Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1
InChiKey
PNKJBXJDULKQKM-UHFFFAOYSA-N
Route Content Hash
992d9fad9d13048c05d65bc0c6a133509036060e59ee0b32049e004ae41e4a29
Route Signature
aeec2a5709467e6f9f605d339afa9c4fba561bcad13732c0c69898d9edf1ab59
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": "cmisbzws500e7zfdd6s0xguls",
"signature": "aeec2a5709467e6f9f605d339afa9c4fba561bcad13732c0c69898d9edf1ab59",
"contentHash": "992d9fad9d13048c05d65bc0c6a133509036060e59ee0b32049e004ae41e4a29",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzws500e6zfdd9je106uj",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-05995",
"moleculeId": "gamf8sw2ykpm79gfrrh4fo7x",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gamf8sw2ykpm79gfrrh4fo7x",
"inchikey": "PNKJBXJDULKQKM-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzws500e8zfdduysfj73o",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "gamf8sw2ykpm79gfrrh4fo7x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130310374A1;0302;1450826\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:11]([NH:10][c:9]2[cH:8][n:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:24][cH:23]2)[c:22]2[c:16]([n:15][cH:14]1)[cH:17][cH:18][c:19]([Br:20])[cH:21]2>C1CCOC1.CO.[H][H].[Ni]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[n:7][cH:8][c:9]([NH:10][c:11]2[c:12]([NH2:13])[cH:14][n:15][c:16]3[cH:17][cH:18][c:19]([Br:20])[cH:21][c:22]23)[cH:23][cH:24]1\"}",
"molecule": {
"id": "gamf8sw2ykpm79gfrrh4fo7x",
"inchikey": "PNKJBXJDULKQKM-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1"
},
"children": [
{
"id": "cmisbzws600e9zfdd2l8gxh5o",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "wgac2pute7xtsz66ffth43hc",
"parentId": "cmisbzws500e8zfdduysfj73o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130310374A1;0301;1450825\",\"rsmi\":\"Cl[c:11]1[c:12]([N+:13](=[O:14])[O-:15])[cH:16][n:17][c:18]2[cH:19][cH:20][c:21]([Br:22])[cH:23][c:24]12.[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[n:7][cH:8][c:9]([NH2:10])[cH:25][cH:26]1>CC(=O)O.O>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[n:7][cH:8][c:9]([NH:10][c:11]2[c:12]([N+:13](=[O:14])[O-:15])[cH:16][n:17][c:18]3[cH:19][cH:20][c:21]([Br:22])[cH:23][c:24]23)[cH:25][cH:26]1\"}",
"molecule": {
"id": "wgac2pute7xtsz66ffth43hc",
"inchikey": "IPXWGSQUQJHDEL-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cn1"
},
"children": [
{
"id": "cmisbzws600eazfdd9qri80id",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "tppqjvvw7lbimeqyeg1xc2ll",
"parentId": "cmisbzws600e9zfdd2l8gxh5o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130310374A1;0298;1450824\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][n:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:12][cH:11]1>[Ni]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[n:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "tppqjvvw7lbimeqyeg1xc2ll",
"inchikey": "ONYGTHTZAUUIJI-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccc(N)cn1"
},
"children": [
{
"id": "cmisbzws600eczfddslns5xwb",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "j6niec8qj909v5wdtpitsdua",
"parentId": "cmisbzws600eazfdd9qri80id",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j6niec8qj909v5wdtpitsdua",
"inchikey": "WGTZNLRJXIIZEB-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccc([N+](=O)[O-])cn1"
},
"children": []
}
]
},
{
"id": "cmisbzws600ebzfddw84fbd8w",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "qp7zqucvfwo0wt1h89hthjmg",
"parentId": "cmisbzws600e9zfdd2l8gxh5o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130310374A1;0296;1450823\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:15][n:14][c:13]2[c:7]1[cH:8][c:9]([Br:10])[cH:11][cH:12]2>>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([Cl:6])[c:7]2[cH:8][c:9]([Br:10])[cH:11][cH:12][c:13]2[n:14][cH:15]1\"}",
"molecule": {
"id": "qp7zqucvfwo0wt1h89hthjmg",
"inchikey": "KHKPVEMMXJCWGP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl"
},
"children": [
{
"id": "cmisbzws600edzfddjltqe3ht",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzws600ebzfddw84fbd8w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisbzws700eezfddorqsg0eq",
"routeId": "cmisbzws500e7zfdd6s0xguls",
"moleculeId": "owl6westh3wqpalfq9soqc3j",
"parentId": "cmisbzws600ebzfddw84fbd8w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "owl6westh3wqpalfq9soqc3j",
"inchikey": "AMKJVYOALDEARM-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccc(Br)cc2c1O"
},
"children": []
}
]
}
]
}
]
}
}