Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1
InChiKey
QNYFGOJGIJLPEY-UHFFFAOYSA-N
Route Signature
f8103921004893bc400820189024817553133454e7b2278502111d01f4235a65
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzswg00b8xvddl6zt3l7w",
"signature": "f8103921004893bc400820189024817553133454e7b2278502111d01f4235a65",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzswg00b7xvdd71pzpyxj",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-027/190",
"moleculeId": "bnyus7inpywg9a6a6xnn2wnl",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "bnyus7inpywg9a6a6xnn2wnl",
"inchikey": "QNYFGOJGIJLPEY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzswh00b9xvddr2zuxtvo",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "bnyus7inpywg9a6a6xnn2wnl",
"parentId": null,
"reactionStepId": "naowvjiexpr7ov5amkdbalwu",
"isLeaf": false,
"molecule": {
"id": "bnyus7inpywg9a6a6xnn2wnl",
"inchikey": "QNYFGOJGIJLPEY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1"
},
"reactionStep": {
"id": "naowvjiexpr7ov5amkdbalwu",
"reactionHash": "5a05168a5d91ef0155b9f6b3945a05896d5b5671af5ea632eb187eec3a9b0068",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswh00baxvddzypdjo88",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "l94qp80fst2wduzxed16aj3q",
"parentId": "cmisbzswh00b9xvddr2zuxtvo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l94qp80fst2wduzxed16aj3q",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswh00bbxvddvbqh6aov",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "ydw3awjxu3hfc4vi8hobilip",
"parentId": "cmisbzswh00b9xvddr2zuxtvo",
"reactionStepId": "ugwkd2dsswax0fnwlw3ou16l",
"isLeaf": false,
"molecule": {
"id": "ydw3awjxu3hfc4vi8hobilip",
"inchikey": "JHDMZQULAJZELV-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(O)CO3)c2C1"
},
"reactionStep": {
"id": "ugwkd2dsswax0fnwlw3ou16l",
"reactionHash": "720407234b155638d2b1edc7c2813e1e8f43d3b33ab479e00ec7e7e7e134e697",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswh00bcxvddtgskqrd3",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "c9em0ppfoy13wcc0qkvk16l2",
"parentId": "cmisbzswh00bbxvddvbqh6aov",
"reactionStepId": "nbyhrzb6p0yj3mcgakj6q6cs",
"isLeaf": false,
"molecule": {
"id": "c9em0ppfoy13wcc0qkvk16l2",
"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"reactionStep": {
"id": "nbyhrzb6p0yj3mcgakj6q6cs",
"reactionHash": "029ac8bbc07735d6f59fe1617da160f2d39599d1190819a0fd7e016692e2a8f4",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswi00bexvddxxd3nkii",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "rzhchrl88uwu5gclemz5ax8l",
"parentId": "cmisbzswh00bcxvddtgskqrd3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "rzhchrl88uwu5gclemz5ax8l",
"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswh00bdxvddicz5ioww",
"routeId": "cmisbzswg00b8xvddl6zt3l7w",
"moleculeId": "ibs1f32dwd290knggmwfox35",
"parentId": "cmisbzswh00bbxvddvbqh6aov",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ibs1f32dwd290knggmwfox35",
"inchikey": "BBWJIHMTJCJDKJ-UHFFFAOYSA-N",
"smiles": "OC1CNOC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}