:7]1[c:8]([CH2:9][Br:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15]\"}",
"molecule": {
"id": "nwe5afljhchjc0xxf37b9rsp",
"inchikey": "WYXIMPSALPXWHK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)COc1c(Cl)cccc1CBr"
},
"children": [
{
"id": "cmisc0a8r01ad7qdd0lp6u39s",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "kbwaoi4hi73jnuwlmgd9gmme",
"parentId": "cmisc0a8r01ac7qdd9f5nlh2g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kbwaoi4hi73jnuwlmgd9gmme",
"inchikey": "MRXFCFBKBFPKAK-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1OCC(F)(F)F"
},
"children": []
},
{
"id": "cmisc0a8r01ae7qdd23dwaf2y",
"routeId": "cmisc0a8p01a57qddvbqewgyn",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a8r01ac7qdd9f5nlh2g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
}