Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12
InChiKey
AMUZQKKIWUWPEU-UHFFFAOYSA-N
Route Signature
a42abb0705a1de7b01b89e15f54581f559f5d1b8b441d4dd20582da7841149d0
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7f01297a727d1c3142c54e01",
"signature": "a42abb0705a1de7b01b89e15f54581f559f5d1b8b441d4dd20582da7841149d0",
"contentHash": "2e37564906c4a3f23be817f65360167d5379997c7a4292cb1abf4867fa51938c",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_836e529b615fc087620ee2eb",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01519",
"moleculeId": "sa_d89e40fc91aa47e961a9cbd7",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d89e40fc91aa47e961a9cbd7",
"inchikey": "AMUZQKKIWUWPEU-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14395",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_d89e40fc91aa47e961a9cbd7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d89e40fc91aa47e961a9cbd7",
"inchikey": "AMUZQKKIWUWPEU-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12"
},
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(C#C[Si](C)(C)C)cnc12",
"reactionStepId": "sa_8e33309fa379014713f780d9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060217387A1;0673;391363\",\"rsmi\":\"I[c:14]1[n:13]2[cH:12][c:4](-[c:5]3[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]3)[cH:3][c:2]([CH3:1])[c:23]2[n:22][cH:21]1.[CH:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20]>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([C:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][n:22][c:23]12\"},\"mapped_reaction_smiles\":\"I[c:14]1[n:13]2[cH:12][c:4](-[c:5]3[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]3)[cH:3][c:2]([CH3:1])[c:23]2[n:22][cH:21]1.[CH:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20]>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([C:15]#[C:16][Si:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][n:22][c:23]12\"}",
"reactionStep": {
"id": "sa_8e33309fa379014713f780d9",
"reactionHash": "3a5e212e9d6e7a3cd9d1442a3b3fb544217b31690515dd040312f0806ebf5d8d"
},
"children": [
{
"id": "14396",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_95a9277ba0d873f43bb42b7f",
"parentId": "14395",
"isLeaf": true,
"molecule": {
"id": "sa_95a9277ba0d873f43bb42b7f",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"smiles": "C#C[Si](C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14397",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_601b2792bffe55a1939c1e14",
"parentId": "14395",
"isLeaf": false,
"molecule": {
"id": "sa_601b2792bffe55a1939c1e14",
"inchikey": "GZPIDKMOISIFGI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(I)cnc12"
},
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2c(I)cnc12",
"reactionStepId": "sa_3d404b96788c1ba9a6a27bcd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060217387A1;0672;391362\",\"rsmi\":\"Cl[I:15].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:16][n:17][c:18]12>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([I:15])[cH:16][n:17][c:18]12\"},\"mapped_reaction_smiles\":\"Cl[I:15].[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:16][n:17][c:18]12>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[c:14]([I:15])[cH:16][n:17][c:18]12\"}",
"reactionStep": {
"id": "sa_3d404b96788c1ba9a6a27bcd",
"reactionHash": "54bcae6ae27e55babe2e6cb4ffcce4a5917bc8b54bb187ba0d6a69f605b28578"
},
"children": [
{
"id": "14398",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_d372cb701cc2b54b19978b94",
"parentId": "14397",
"isLeaf": false,
"molecule": {
"id": "sa_d372cb701cc2b54b19978b94",
"inchikey": "PSCYIEKATGRSOO-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2ccnc12"
},
"smiles": "Cc1cc(-c2ccc(Cl)cc2)cn2ccnc12",
"reactionStepId": "sa_c5951b0f29584c56b4937b5d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060217387A1;0671;391361\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]2[n:13]([cH:12]1)[cH:14][cH:15][n:16]2.OB(O)[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:15][n:16][c:17]12\"},\"mapped_reaction_smiles\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[c:17]2[n:13]([cH:12]1)[cH:14][cH:15][n:16]2.OB(O)[c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1>>[CH3:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][n:13]2[cH:14][cH:15][n:16][c:17]12\"}",
"reactionStep": {
"id": "sa_c5951b0f29584c56b4937b5d",
"reactionHash": "65cc1e1a4a00fb87ff6dd8e79f6f913e839f05a90f8a3738c5547bbc74348b95"
},
"children": [
{
"id": "14399",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_5d138efe9efde875d5b3e368",
"parentId": "14398",
"isLeaf": true,
"molecule": {
"id": "sa_5d138efe9efde875d5b3e368",
"inchikey": "CAYQIZIAYYNFCS-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(Cl)cc1"
},
"smiles": "OB(O)c1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14400",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_a9a9a99b65db6dbaa735fad3",
"parentId": "14398",
"isLeaf": false,
"molecule": {
"id": "sa_a9a9a99b65db6dbaa735fad3",
"inchikey": "FUGACMZCEQHBIU-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cn2ccnc12"
},
"smiles": "Cc1cc(Br)cn2ccnc12",
"reactionStepId": "sa_2844a740d47807e001c83ef2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060217387A1;0666;391357\",\"rsmi\":\"CCO[CH:8](OCC)[CH2:9]Br.[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7][c:11]1[NH2:10]>Br.CCO.CCOC(C)=O.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7]2[cH:8][cH:9][n:10][c:11]12\"},\"mapped_reaction_smiles\":\"CCO[CH:8](OCC)[CH2:9]Br.[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7][c:11]1[NH2:10]>Br.CCO.CCOC(C)=O.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][n:7]2[cH:8][cH:9][n:10][c:11]12\"}",
"reactionStep": {
"id": "sa_2844a740d47807e001c83ef2",
"reactionHash": "105b9ce012900b73f7f65defe9c412d1d04114b7e05446caea5df4990cc0b28b"
},
"children": [
{
"id": "14401",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_f84cd0eda1d3b94583aad0cf",
"parentId": "14400",
"isLeaf": true,
"molecule": {
"id": "sa_f84cd0eda1d3b94583aad0cf",
"inchikey": "KBLGGRWUEVCNPY-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)cnc1N"
},
"smiles": "Cc1cc(Br)cnc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14402",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_a03c80f6959de11dcab3c476",
"parentId": "14400",
"isLeaf": true,
"molecule": {
"id": "sa_a03c80f6959de11dcab3c476",
"inchikey": "LILXDMFJXYAKMK-UHFFFAOYSA-N",
"smiles": "CCOC(CBr)OCC"
},
"smiles": "CCOC(CBr)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14403",
"routeId": "sa_7f01297a727d1c3142c54e01",
"moleculeId": "sa_854b03039f1645813f54d9cc",
"parentId": "14397",
"isLeaf": true,
"molecule": {
"id": "sa_854b03039f1645813f54d9cc",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"smiles": "ClI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}