Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1
InChiKey
HUTWWRDBRPPRGQ-UHFFFAOYSA-N
Route Signature
e3f2a49ce0deb0be819e3c66975566449677397def13f91a518b4300f41edabf
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c6a5424e0f9269b3f933f37d",
"signature": "e3f2a49ce0deb0be819e3c66975566449677397def13f91a518b4300f41edabf",
"contentHash": "1ebd4d1e426398f6a0f944df061e2fdbf267277b2d01194b98aa2ee34d7e044d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f5edbc0c6d65391770a313c9",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-093/190",
"moleculeId": "sa_d8bf5cb9059977d0c8b3e529",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_d8bf5cb9059977d0c8b3e529",
"inchikey": "HUTWWRDBRPPRGQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19192",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_d8bf5cb9059977d0c8b3e529",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d8bf5cb9059977d0c8b3e529",
"inchikey": "HUTWWRDBRPPRGQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(c2nc(NCc3ccccn3)c3c(Cl)ccn3n2)CC1",
"reactionStepId": "sa_c66d09ce17ca550eff026b3d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c66d09ce17ca550eff026b3d",
"reactionHash": "3ee0ff6971c164d2668b00dbe81954453a3a130f425c3ca7f00ba70060eb8e86"
},
"children": [
{
"id": "19193",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_7c9f159a4c0f1a608b7216aa",
"parentId": "19192",
"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": "19194",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19193",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19195",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_40fc81542b9c01e500230cd8",
"parentId": "19193",
"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": "19196",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_ba695b4ee26fc3c1c4a8ba09",
"parentId": "19195",
"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": "19197",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_a6dc353e62487d0e84865c21",
"parentId": "19195",
"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": "19198",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_4ddfee27d4e57ffda0ee21e0",
"parentId": "19197",
"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": "19199",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "19197",
"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": []
}
]
}
]
}
]
},
{
"id": "19200",
"routeId": "sa_c6a5424e0f9269b3f933f37d",
"moleculeId": "sa_14a95633ed2b41e856e8a940",
"parentId": "19192",
"isLeaf": true,
"molecule": {
"id": "sa_14a95633ed2b41e856e8a940",
"inchikey": "RROBIDXNTUAHFW-UHFFFAOYSA-N",
"smiles": "CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C"
},
"smiles": "CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}