Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChiKey
KTDZCOWXCWUPEO-UHFFFAOYSA-N
Route Signature
9cf8a1a7557a0d3627016271cdad2648d151914943830828f3d42a75a5c1d58b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0afi02047qdd6gpkrrtv",
"signature": "9cf8a1a7557a0d3627016271cdad2648d151914943830828f3d42a75a5c1d58b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afi02037qdd34y5jj27",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06183",
"moleculeId": "jrz0wbgoqpw57ggpcziqcyoj",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jrz0wbgoqpw57ggpcziqcyoj",
"inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afi02057qddxulvlgp7",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "jrz0wbgoqpw57ggpcziqcyoj",
"parentId": null,
"reactionStepId": "j2ecdnqzi57f4hkqstdb3z0f",
"isLeaf": false,
"molecule": {
"id": "jrz0wbgoqpw57ggpcziqcyoj",
"inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1"
},
"reactionStep": {
"id": "j2ecdnqzi57f4hkqstdb3z0f",
"reactionHash": "9577a3607549817228d9249fb2a11dc392340877154b520cb0a06870cfd4fce1",
"template": null,
"metadata": "{\"ID\":\"US04885367;;203361\",\"rsmi\":\"O=[N+:17]([OH:18])[O-:19].[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:20][cH:21]1>CC(=O)O.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0afi02067qddz1jm88wi",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "hj364o8bkeu85iul2nwbwtgy",
"parentId": "cmisc0afi02057qddxulvlgp7",
"reactionStepId": "bs2ipyl760hzu12q0my1ecjj",
"isLeaf": false,
"molecule": {
"id": "hj364o8bkeu85iul2nwbwtgy",
"inchikey": "KROLNBGYBFZZRZ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1ccccc1OC1CCCCC1"
},
"reactionStep": {
"id": "bs2ipyl760hzu12q0my1ecjj",
"reactionHash": "826c4e7747a0eaf9ab5dae6fe736e05ac18c8bb4fc7edb0420af301ca0678fdc",
"template": null,
"metadata": "{\"ID\":\"US04885367;;203360\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH2:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1>Cl.c1ccncc1>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][c:6]1[c:7]([O:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0afj02087qdd6pb1w46c",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0afi02067qddz1jm88wi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0afj02097qddkd529hb5",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "yajogs3s7njbch4wtacmofgm",
"parentId": "cmisc0afi02067qddz1jm88wi",
"reactionStepId": "flv1x5opsimlkc2cttbnejmy",
"isLeaf": false,
"molecule": {
"id": "yajogs3s7njbch4wtacmofgm",
"inchikey": "SSQJMJAWJMYYKO-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1OC1CCCCC1"
},
"reactionStep": {
"id": "flv1x5opsimlkc2cttbnejmy",
"reactionHash": "19d50119d0252a0b4703b3d80d09b050a31b7bbb9810234fe4864935dfe441ff",
"template": null,
"metadata": "{\"ID\":\"US04885367;;203359\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>CO.[Pd]>[NH2:1][c:2]1[c:3]([O:4][CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0afj020a7qdd7xnni5nf",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "fbbsyw59gxdod5jeq3cw2jp8",
"parentId": "cmisc0afj02097qddkd529hb5",
"reactionStepId": "jh2btuvn3g22bql4vb8a4ssn",
"isLeaf": false,
"molecule": {
"id": "fbbsyw59gxdod5jeq3cw2jp8",
"inchikey": "NWWDNUORQBVXQM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1OC1CCCCC1"
},
"reactionStep": {
"id": "jh2btuvn3g22bql4vb8a4ssn",
"reactionHash": "0af18b5fd1f033bb51cd83276652c90f6a0559838095ec645623144748ebf156",
"template": null,
"metadata": "{\"ID\":\"US04885367;;203358\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][cH:14][cH:13]1.[OH:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1>C1COCCO1.[HH].[Na+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0afj020b7qddsz4p5bj5",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "vbj465thm2u365ojglr7smw3",
"parentId": "cmisc0afj020a7qdd7xnni5nf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vbj465thm2u365ojglr7smw3",
"inchikey": "PWKNBLFSJAVFAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0afj020c7qdd5aywrv20",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "h5dfwsrfh12np9ak41f9djtv",
"parentId": "cmisc0afj020a7qdd7xnni5nf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h5dfwsrfh12np9ak41f9djtv",
"inchikey": "HPXRVTGHNJAIIH-UHFFFAOYSA-N",
"smiles": "OC1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0afj02077qddrjhtvwuv",
"routeId": "cmisc0afi02047qdd6gpkrrtv",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0afi02057qddxulvlgp7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
}