Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1c(Cl)cc(-c2nc(C3CCNCC3)no2)c2c1CCO2
InChiKey
GEKNIBVDYKLTAI-UHFFFAOYSA-N
Route Content Hash
e2f8d20da3edd6dc0dd872f8a83d79b6d290776a9072c2f38c7a6da466a12b61
Route Signature
499acf004cf5fbd0871031a5bce71414e4c87f34f9a41c2d9915c3847442d57d
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwtd00irzfddie8tsn1b",
"signature": "499acf004cf5fbd0871031a5bce71414e4c87f34f9a41c2d9915c3847442d57d",
"contentHash": "e2f8d20da3edd6dc0dd872f8a83d79b6d290776a9072c2f38c7a6da466a12b61",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fru00j9boddr5mneb1x",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01772",
"moleculeId": "liguapn2lczlaukiqv846fg4",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "liguapn2lczlaukiqv846fg4",
"inchikey": "GEKNIBVDYKLTAI-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)cc(-c2nc(C3CCNCC3)no2)c2c1CCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwte00iszfddqqjtwdwo",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "liguapn2lczlaukiqv846fg4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05854261;;427964\",\"rsmi\":\"CCOC(=O)[N:15]1[CH2:14][CH2:13][CH:12]([c:11]2[n:10][c:9](-[c:8]3[c:7]4[c:3]([c:2]([NH2:1])[c:21]([Cl:22])[cH:20]3)[CH2:4][CH2:5][O:6]4)[o:19][n:18]2)[CH2:17][CH2:16]1>CC(C)O.[K+].O>[NH2:1][c:2]1[c:3]2[c:7]([c:8](-[c:9]3[n:10][c:11]([CH:12]4[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]4)[n:18][o:19]3)[cH:20][c:21]1[Cl:22])[O:6][CH2:5][CH2:4]2\"}",
"molecule": {
"id": "liguapn2lczlaukiqv846fg4",
"inchikey": "GEKNIBVDYKLTAI-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)cc(-c2nc(C3CCNCC3)no2)c2c1CCO2"
},
"children": [
{
"id": "cmisbzwte00itzfdd3rm10rxj",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "mdidx8n69kl9u79u4tvhwjjv",
"parentId": "cmisbzwte00iszfddqqjtwdwo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05854261;;427963\",\"rsmi\":\"CO[C:13](=O)[c:14]1[cH:15][c:16]([Cl:17])[c:18]([NH2:19])[c:20]2[c:21]1[O:22][CH2:23][CH2:24]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([C:10](=[N:11][OH:12])[NH2:25])[CH2:26][CH2:27]1>CCO.CCO.Cl.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:10]2[n:11][o:12][c:13](-[c:14]3[cH:15][c:16]([Cl:17])[c:18]([NH2:19])[c:20]4[c:21]3[O:22][CH2:23][CH2:24]4)[n:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "mdidx8n69kl9u79u4tvhwjjv",
"inchikey": "YPFOFWITOGFNHE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1"
},
"children": [
{
"id": "cmisbzwtf00iuzfdddq2e48oq",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "ezsvompoh3t5jikilh7mwv8w",
"parentId": "cmisbzwte00itzfdd3rm10rxj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05854261;;427962\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([C:10]#[N:11])[CH2:14][CH2:15]1.[NH2:12][OH:13]>CCO.CO.Cl.O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([C:10]([NH2:11])=[N:12][OH:13])[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "ezsvompoh3t5jikilh7mwv8w",
"inchikey": "OHQOZQABIKTEFW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(C(N)=NO)CC1"
},
"children": [
{
"id": "cmisbzwtf00iwzfddr9uslgy1",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "tnuc72swm2sk8hu9ygub2u0m",
"parentId": "cmisbzwtf00iuzfdddq2e48oq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tnuc72swm2sk8hu9ygub2u0m",
"inchikey": "HAPWNLVBWKCSLT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(C#N)CC1"
},
"children": []
},
{
"id": "cmisbzwtf00ixzfddazixye3f",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzwtf00iuzfdddq2e48oq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisbzwtf00ivzfddmfbfeqzh",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "zrt30k5r2gdu2zm1kjewvx3q",
"parentId": "cmisbzwte00itzfdd3rm10rxj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05854261;;427961\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Cl:8])[c:9]([NH2:10])[c:11]2[c:12]1[O:13][CH2:14][CH2:15]2>CO.N.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Cl:8])[c:9]([NH2:10])[c:11]2[c:12]1[O:13][CH2:14][CH2:15]2\"}",
"molecule": {
"id": "zrt30k5r2gdu2zm1kjewvx3q",
"inchikey": "VIKJMUYUUPEQNN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)c(N)c2c1OCC2"
},
"children": [
{
"id": "cmisbzwtf00iyzfddsgl129d4",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzwtf00ivzfddmfbfeqzh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzwtf00izzfddsswhet17",
"routeId": "cmisbzwtd00irzfddie8tsn1b",
"moleculeId": "glndkcoxil86idkku2ip8u56",
"parentId": "cmisbzwtf00ivzfddmfbfeqzh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "glndkcoxil86idkku2ip8u56",
"inchikey": "KRMUVKSAOVLXLF-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)cc(C(=O)O)c2c1CCO2"
},
"children": []
}
]
}
]
}
]
}
}