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
6dd8a625a8d55e3c9baa1946e743f5adde49e35126673f03b773f1fd94a8222e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_58e69d6fd6af47017d891941",
"signature": "6dd8a625a8d55e3c9baa1946e743f5adde49e35126673f03b773f1fd94a8222e",
"contentHash": "fe90317d621b60dfbc01b454a85c30519fffe4237fc9adfb6c480dee63a7bc7e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_5d900d3821f9383c69462803",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-027/190",
"moleculeId": "sa_6aeb12e1cad46b66e47bc9e4",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_6aeb12e1cad46b66e47bc9e4",
"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": "18380",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_6aeb12e1cad46b66e47bc9e4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6aeb12e1cad46b66e47bc9e4",
"inchikey": "QNYFGOJGIJLPEY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1"
},
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(F)CO3)c2C1",
"reactionStepId": "sa_b9f5be57ad697e6627eb209b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b9f5be57ad697e6627eb209b",
"reactionHash": "5a05168a5d91ef0155b9f6b3945a05896d5b5671af5ea632eb187eec3a9b0068"
},
"children": [
{
"id": "18381",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_ea36804e09a923c015915fb2",
"parentId": "18380",
"isLeaf": true,
"molecule": {
"id": "sa_ea36804e09a923c015915fb2",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"smiles": "CCN(CC)S(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18382",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_8ee5ca16170e26eddda3473a",
"parentId": "18380",
"isLeaf": false,
"molecule": {
"id": "sa_8ee5ca16170e26eddda3473a",
"inchikey": "JHDMZQULAJZELV-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(O)CO3)c2C1"
},
"smiles": "O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CC(O)CO3)c2C1",
"reactionStepId": "sa_812991530a57f45e80857c46",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_812991530a57f45e80857c46",
"reactionHash": "720407234b155638d2b1edc7c2813e1e8f43d3b33ab479e00ec7e7e7e134e697"
},
"children": [
{
"id": "18383",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_319549b42423ba852341deba",
"parentId": "18382",
"isLeaf": true,
"molecule": {
"id": "sa_319549b42423ba852341deba",
"inchikey": "BBWJIHMTJCJDKJ-UHFFFAOYSA-N",
"smiles": "OC1CNOC1"
},
"smiles": "OC1CNOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18384",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_06db2149ab7c29c99f2a7fcc",
"parentId": "18382",
"isLeaf": false,
"molecule": {
"id": "sa_06db2149ab7c29c99f2a7fcc",
"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"reactionStepId": "sa_342ff817b7c10556fa56b192",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_342ff817b7c10556fa56b192",
"reactionHash": "029ac8bbc07735d6f59fe1617da160f2d39599d1190819a0fd7e016692e2a8f4"
},
"children": [
{
"id": "18385",
"routeId": "sa_58e69d6fd6af47017d891941",
"moleculeId": "sa_47203657a08d36862e3d3502",
"parentId": "18384",
"isLeaf": true,
"molecule": {
"id": "sa_47203657a08d36862e3d3502",
"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}