Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1
InChiKey
HWPLQLJETUWRGO-UHFFFAOYSA-N
Route Signature
ba7279a8b8385df3c261e1448934778175e7156ec084bac228cad32e75c10196
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_db5fac1429599729c0062cd6",
"signature": "ba7279a8b8385df3c261e1448934778175e7156ec084bac228cad32e75c10196",
"contentHash": "4d5bfb693f7381c8822bee8e552d1a5d6f7ad495d768b8bff80ce25df7af5369",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_dc6b2bc1d0ae65759e80d413",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-168/190",
"moleculeId": "sa_7c9f159a4c0f1a608b7216aa",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_7c9f159a4c0f1a608b7216aa",
"inchikey": "HWPLQLJETUWRGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20153",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_7c9f159a4c0f1a608b7216aa",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7c9f159a4c0f1a608b7216aa",
"inchikey": "HWPLQLJETUWRGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(O)c3c(Cl)ccn3n2)CC1",
"reactionStepId": "sa_606173e784cc3867df064180",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_606173e784cc3867df064180",
"reactionHash": "efb8c1d3041ca7b43d8ac5041f5b9464d246a5b829f4e1e75df4b6f83ede90e4"
},
"children": [
{
"id": "20154",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "20153",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20155",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_40fc81542b9c01e500230cd8",
"parentId": "20153",
"isLeaf": false,
"molecule": {
"id": "sa_40fc81542b9c01e500230cd8",
"inchikey": "XVMDDTGDVBLQNL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1NC(=O)C1(NC(=O)OC(C)(C)C)CC1"
},
"smiles": "COC(=O)c1c(Cl)ccn1NC(=O)C1(NC(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_3c6833ee46896d29ac0832fb",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3c6833ee46896d29ac0832fb",
"reactionHash": "c027ed496b7cc57167f7fb26a73b0f8a9e11b197d4244873855921c0513a067a"
},
"children": [
{
"id": "20156",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_ba695b4ee26fc3c1c4a8ba09",
"parentId": "20155",
"isLeaf": true,
"molecule": {
"id": "sa_ba695b4ee26fc3c1c4a8ba09",
"inchikey": "DSKCOVBHIFAJRI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20157",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_a6dc353e62487d0e84865c21",
"parentId": "20155",
"isLeaf": false,
"molecule": {
"id": "sa_a6dc353e62487d0e84865c21",
"inchikey": "LAOMYLHEZPLKPV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cl)ccn1N"
},
"smiles": "COC(=O)c1c(Cl)ccn1N",
"reactionStepId": "sa_ab2f7abf7ca2682ffdbb8383",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ab2f7abf7ca2682ffdbb8383",
"reactionHash": "81b923958f5f89744918442c204abd2b082b1f6ca174a1133b28d8d356dae655"
},
"children": [
{
"id": "20158",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_4ddfee27d4e57ffda0ee21e0",
"parentId": "20157",
"isLeaf": true,
"molecule": {
"id": "sa_4ddfee27d4e57ffda0ee21e0",
"inchikey": "YFKTWBUEAJFGRQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1[nH]ccc1Cl"
},
"smiles": "COC(=O)c1[nH]ccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20159",
"routeId": "sa_db5fac1429599729c0062cd6",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "20157",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}