Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S1(=O)Nc2c(cc(Cl)c3cccnc23)-c2cc(C(F)(F)F)ccc21
InChiKey
HWSOJVHQCZCOIG-UHFFFAOYSA-N
Route Content Hash
8b1dae4fa1e87961ca66daa3cc5a95e12036f77d886c007d4f967b226f4b9e23
Route Signature
0d0642c58aa08f0dac58e37ea0b64cf5ce8a4320df3c727764c88ad63b28f174
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00dc02qa19dden9bwb3v",
"signature": "0d0642c58aa08f0dac58e37ea0b64cf5ce8a4320df3c727764c88ad63b28f174",
"contentHash": "8b1dae4fa1e87961ca66daa3cc5a95e12036f77d886c007d4f967b226f4b9e23",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00dc02q919ddqfwqt8b4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03181",
"moleculeId": "evphf4sqplztxobcijqkiseo",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "evphf4sqplztxobcijqkiseo",
"inchikey": "HWSOJVHQCZCOIG-UHFFFAOYSA-N",
"smiles": "O=S1(=O)Nc2c(cc(Cl)c3cccnc23)-c2cc(C(F)(F)F)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00dd02qb19ddtvgltivq",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "evphf4sqplztxobcijqkiseo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1882;1260018\",\"rsmi\":\"N[c:16]1[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][c:25]1[S:2](=[O:1])(=[O:3])[NH:4][c:5]1[c:6]2[n:7][cH:8][cH:9][cH:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15]1>CC(=O)O.CC(C)(C)ON=O>[O:1]=[S:2]1(=[O:3])[NH:4][c:5]2[c:6]3[n:7][cH:8][cH:9][cH:10][c:11]3[c:12]([Cl:13])[cH:14][c:15]2-[c:16]2[cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][c:25]21\"}",
"molecule": {
"id": "evphf4sqplztxobcijqkiseo",
"inchikey": "HWSOJVHQCZCOIG-UHFFFAOYSA-N",
"smiles": "O=S1(=O)Nc2c(cc(Cl)c3cccnc23)-c2cc(C(F)(F)F)ccc21"
},
"children": [
{
"id": "cmisc00dd02qc19ddzyybt797",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "f04pehv0mkbjns6et7qxc5nx",
"parentId": "cmisc00dd02qb19ddtvgltivq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1643;1259964\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([S:4](=[O:5])(=[O:6])[NH:7][c:8]2[c:9]3[n:10][cH:11][cH:12][cH:13][c:14]3[c:15]([Cl:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1>CCO.Cl[Sn]Cl>[NH2:1][c:2]1[c:3]([S:4](=[O:5])(=[O:6])[NH:7][c:8]2[c:9]3[n:10][cH:11][cH:12][cH:13][c:14]3[c:15]([Cl:16])[cH:17][cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1\"}",
"molecule": {
"id": "f04pehv0mkbjns6et7qxc5nx",
"inchikey": "CHZVMDUFCDDMCD-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(Cl)c2cccnc12"
},
"children": [
{
"id": "cmisc00dd02qd19dded8q4zum",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "c77819pup9hx9y69k1b9x7hx",
"parentId": "cmisc00dd02qc19ddzyybt797",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;1420;1259894\",\"rsmi\":\"Cl[S:6]([c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:28][c:23]([C:24]([F:25])([F:26])[F:27])[cH:22][cH:21]1)(=[O:7])=[O:8].[NH2:9][c:10]1[c:11]2[n:12][cH:13][cH:14][cH:15][c:16]2[c:17]([Cl:18])[cH:19][cH:20]1>>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([S:6](=[O:7])(=[O:8])[NH:9][c:10]2[c:11]3[n:12][cH:13][cH:14][cH:15][c:16]3[c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28]1\"}",
"molecule": {
"id": "c77819pup9hx9y69k1b9x7hx",
"inchikey": "ASAQMPKNOITXMY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(Cl)c2cccnc12"
},
"children": [
{
"id": "cmisc00dd02qe19ddrfms7q1a",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "vsw5qrjglt1vpscx6huo3bl9",
"parentId": "cmisc00dd02qd19dded8q4zum",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;0831;1259764\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]2[n:4][cH:5][cH:6][cH:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12]1>C1CCOC1.CO.NN.O.[Ni]>[NH2:1][c:2]1[c:3]2[n:4][cH:5][cH:6][cH:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "vsw5qrjglt1vpscx6huo3bl9",
"inchikey": "TVSJIVLFKNZFBJ-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)c2cccnc12"
},
"children": [
{
"id": "cmisc00dd02qg19ddpn7j0lua",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "zjmm8nfhihqodz41hdpinltl",
"parentId": "cmisc00dd02qe19ddrfms7q1a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214803A1;0822;1259761\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]2[n:6][cH:7][cH:8][cH:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14]1>CCCCC.ClCCl.O=S(=O)(O)O.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]2[n:6][cH:7][cH:8][cH:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "zjmm8nfhihqodz41hdpinltl",
"inchikey": "DHRPLGHWWKFRKY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)c2cccnc12"
},
"children": [
{
"id": "cmisc00dd02qh19dd4zlvp1u3",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "cls7we5h5y43m5vcc3icfj2a",
"parentId": "cmisc00dd02qg19ddpn7j0lua",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cls7we5h5y43m5vcc3icfj2a",
"inchikey": "HJSRGOVAIOPERP-UHFFFAOYSA-N",
"smiles": "Clc1cccc2ncccc12"
},
"children": []
},
{
"id": "cmisc00dd02qi19ddz1bdz0l3",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00dd02qg19ddpn7j0lua",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00dd02qf19ddnkqxcdr4",
"routeId": "cmisc00dc02qa19dden9bwb3v",
"moleculeId": "uhidbq6zeb6znt96tfy4odgi",
"parentId": "cmisc00dd02qd19dded8q4zum",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uhidbq6zeb6znt96tfy4odgi",
"inchikey": "KXEMVGQZZLRLBE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl"
},
"children": []
}
]
}
]
}
]
}
}