Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N[C@H]1CC[C@H]1c1ccc(Cl)cc1
InChiKey
MJUJWUOZNWNHNR-UWVGGRQHSA-N
Route Signature
ddb860ccdae2f42c858670b3f9a9b7d5d475acdc9a7d717831a94fd03d50c2a4
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_db4cb7378d3e6cd735239862",
"signature": "ddb860ccdae2f42c858670b3f9a9b7d5d475acdc9a7d717831a94fd03d50c2a4",
"contentHash": "e411f1d8588bb9679a3f9bac99d9bdb687f51871b2a66fbe03912a87d9553f07",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_e0c69ad0b677f926fe1b7e42",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-009/190",
"moleculeId": "sa_bac7c58022f42be6db8256a4",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_bac7c58022f42be6db8256a4",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18177",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_bac7c58022f42be6db8256a4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bac7c58022f42be6db8256a4",
"inchikey": "MJUJWUOZNWNHNR-UWVGGRQHSA-N",
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"smiles": "N[C@H]1CC[C@H]1c1ccc(Cl)cc1",
"reactionStepId": "sa_37b81da7eed788f2f4dfa582",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_37b81da7eed788f2f4dfa582",
"reactionHash": "96e11c372a3b1c004c46d49911dda3e046b24482bfaf83ff2329089ec196bbe2"
},
"children": [
{
"id": "18178",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_a667fcfa75235ff1d7150fa5",
"parentId": "18177",
"isLeaf": false,
"molecule": {
"id": "sa_a667fcfa75235ff1d7150fa5",
"inchikey": "JCPHZBKXKOWFSK-RYUDHWBXSA-N",
"smiles": "CC(=O)N[C@H]1CC[C@H]1c1ccc(Cl)cc1"
},
"smiles": "CC(=O)N[C@H]1CC[C@H]1c1ccc(Cl)cc1",
"reactionStepId": "sa_31e520957ec6f6dd76e81571",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_31e520957ec6f6dd76e81571",
"reactionHash": "f119b142b71653b8a5e63321d7709344fe5c0f8952c1b486c7443c125007f0c8"
},
"children": [
{
"id": "18179",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_510aa861cf7a33f280ca59b6",
"parentId": "18178",
"isLeaf": false,
"molecule": {
"id": "sa_510aa861cf7a33f280ca59b6",
"inchikey": "AZHVNJUHQBYNAE-UHFFFAOYSA-N",
"smiles": "CC(=O)NC1=C(c2ccc(Cl)cc2)CC1"
},
"smiles": "CC(=O)NC1=C(c2ccc(Cl)cc2)CC1",
"reactionStepId": "sa_2aaac5624461503d08690999",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2aaac5624461503d08690999",
"reactionHash": "e7ec2f28508be0e25327097a8692d32d831998b07503566ddf53b6222159c839"
},
"children": [
{
"id": "18180",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_ab15b7d82bf1a847373c104b",
"parentId": "18179",
"isLeaf": true,
"molecule": {
"id": "sa_ab15b7d82bf1a847373c104b",
"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"smiles": "CC(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18181",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_adb8df3284285772f3eb1279",
"parentId": "18179",
"isLeaf": false,
"molecule": {
"id": "sa_adb8df3284285772f3eb1279",
"inchikey": "UTFRILQDTLDKHQ-UHFFFAOYSA-N",
"smiles": "O=C1CCC1c1ccc(Cl)cc1"
},
"smiles": "O=C1CCC1c1ccc(Cl)cc1",
"reactionStepId": "sa_dce7f97e7a2f656ea73849fd",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_dce7f97e7a2f656ea73849fd",
"reactionHash": "bd4eeeeed8ac691ccc7c4f2d01f38721e646066a791422a4aa6eabe8aede92b3"
},
"children": [
{
"id": "18182",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_95255078a9b1044823d7ec55",
"parentId": "18181",
"isLeaf": true,
"molecule": {
"id": "sa_95255078a9b1044823d7ec55",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"smiles": "O=Cc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18183",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_dc8a400484e6fc6e0c5d9a6f",
"parentId": "18181",
"isLeaf": true,
"molecule": {
"id": "sa_dc8a400484e6fc6e0c5d9a6f",
"inchikey": "SDTMFDGELKWGFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[O-]"
},
"smiles": "CC(C)(C)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18184",
"routeId": "sa_db4cb7378d3e6cd735239862",
"moleculeId": "sa_055b888eca6e6667939c2450",
"parentId": "18181",
"isLeaf": true,
"molecule": {
"id": "sa_055b888eca6e6667939c2450",
"inchikey": "VLBAODADJZKAEV-UHFFFAOYSA-N",
"smiles": "c1ccc([S+](c2ccccc2)C2CC2)cc1"
},
"smiles": "c1ccc([S+](c2ccccc2)C2CC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}