Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(N)c(C(F)(F)C(F)(F)C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChiKey
YPFWPULCFVMIIJ-UHFFFAOYSA-N
Route Content Hash
c1f0e7d2554e6366322362d2dca7704f4ab8256a81351a70035d3704549be5a7
Route Signature
982a9824fc6ad2e4797a3426db33967d922a21653b809d35a130c29968bc6493
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwpa004ozfdd48w630od",
"signature": "982a9824fc6ad2e4797a3426db33967d922a21653b809d35a130c29968bc6493",
"contentHash": "c1f0e7d2554e6366322362d2dca7704f4ab8256a81351a70035d3704549be5a7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwpa004nzfdd87hq6z2g",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-08568",
"moleculeId": "hgfmb0830aj8y43trnh077sx",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hgfmb0830aj8y43trnh077sx",
"inchikey": "YPFWPULCFVMIIJ-UHFFFAOYSA-N",
"smiles": "Cc1c(N)c(C(F)(F)C(F)(F)C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwpb004pzfddp4730e3w",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "hgfmb0830aj8y43trnh077sx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261987A1;0448;622857\",\"rsmi\":\"Cl[CH2:18][C:19](=[O:20])[N:21]1[CH2:22][CH2:23][N:24]([c:25]2[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]2)[CH2:32][CH2:33]1.[CH3:1][c:2]1[c:3]([NH2:4])[c:5]([C:6]([F:7])([F:8])[C:9]([F:10])([F:11])[C:12]([F:13])([F:14])[F:15])[n:16][nH:17]1>CCCCCC.CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5]([C:6]([F:7])([F:8])[C:9]([F:10])([F:11])[C:12]([F:13])([F:14])[F:15])[n:16][n:17]1[CH2:18][C:19](=[O:20])[N:21]1[CH2:22][CH2:23][N:24]([c:25]2[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "hgfmb0830aj8y43trnh077sx",
"inchikey": "YPFWPULCFVMIIJ-UHFFFAOYSA-N",
"smiles": "Cc1c(N)c(C(F)(F)C(F)(F)C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisbzwpb004qzfddvdujiaos",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "ht9ma46m4u4rjqn8v7khb5g0",
"parentId": "cmisbzwpb004pzfddp4730e3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261987A1;0260;622780\",\"rsmi\":\"O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[nH:17][n:16][c:5]1[C:6]([F:7])([F:8])[C:9]([F:10])([F:11])[C:12]([F:13])([F:14])[F:15]>CC(=O)O.[Zn]>[CH3:1][c:2]1[c:3]([NH2:4])[c:5]([C:6]([F:7])([F:8])[C:9]([F:10])([F:11])[C:12]([F:13])([F:14])[F:15])[n:16][nH:17]1\"}",
"molecule": {
"id": "ht9ma46m4u4rjqn8v7khb5g0",
"inchikey": "LHOGNAPXWHWPQT-UHFFFAOYSA-N",
"smiles": "Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1N"
},
"children": [
{
"id": "cmisbzwpb004szfddpjwvrmyk",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "snp76xpdz7tv3lxd3fefr5a3",
"parentId": "cmisbzwpb004qzfddvdujiaos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "snp76xpdz7tv3lxd3fefr5a3",
"inchikey": "UOFISFKBSXJEHZ-UHFFFAOYSA-N",
"smiles": "Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1[N+](=O)[O-]"
},
"children": []
}
]
},
{
"id": "cmisbzwpb004rzfddpyzf8g28",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "ofpqyjjdg3yy7ffw9dbymztb",
"parentId": "cmisbzwpb004pzfddp4730e3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261987A1;0386;622830\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1>CCN(CC)CC.ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "ofpqyjjdg3yy7ffw9dbymztb",
"inchikey": "KOSFWARHNRKNOW-UHFFFAOYSA-N",
"smiles": "O=C(CCl)N1CCN(c2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisbzwpb004tzfddtt38og0z",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "v9tdcsr7wnr4v8eowwijr12z",
"parentId": "cmisbzwpb004rzfddpyzf8g28",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v9tdcsr7wnr4v8eowwijr12z",
"inchikey": "AVJKDKWRVSSJPK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)cc1"
},
"children": []
},
{
"id": "cmisbzwpc004uzfddb84q411l",
"routeId": "cmisbzwpa004ozfdd48w630od",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisbzwpb004rzfddpyzf8g28",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
]
}
}