Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1
InChiKey
IRICNAFRCFVEIS-UHFFFAOYSA-N
Route Signature
da299d713372fb81f2bf83e23bec31564a477975b626056ffc9c5fb19096b378
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4c5aeaba88e2262d7343bdd1",
"signature": "da299d713372fb81f2bf83e23bec31564a477975b626056ffc9c5fb19096b378",
"contentHash": "549b3cb0b1bb90b4e53b05f5b75577a80e22abfabd494fccd887190ebef9727b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_034eea4f2b1bb4bda237a9f4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04786",
"moleculeId": "sa_bdb5a035bdf1dfa49759a4a1",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_bdb5a035bdf1dfa49759a4a1",
"inchikey": "IRICNAFRCFVEIS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7448",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_bdb5a035bdf1dfa49759a4a1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bdb5a035bdf1dfa49759a4a1",
"inchikey": "IRICNAFRCFVEIS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1"
},
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(CNCc3csc4ccccc34)cc2)n1",
"reactionStepId": "sa_6620aabda789a01cebffa125",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07592477B2;0924;927402\",\"rsmi\":\"O=[CH:20][c:19]1[cH:18][cH:17][c:16](-[c:15]2[o:14][n:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:34]2)[cH:33][cH:32]1.[NH2:21][CH2:22][c:23]1[cH:24][s:25][c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][c:23]3[cH:24][s:25][c:26]4[c:27]3[cH:28][cH:29][cH:30][cH:31]4)[cH:32][cH:33]2)[n:34]1\"},\"mapped_reaction_smiles\":\"O=[CH:20][c:19]1[cH:18][cH:17][c:16](-[c:15]2[o:14][n:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[n:34]2)[cH:33][cH:32]1.[NH2:21][CH2:22][c:23]1[cH:24][s:25][c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2>>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH2:20][NH:21][CH2:22][c:23]3[cH:24][s:25][c:26]4[c:27]3[cH:28][cH:29][cH:30][cH:31]4)[cH:32][cH:33]2)[n:34]1\"}",
"reactionStep": {
"id": "sa_6620aabda789a01cebffa125",
"reactionHash": "dc18e06a62ef8993369b736e0fc1f72304d32640ba4768c3e13a8896a5da8cb8"
},
"children": [
{
"id": "7449",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_57d7a087108ccc2d37f4dd22",
"parentId": "7448",
"isLeaf": false,
"molecule": {
"id": "sa_57d7a087108ccc2d37f4dd22",
"inchikey": "VCFLPOJFYNGRPS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(C=O)cc2)n1"
},
"smiles": "CCCCCCCCCCCc1noc(-c2ccc(C=O)cc2)n1",
"reactionStepId": "sa_9cb718df2d5324d41132b158",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07592477B2;0688;927336\",\"rsmi\":\"O=[C:15](O)[c:16]1[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]([NH:13][OH:14])=[NH:24]>CC(C)N=C=NC(C)C.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]2)[n:24]1\"},\"mapped_reaction_smiles\":\"O=[C:15](O)[c:16]1[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]([NH:13][OH:14])=[NH:24]>CC(C)N=C=NC(C)C.ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][o:14][c:15](-[c:16]2[cH:17][cH:18][c:19]([CH:20]=[O:21])[cH:22][cH:23]2)[n:24]1\"}",
"reactionStep": {
"id": "sa_9cb718df2d5324d41132b158",
"reactionHash": "6e3c721b8f1bc88c3e24b2289c76a4b992c0e0b8e7bdb1a69a51e9de16ad1f26"
},
"children": [
{
"id": "7450",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_4c3bf3ad93e1d0d79058a693",
"parentId": "7449",
"isLeaf": true,
"molecule": {
"id": "sa_4c3bf3ad93e1d0d79058a693",
"inchikey": "GOUHYARYYWKXHS-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(C(=O)O)cc1"
},
"smiles": "O=Cc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7451",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_8cd225bfa798874794a3bf85",
"parentId": "7449",
"isLeaf": false,
"molecule": {
"id": "sa_8cd225bfa798874794a3bf85",
"inchikey": "KVACUYQANHDHQF-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCC(=N)NO"
},
"smiles": "CCCCCCCCCCCC(=N)NO",
"reactionStepId": "sa_6b40ffe866ac6cfa26cdeec1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07592477B2;0281;927261\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]#[N:13].[NH2:14][OH:15]>CCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12](=[NH:13])[NH:14][OH:15]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]#[N:13].[NH2:14][OH:15]>CCO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12](=[NH:13])[NH:14][OH:15]\"}",
"reactionStep": {
"id": "sa_6b40ffe866ac6cfa26cdeec1",
"reactionHash": "d6ec00bc94a38a36c8b71449fd751a1ae91e3c061809d980a1aaa74600eec7cf"
},
"children": [
{
"id": "7452",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "7451",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7453",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_13df9adf2306c09d6f9ee3b0",
"parentId": "7451",
"isLeaf": true,
"molecule": {
"id": "sa_13df9adf2306c09d6f9ee3b0",
"inchikey": "VXCUURYYWGCLIH-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCC#N"
},
"smiles": "CCCCCCCCCCCC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7454",
"routeId": "sa_4c5aeaba88e2262d7343bdd1",
"moleculeId": "sa_f3deca267794b3c66531bc97",
"parentId": "7448",
"isLeaf": true,
"molecule": {
"id": "sa_f3deca267794b3c66531bc97",
"inchikey": "WHTPXNOFEHTZAD-UHFFFAOYSA-N",
"smiles": "NCc1csc2ccccc12"
},
"smiles": "NCc1csc2ccccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}