Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O
InChiKey
WFTLZGPAIOZPTP-UHFFFAOYSA-N
Route Signature
8203e4e8798dc58f5d59dbe19634ca774fdaabc77af807f16cd56a2c24914e71
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5300y17qddr91f3woy",
"signature": "8203e4e8798dc58f5d59dbe19634ca774fdaabc77af807f16cd56a2c24914e71",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5300y07qddmdywa6ad",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03072",
"moleculeId": "q7mt3t0n6jjstijnkxchawwu",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q7mt3t0n6jjstijnkxchawwu",
"inchikey": "WFTLZGPAIOZPTP-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5300y27qdd6s6jei2p",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "q7mt3t0n6jjstijnkxchawwu",
"parentId": null,
"reactionStepId": "prxvm8k83ob5kyw5wj8jet8l",
"isLeaf": false,
"molecule": {
"id": "q7mt3t0n6jjstijnkxchawwu",
"inchikey": "WFTLZGPAIOZPTP-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2c(F)c(F)c(F)c(F)c2[nH]c1=O"
},
"reactionStep": {
"id": "prxvm8k83ob5kyw5wj8jet8l",
"reactionHash": "e815f591b1c9ae4f008e87de141a2337ae4e72ec599a11d4ce3b472669f0cb36",
"template": null,
"metadata": "{\"ID\":\"US05622952;;368039\",\"rsmi\":\"CCO[C:2](=[O:1])[C:15](OCC)=[O:16].[NH2:3][c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[NH2:14]>>[O:1]=[c:2]1[nH:3][c:4]2[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]2[nH:14][c:15]1=[O:16]\"}"
},
"children": [
{
"id": "cmisc0a5300y37qddt7s160t1",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "xkkag5bit55pvgpjepliywrf",
"parentId": "cmisc0a5300y27qdd6s6jei2p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xkkag5bit55pvgpjepliywrf",
"inchikey": "WYACBZDAHNBPPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=O)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5300y47qddyirxn0ag",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "fh5es57v6pu5ur4tjzch3pbg",
"parentId": "cmisc0a5300y27qdd6s6jei2p",
"reactionStepId": "dwha2i8yhomwl5zxmayj724c",
"isLeaf": false,
"molecule": {
"id": "fh5es57v6pu5ur4tjzch3pbg",
"inchikey": "PEMNTZYICNLRSQ-UHFFFAOYSA-N",
"smiles": "Nc1c(N)c(F)c(F)c(F)c1F"
},
"reactionStep": {
"id": "dwha2i8yhomwl5zxmayj724c",
"reactionHash": "308b603fdb43e9c39871a7e69e56723b982d921ac6ab020d601600d44271c304",
"template": null,
"metadata": "{\"ID\":\"US05622952;;368038\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([NH2:1])[c:11]([F:12])[c:9]([F:10])[c:7]([F:8])[c:5]1[F:6]>CCO.CCOC(C)=O.O.[Ca+2].Cl.Cl.[Zn].c1ccccc1>[NH2:1][c:2]1[c:3]([NH2:4])[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[c:11]1[F:12]\"}"
},
"children": [
{
"id": "cmisc0a5400y57qddnexvd30k",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "n0c72280bbxckdott32jw4q4",
"parentId": "cmisc0a5300y47qddyirxn0ag",
"reactionStepId": "scm4xqlp0bx7p5k2vy2k8y42",
"isLeaf": false,
"molecule": {
"id": "n0c72280bbxckdott32jw4q4",
"inchikey": "ZXGOZLMDKSUORL-UHFFFAOYSA-N",
"smiles": "Nc1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]"
},
"reactionStep": {
"id": "scm4xqlp0bx7p5k2vy2k8y42",
"reactionHash": "30580b58044b607b75e8a16e2e02f7cd8f880e4e163f97ff22477ddfa8f045b4",
"template": null,
"metadata": "{\"ID\":\"US05622952;;368037\",\"rsmi\":\"F[c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14].[NH3:1]>CCOCC>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([F:8])[c:9]([F:10])[c:11]([F:12])[c:13]1[F:14]\"}"
},
"children": [
{
"id": "cmisc0a5400y67qdd1ot4zij3",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0a5400y57qddnexvd30k",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5400y77qdd7237k3je",
"routeId": "cmisc0a5300y17qddr91f3woy",
"moleculeId": "sidtwyb3vu9p3cpltfryc9l3",
"parentId": "cmisc0a5400y57qddnexvd30k",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sidtwyb3vu9p3cpltfryc9l3",
"inchikey": "INUOFQAJCYUOJR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}