Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1
InChiKey
HVXARHIKBBDBQH-UHFFFAOYSA-N
Route Signature
2c5fd0ba1d42b221774c1a9e003242b6518437eb3247884eca1286a96c3cf50a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8bc972156d00c00abf955501",
"signature": "2c5fd0ba1d42b221774c1a9e003242b6518437eb3247884eca1286a96c3cf50a",
"contentHash": "31468790916410557e100daa79112da8d7680df24b72858aca8ab78fd8a93d56",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_9ecdd62d761c7f5115722b73",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-076/190",
"moleculeId": "sa_9988a0b5620438287a284546",
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_9988a0b5620438287a284546",
"inchikey": "HVXARHIKBBDBQH-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18994",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_9988a0b5620438287a284546",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9988a0b5620438287a284546",
"inchikey": "HVXARHIKBBDBQH-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1"
},
"smiles": "Nc1ncnc2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)cn2C1CCC1",
"reactionStepId": "sa_98b93187e41b861bc700241d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_98b93187e41b861bc700241d",
"reactionHash": "edf8e2d45b938a6772ff02da2b7df901073f04e10b22fc4491263a4fd52994c5"
},
"children": [
{
"id": "18995",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_ca866bf1e3b0b9ea73656426",
"parentId": "18994",
"isLeaf": false,
"molecule": {
"id": "sa_ca866bf1e3b0b9ea73656426",
"inchikey": "UXKPRVFIQKJOSY-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(I)cn2C1CCC1"
},
"smiles": "Nc1ncnc2c1c(I)cn2C1CCC1",
"reactionStepId": "sa_a23681a03aa665758fd485b8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a23681a03aa665758fd485b8",
"reactionHash": "a35f3ad1f7600060976be4f85eecf2324defe2f2c564688da1678d33306169bb"
},
"children": [
{
"id": "18996",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "18995",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18997",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_db5b67cef4001223a0b4d55b",
"parentId": "18995",
"isLeaf": false,
"molecule": {
"id": "sa_db5b67cef4001223a0b4d55b",
"inchikey": "YCHNLSINVAGVAG-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2c1c(I)cn2C1CCC1"
},
"smiles": "Clc1ncnc2c1c(I)cn2C1CCC1",
"reactionStepId": "sa_2399a7d4aa447837708026af",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2399a7d4aa447837708026af",
"reactionHash": "98453e7c6d0abd03b22aea69f06f16c477ec418e3f62f93ede7f4a74e4163cf0"
},
"children": [
{
"id": "18998",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_390021d883dc66b08888da6e",
"parentId": "18997",
"isLeaf": true,
"molecule": {
"id": "sa_390021d883dc66b08888da6e",
"inchikey": "CBWBJFJMNBPWAL-UHFFFAOYSA-N",
"smiles": "Clc1nc[nH]c2ncc(I)c1-2"
},
"smiles": "Clc1ncnc2[nH]cc(I)c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18999",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_25e3c40611094a30bebc7be5",
"parentId": "18997",
"isLeaf": true,
"molecule": {
"id": "sa_25e3c40611094a30bebc7be5",
"inchikey": "KXVUSQIDCZRUKF-UHFFFAOYSA-N",
"smiles": "BrC1CCC1"
},
"smiles": "BrC1CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19000",
"routeId": "sa_8bc972156d00c00abf955501",
"moleculeId": "sa_21dde8c561faf67e3e2dfe2e",
"parentId": "18994",
"isLeaf": true,
"molecule": {
"id": "sa_21dde8c561faf67e3e2dfe2e",
"inchikey": "VOQQQNUKCRGZCR-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3ccc(-c4ccccc4)nc3c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc3ccc(-c4ccccc4)nc3c2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}