Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1
InChiKey
XLCNQCDWYIGCJC-UHFFFAOYSA-N
Route Signature
db4f0fb70f0c52513f44673ae4411350f881b818e9473df11d7e6d367f09bec6
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_6e61ef6711bd2c0d52cdebab",
"signature": "db4f0fb70f0c52513f44673ae4411350f881b818e9473df11d7e6d367f09bec6",
"contentHash": "d8a33327bc5eb9de87b94a296ec8f6657a085fa5bcc93935fde5ffbd53830feb",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_d9410615463a76987f0d2646",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04216",
"moleculeId": "sa_18a38d01217fb72e4a945a68",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_18a38d01217fb72e4a945a68",
"inchikey": "XLCNQCDWYIGCJC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11185",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_18a38d01217fb72e4a945a68",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18a38d01217fb72e4a945a68",
"inchikey": "XLCNQCDWYIGCJC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1"
},
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(c4ncco4)CCC3)cc2)n1",
"reactionStepId": "sa_fed45484714cd4159fafc82d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100144722A1;0958;892495\",\"rsmi\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:33][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[n:25]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14]2([c:15]3[n:16][cH:17][cH:18][o:19]3)[CH2:20][CH2:21][CH2:22]2)[cH:23][cH:24]1>CCCCO.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([C:14]3([c:15]4[n:16][cH:17][cH:18][o:19]4)[CH2:20][CH2:21][CH2:22]3)[cH:23][cH:24]2)[n:25][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[cH:33]1\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[n:7][c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:33][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[n:25]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14]2([c:15]3[n:16][cH:17][cH:18][o:19]3)[CH2:20][CH2:21][CH2:22]2)[cH:23][cH:24]1>CCCCO.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([NH:9][c:10]2[cH:11][cH:12][c:13]([C:14]3([c:15]4[n:16][cH:17][cH:18][o:19]4)[CH2:20][CH2:21][CH2:22]3)[cH:23][cH:24]2)[n:25][c:26](-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[cH:33]1\"}",
"reactionStep": {
"id": "sa_fed45484714cd4159fafc82d",
"reactionHash": "e29ca4f8f0cdc45152fee55c006a078d14802c4a5c9d15f1eaec6ec3d6105cff"
},
"children": [
{
"id": "11186",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_4c5386daf68c39cf7c2d6f3c",
"parentId": "11185",
"isLeaf": false,
"molecule": {
"id": "sa_4c5386daf68c39cf7c2d6f3c",
"inchikey": "LARQUMAJVUJZBY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C2(c3ncco3)CCC2)cc1"
},
"smiles": "Nc1ccc(C2(c3ncco3)CCC2)cc1",
"reactionStepId": "sa_2b6cd25ad6771befb5c8cd2f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100144722A1;0954;892494\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[n:8][cH:9][cH:10][o:11]3)[CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_2b6cd25ad6771befb5c8cd2f",
"reactionHash": "7c07b8bca5a4997b2fe8a6805c6dce5ddb657d383bcc9bc88c620cf2a7f63d2b"
},
"children": [
{
"id": "11187",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_2040a4dbebd2f8af83671c7e",
"parentId": "11186",
"isLeaf": true,
"molecule": {
"id": "sa_2040a4dbebd2f8af83671c7e",
"inchikey": "JHHNUQKJJVWSRX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(C2(c3ncco3)CCC2)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(C2(c3ncco3)CCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11188",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_e461229de8073f70536ce571",
"parentId": "11185",
"isLeaf": false,
"molecule": {
"id": "sa_e461229de8073f70536ce571",
"inchikey": "OMXRHBSAPYPCFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Cl)n1"
},
"smiles": "CC(C)(C)Nc1cc(-c2ccccc2)nc(Cl)n1",
"reactionStepId": "sa_85d14cd0dce4b1c8a1a1a2aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100144722A1;0348;892424\",\"rsmi\":\"Cl[c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18]1\"}",
"reactionStep": {
"id": "sa_85d14cd0dce4b1c8a1a1a2aa",
"reactionHash": "3a60e370a5a630faed60b43b31083f863a068dced573c8754aa75f99db63eebf"
},
"children": [
{
"id": "11189",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_4b9e9cf81895442be39ad736",
"parentId": "11188",
"isLeaf": false,
"molecule": {
"id": "sa_4b9e9cf81895442be39ad736",
"inchikey": "VRNSMZDBMUSIFT-UHFFFAOYSA-N",
"smiles": "Clc1cc(-c2ccccc2)nc(Cl)n1"
},
"smiles": "Clc1cc(-c2ccccc2)nc(Cl)n1",
"reactionStepId": "sa_1e5c0e07e5aae7937f0dc456",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100144722A1;0343;892423\",\"rsmi\":\"Cl[c:7]1[n:6][c:4]([Cl:5])[n:3][c:2]([Cl:1])[cH:14]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CC(=O)O.CC(=O)O.COC(C)(C)C.O=C(O)O.[Na+].[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Cl:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[n:6][c:4]([Cl:5])[n:3][c:2]([Cl:1])[cH:14]1.OB(O)[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CC(=O)O.CC(=O)O.COC(C)(C)C.O=C(O)O.[Na+].[Na+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Cl:1][c:2]1[n:3][c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14]1\"}",
"reactionStep": {
"id": "sa_1e5c0e07e5aae7937f0dc456",
"reactionHash": "0b3d6579a2c27ffb8cf94ea76d9cd730cbb96a16f7be02cb0396c8e8b982646b"
},
"children": [
{
"id": "11190",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_780472feb89d3e0aabadf47f",
"parentId": "11189",
"isLeaf": true,
"molecule": {
"id": "sa_780472feb89d3e0aabadf47f",
"inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)nc(Cl)n1"
},
"smiles": "Clc1cc(Cl)nc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11191",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_05364e99571ecb363666a42f",
"parentId": "11189",
"isLeaf": true,
"molecule": {
"id": "sa_05364e99571ecb363666a42f",
"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
"smiles": "OB(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11192",
"routeId": "sa_6e61ef6711bd2c0d52cdebab",
"moleculeId": "sa_8413f5aed68586ea647bdeb5",
"parentId": "11188",
"isLeaf": true,
"molecule": {
"id": "sa_8413f5aed68586ea647bdeb5",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"smiles": "CC(C)(C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}