Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(CO)n1c(CO)nc2cnc(Br)cc21
InChiKey
INFWZHVDCIYRNY-UHFFFAOYSA-N
Route Signature
ca79222619aaf1bb09e4fdfc3fbffc033812744081e8897a930ff61d5b42e232
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_915083e68857f76ce18dc66d",
"signature": "ca79222619aaf1bb09e4fdfc3fbffc033812744081e8897a930ff61d5b42e232",
"contentHash": "0cb52948c086167054eee9994e2671eca072931b8b9ebe09869459007a9dfafd",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_0871925d86e21b201838ca97",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-061/190",
"moleculeId": "sa_6651613d670eeebd9e63f8ed",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_6651613d670eeebd9e63f8ed",
"inchikey": "INFWZHVDCIYRNY-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18816",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_6651613d670eeebd9e63f8ed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6651613d670eeebd9e63f8ed",
"inchikey": "INFWZHVDCIYRNY-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21"
},
"smiles": "CC(C)(CO)n1c(CO)nc2cnc(Br)cc21",
"reactionStepId": "sa_78bec8a03874fc217797eec3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78bec8a03874fc217797eec3",
"reactionHash": "11cba52b64564d10b3a83d3d75f0c9761544efbefc771354c790d0f6909370e6"
},
"children": [
{
"id": "18817",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_6849d19703e8d211cfee082a",
"parentId": "18816",
"isLeaf": false,
"molecule": {
"id": "sa_6849d19703e8d211cfee082a",
"inchikey": "XDMFBJUSPTVFMI-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O"
},
"smiles": "CC(=O)OCc1nc2cnc(Br)cc2n1C(C)(C)COC(C)=O",
"reactionStepId": "sa_7e1b10c5ba5d67431fcf8971",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7e1b10c5ba5d67431fcf8971",
"reactionHash": "16d97132e5588fd3be2114731f07660b6d083907bf0aa2cdd6ade162e6071111"
},
"children": [
{
"id": "18818",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_ba754eeb3609b6debe2e5dc0",
"parentId": "18817",
"isLeaf": false,
"molecule": {
"id": "sa_ba754eeb3609b6debe2e5dc0",
"inchikey": "GVAMYWLSZIALSP-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Nc1cnc(Br)cc1NC(C)(C)COC(C)=O"
},
"smiles": "CC(=O)OCC(=O)Nc1cnc(Br)cc1NC(C)(C)COC(C)=O",
"reactionStepId": "sa_439de7eb9fae911fba1f1da0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_439de7eb9fae911fba1f1da0",
"reactionHash": "bc56f6e03287f219d5d440ad0a33395579c348e0397fe201f0eb4509e56df617"
},
"children": [
{
"id": "18819",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_624328e10bc1a3dc9fb22c9a",
"parentId": "18818",
"isLeaf": true,
"molecule": {
"id": "sa_624328e10bc1a3dc9fb22c9a",
"inchikey": "HZDNNJABYXNPPV-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(=O)Cl"
},
"smiles": "CC(=O)OCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18820",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_16f66e180f26865036bbd7be",
"parentId": "18818",
"isLeaf": false,
"molecule": {
"id": "sa_16f66e180f26865036bbd7be",
"inchikey": "LXVALBGUYDEBSA-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N"
},
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1N",
"reactionStepId": "sa_00d57354962480a0a36e7b10",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_00d57354962480a0a36e7b10",
"reactionHash": "559c6c092944badc648650517c9bd0884d592ee5a005d49d78ea6441150e0aaa"
},
"children": [
{
"id": "18821",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_bf17fd0fa5d622ce43a849f3",
"parentId": "18820",
"isLeaf": false,
"molecule": {
"id": "sa_bf17fd0fa5d622ce43a849f3",
"inchikey": "GEMOKQBMHIRYRJ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"smiles": "CC(=O)OCC(C)(C)Nc1cc(Br)ncc1[N+](=O)[O-]",
"reactionStepId": "sa_4b094ab57f4bea134f222663",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4b094ab57f4bea134f222663",
"reactionHash": "c7609375e6e2667ac1ddeba9a2148ead249e2749c1d624634c1273258b45bbde"
},
"children": [
{
"id": "18822",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_7b0cd9fd9de3382661a33e03",
"parentId": "18821",
"isLeaf": false,
"molecule": {
"id": "sa_7b0cd9fd9de3382661a33e03",
"inchikey": "KLULTPVBMPCMTM-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)Nc1cc(Br)ncc1[N+](=O)[O-]"
},
"smiles": "CC(C)(CO)Nc1cc(Br)ncc1[N+](=O)[O-]",
"reactionStepId": "sa_1d254a4f438f9b3dd526d6ac",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1d254a4f438f9b3dd526d6ac",
"reactionHash": "c1150f48d7c296be1badb3d593877cac37af6bd517a0bb8eda8c203b41829eb6"
},
"children": [
{
"id": "18823",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_d118dc406f94b49470897e8a",
"parentId": "18822",
"isLeaf": true,
"molecule": {
"id": "sa_d118dc406f94b49470897e8a",
"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"smiles": "CC(C)(N)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18824",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_bd9cc5ad220f479270bc10e2",
"parentId": "18822",
"isLeaf": true,
"molecule": {
"id": "sa_bd9cc5ad220f479270bc10e2",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18825",
"routeId": "sa_915083e68857f76ce18dc66d",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "18821",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}