Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1
InChiKey
KAJRRQCVJBZDFA-INIZCTEOSA-N
Route Signature
517cb699db27ee5feb992efbd544463f1034cfc6fd8eb9816e758b2f5230b7c7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d61c69747ae545288bfb0331",
"signature": "517cb699db27ee5feb992efbd544463f1034cfc6fd8eb9816e758b2f5230b7c7",
"contentHash": "01c7edd00a0de708b033f13c5f92f647c10669e7bfbb54c199cea834e1602437",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7fd08960519cdc7f716b6b2b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04759",
"moleculeId": "sa_34de2739dda3f1dd40d5f86a",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_34de2739dda3f1dd40d5f86a",
"inchikey": "KAJRRQCVJBZDFA-INIZCTEOSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7441",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_34de2739dda3f1dd40d5f86a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_34de2739dda3f1dd40d5f86a",
"inchikey": "KAJRRQCVJBZDFA-INIZCTEOSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1"
},
"smiles": "C[C@H]1CCCN(CCCOc2ccc(-c3nc4cc(Br)cnc4c(=O)n3C)cc2)C1",
"reactionStepId": "sa_ada632d97adcc0654d0e6b06",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080275069A1;0759;630289\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][CH2:7][N:6]2[CH2:5][CH2:4][CH2:3][C@H:2]([CH3:1])[CH2:30]2)[cH:29][cH:28]1.O[C:24]([c:18]1[c:17]([NH2:16])[cH:23][c:21]([Br:22])[cH:20][n:19]1)=[O:25].[NH2:26][CH3:27]>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][c:17]4[c:18]([n:19][cH:20][c:21]([Br:22])[cH:23]4)[c:24](=[O:25])[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"},\"mapped_reaction_smiles\":\"O=[CH:15][c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][CH2:7][N:6]2[CH2:5][CH2:4][CH2:3][C@H:2]([CH3:1])[CH2:30]2)[cH:29][cH:28]1.O[C:24]([c:18]1[c:17]([NH2:16])[cH:23][c:21]([Br:22])[cH:20][n:19]1)=[O:25].[NH2:26][CH3:27]>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14](-[c:15]3[n:16][c:17]4[c:18]([n:19][cH:20][c:21]([Br:22])[cH:23]4)[c:24](=[O:25])[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"}",
"reactionStep": {
"id": "sa_ada632d97adcc0654d0e6b06",
"reactionHash": "9ccf492a01fa2e1661ca3aaf56656bb2910a787e0220b4e7f4ffdec80b30774a"
},
"children": [
{
"id": "7442",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "7441",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7443",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_b1649dc8155712f485539de9",
"parentId": "7441",
"isLeaf": true,
"molecule": {
"id": "sa_b1649dc8155712f485539de9",
"inchikey": "GXXIHPZAIYKHGG-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)cnc1C(=O)O"
},
"smiles": "Nc1cc(Br)cnc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7444",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_095447cc1ac6c31391ce34bf",
"parentId": "7441",
"isLeaf": false,
"molecule": {
"id": "sa_095447cc1ac6c31391ce34bf",
"inchikey": "HMFBUSMMRGDVNG-AWEZNQCLSA-N",
"smiles": "C[C@H]1CCCN(CCCOc2ccc(C=O)cc2)C1"
},
"smiles": "C[C@H]1CCCN(CCCOc2ccc(C=O)cc2)C1",
"reactionStepId": "sa_cbca5182bf06921c044456a5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080275069A1;0886;630339\",\"rsmi\":\"Cl[CH2:7][CH2:8][CH2:9]Br.[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][NH:6][CH2:19]1.[OH:10][c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[CH2:19]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:7][CH2:8][CH2:9]Br.[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][NH:6][CH2:19]1.[OH:10][c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>>[CH3:1][C@H:2]1[CH2:3][CH2:4][CH2:5][N:6]([CH2:7][CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[CH2:19]1\"}",
"reactionStep": {
"id": "sa_cbca5182bf06921c044456a5",
"reactionHash": "21f8c45cfcfee3d445acca800c74f99c0b21b158ba9f7ae5940835fefab448c4"
},
"children": [
{
"id": "7445",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_cc098c98219954158fa95de4",
"parentId": "7444",
"isLeaf": true,
"molecule": {
"id": "sa_cc098c98219954158fa95de4",
"inchikey": "JEGMWWXJUXDNJN-LURJTMIESA-N",
"smiles": "C[C@H]1CCCNC1"
},
"smiles": "C[C@H]1CCCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7446",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_7149fcf762422aa7fa1761c3",
"parentId": "7444",
"isLeaf": true,
"molecule": {
"id": "sa_7149fcf762422aa7fa1761c3",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"smiles": "ClCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7447",
"routeId": "sa_d61c69747ae545288bfb0331",
"moleculeId": "sa_00a5d8a82b6fa118bd064bb9",
"parentId": "7444",
"isLeaf": true,
"molecule": {
"id": "sa_00a5d8a82b6fa118bd064bb9",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"smiles": "O=Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}