Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1
InChiKey
USWXDGKRMFKIHI-UHFFFAOYSA-N
Route Signature
2a9206cae97427c2cea360538a422e540009a92130b5fa123309df643566590a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c042481f55e7292f968a2355",
"signature": "2a9206cae97427c2cea360538a422e540009a92130b5fa123309df643566590a",
"contentHash": "1c954bf172c20a71dffbf9c61c1ba3a1718c4f258b9506336ad6e201efcad224",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a44e75ae2886408065fba0f5",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09076",
"moleculeId": "sa_0ad8793b6eaf505533a7787a",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0ad8793b6eaf505533a7787a",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8814",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_0ad8793b6eaf505533a7787a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0ad8793b6eaf505533a7787a",
"inchikey": "USWXDGKRMFKIHI-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1"
},
"smiles": "Fc1ccc(-c2nc3n(c2Br)CCCC3)cc1",
"reactionStepId": "sa_9203ac7543ee74a6ae26fc5e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344481A1;0792;1795560\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1>ClCCl>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Br:8])[n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:8].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1>ClCCl>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[c:7]([Br:8])[n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_9203ac7543ee74a6ae26fc5e",
"reactionHash": "f4fcd5fd5a2ec6e1eef14597ff7a8cb8728a3a65f753d9c945fac9138c6c680f"
},
"children": [
{
"id": "8815",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8814",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8816",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_cbdaed394e9d4ec5ec8edd08",
"parentId": "8814",
"isLeaf": false,
"molecule": {
"id": "sa_cbdaed394e9d4ec5ec8edd08",
"inchikey": "UFZVXOIOAAQVMF-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3c(n2)CCCC3)cc1"
},
"smiles": "Fc1ccc(-c2cn3c(n2)CCCC3)cc1",
"reactionStepId": "sa_f992be72e33f6972adce3769",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344481A1;0790;1795559\",\"rsmi\":\"[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1>CCO.[H][H].[Pd]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[c:13]([n:14]2)[CH2:12][CH2:11][CH2:10][CH2:9]3)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1>CCO.[H][H].[Pd]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[c:13]([n:14]2)[CH2:12][CH2:11][CH2:10][CH2:9]3)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_f992be72e33f6972adce3769",
"reactionHash": "a821c1f79bab380ff2692623b745ddb5f399f7bb870034893acc1ee770732499"
},
"children": [
{
"id": "8817",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_aba7bb4a585a93ebd28699c5",
"parentId": "8816",
"isLeaf": false,
"molecule": {
"id": "sa_aba7bb4a585a93ebd28699c5",
"inchikey": "PNOFVTHZVLYOFR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cn3ccccc3n2)cc1"
},
"smiles": "Fc1ccc(-c2cn3ccccc3n2)cc1",
"reactionStepId": "sa_79968d7757f34397a9b4fb96",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150344481A1;0788;1795558\",\"rsmi\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:16][cH:15]1)[CH2:7]Br.[n:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[NH2:14]>CCO>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[C:6]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:16][cH:15]1)[CH2:7]Br.[n:8]1[cH:9][cH:10][cH:11][cH:12][c:13]1[NH2:14]>CCO>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][n:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[n:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_79968d7757f34397a9b4fb96",
"reactionHash": "4afbdae86b934a6bd27eed37223fcce407e2cd9d1e2d62eeb5332f3ed57e421d"
},
"children": [
{
"id": "8818",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_9d881fcfb8e5da75f7e5b12a",
"parentId": "8817",
"isLeaf": true,
"molecule": {
"id": "sa_9d881fcfb8e5da75f7e5b12a",
"inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N",
"smiles": "Nc1ccccn1"
},
"smiles": "Nc1ccccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8819",
"routeId": "sa_c042481f55e7292f968a2355",
"moleculeId": "sa_e769a8135e99526997e17415",
"parentId": "8817",
"isLeaf": true,
"molecule": {
"id": "sa_e769a8135e99526997e17415",
"inchikey": "ZJFWCELATJMDNO-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(F)cc1"
},
"smiles": "O=C(CBr)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}