Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC
InChiKey
IGRCMXOIFRZXHX-SNAWJCMRSA-N
Route Signature
61420440b066666d647a1ac6a90a3b8b1c864116ab099e5a71c0ef61d9c1bd9a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1ccedb220f0956825892f32c",
"signature": "61420440b066666d647a1ac6a90a3b8b1c864116ab099e5a71c0ef61d9c1bd9a",
"contentHash": "52b6d26b983cb6b080e1a397e9761cac40deac99acf992bb60ecd147503377be",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_be84a7792517121ecc333ffc",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-069/190",
"moleculeId": "sa_62dd92fad4426d4ae6e57d35",
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_62dd92fad4426d4ae6e57d35",
"inchikey": "IGRCMXOIFRZXHX-SNAWJCMRSA-N",
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18915",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_62dd92fad4426d4ae6e57d35",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_62dd92fad4426d4ae6e57d35",
"inchikey": "IGRCMXOIFRZXHX-SNAWJCMRSA-N",
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC"
},
"smiles": "C/C=C/c1c(N)nc(-c2ccc(Cl)c(OC)c2F)nc1C(=O)OC",
"reactionStepId": "sa_2dffe47f251265aea56f276b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2dffe47f251265aea56f276b",
"reactionHash": "5e9070b6a85875171ca0a652084fb9a94115dde38301d1ec31366736507f776f"
},
"children": [
{
"id": "18916",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_b9bc013979d3c141143e7f96",
"parentId": "18915",
"isLeaf": true,
"molecule": {
"id": "sa_b9bc013979d3c141143e7f96",
"inchikey": "CBMCZKMIOZYAHS-NSCUHMNNSA-N",
"smiles": "C/C=C/B(O)O"
},
"smiles": "C/C=C/B(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18917",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_04b9417ca10b5581dd8edeee",
"parentId": "18915",
"isLeaf": false,
"molecule": {
"id": "sa_04b9417ca10b5581dd8edeee",
"inchikey": "IHZPLGTVBORBIU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Br"
},
"smiles": "COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc(N)c1Br",
"reactionStepId": "sa_12785baa937822a6006b9366",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_12785baa937822a6006b9366",
"reactionHash": "55a57a70727544f1ede712f507bf9cfd26d167c3ebd28ce83e6fd804095f173d"
},
"children": [
{
"id": "18918",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_e738a2d75ed847121152c4bc",
"parentId": "18917",
"isLeaf": false,
"molecule": {
"id": "sa_e738a2d75ed847121152c4bc",
"inchikey": "MPYDPOKKQASFKL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)nc(-c2ccc(Cl)c(OC)c2F)n1"
},
"smiles": "COC(=O)c1cc(N)nc(-c2ccc(Cl)c(OC)c2F)n1",
"reactionStepId": "sa_128cb44e933a0151ff0e4ed3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_128cb44e933a0151ff0e4ed3",
"reactionHash": "75743c715a22fcce020c78cb51c72b4653a45d4a7c440420c3bb0c11a6e9768a"
},
"children": [
{
"id": "18919",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_c71d64b8582edf4aa282d530",
"parentId": "18918",
"isLeaf": true,
"molecule": {
"id": "sa_c71d64b8582edf4aa282d530",
"inchikey": "DZPNGOOGJKXYRF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)nc(Cl)n1"
},
"smiles": "COC(=O)c1cc(N)nc(Cl)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18920",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_cce2a2cc349ee1161e996714",
"parentId": "18918",
"isLeaf": true,
"molecule": {
"id": "sa_cce2a2cc349ee1161e996714",
"inchikey": "GDJCQSNQOHRAGY-UHFFFAOYSA-N",
"smiles": "COc1c(Cl)ccc(B(O)O)c1F"
},
"smiles": "COc1c(Cl)ccc(B(O)O)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18921",
"routeId": "sa_1ccedb220f0956825892f32c",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "18917",
"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": []
}
]
}
]
}
}