Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](O)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChiKey
VEUHPEZTJJGNJK-AWEZNQCLSA-N
Route Content Hash
9eab1d09192d9cca8aa910b77dc69cc6960d956176047a282ab1f70d9396bf63
Route Signature
da19f87dc40bf63a13216ae92474064266084746db4394c6382bd2bfe3535628
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dat02l1a8dd0yj69drw",
"signature": "2b476f7c67484848767680c041d1bcc412cc8bb3efcdb1bdc15a003e1a265abc",
"contentHash": "f5e3fd6556c43f86b7b74417c9115502958d1794df77af4e9eb6dc429e044ba5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0das02kya8ddqks6ui9o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00262",
"moleculeId": "q3bdl6vsp9kx66h0wqr0t7i9",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q3bdl6vsp9kx66h0wqr0t7i9",
"inchikey": "VEUHPEZTJJGNJK-AWEZNQCLSA-N",
"smiles": "C[C@H](O)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisc0dat02l2a8dd5ax90crk",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "q3bdl6vsp9kx66h0wqr0t7i9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068523A1;1346;1850613\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][c:10](-[c:11]2[c:12](-[c:13]3[cH:14][cH:15][cH:16][c:17]([NH:18][S:19](=[O:20])(=[O:21])[c:22]4[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]4[F:29])[c:30]3[F:31])[n:32][c:33]([C:34]([CH3:35])([CH3:36])[CH3:37])[s:38]2)[n:39]1.[CH3:1][C@H:2]([OH:3])[CH2:4][NH2:5]>>[CH3:1][C@H:2]([OH:3])[CH2:4][NH:5][c:6]1[n:7][cH:8][cH:9][c:10](-[c:11]2[c:12](-[c:13]3[cH:14][cH:15][cH:16][c:17]([NH:18][S:19](=[O:20])(=[O:21])[c:22]4[c:23]([F:24])[cH:25][cH:26][cH:27][c:28]4[F:29])[c:30]3[F:31])[n:32][c:33]([C:34]([CH3:35])([CH3:36])[CH3:37])[s:38]2)[n:39]1\"}",
"molecule": {
"id": "q3bdl6vsp9kx66h0wqr0t7i9",
"inchikey": "VEUHPEZTJJGNJK-AWEZNQCLSA-N",
"smiles": "C[C@H](O)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1"
},
"children": [
{
"id": "cmisc0dat02l3a8ddw7ogtu38",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "vj5w8dihq1ck6b9mjh8lj4sz",
"parentId": "cmisc0dat02l2a8dd5ax90crk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068523A1;0666;1850321\",\"rsmi\":\"O=[C:7]([c:8]1[cH:9][cH:10][cH:11][c:12]([NH:13][S:14](=[O:15])(=[O:16])[c:17]2[c:18]([F:19])[cH:20][cH:21][cH:22][c:23]2[F:24])[c:25]1[F:26])[CH2:27][c:28]1[n:29][c:30]([Cl:31])[n:32][cH:33][cH:34]1.[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]([NH2:6])=[S:35]>CC(=O)N(C)C.O.O=C1CCC(=O)N1Br>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][c:12]([NH:13][S:14](=[O:15])(=[O:16])[c:17]3[c:18]([F:19])[cH:20][cH:21][cH:22][c:23]3[F:24])[c:25]2[F:26])[c:27](-[c:28]2[n:29][c:30]([Cl:31])[n:32][cH:33][cH:34]2)[s:35]1\"}",
"molecule": {
"id": "vj5w8dihq1ck6b9mjh8lj4sz",
"inchikey": "IOJHPWJJWDACRN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1"
},
"children": [
{
"id": "cmisc0dat02l5a8ddgrbn4ob9",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "ixq83u063zdzoglw8tvu3u2d",
"parentId": "cmisc0dat02l3a8ddw7ogtu38",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ixq83u063zdzoglw8tvu3u2d",
"inchikey": "FJZJUSOFGBXHCV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(N)=S"
},
"children": []
},
{
"id": "cmisc0dat02l6a8ddy0wd8g9a",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "kgr7k6yq57tf7aufgjfdx7b2",
"parentId": "cmisc0dat02l3a8ddw7ogtu38",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068523A1;0654;1850315\",\"rsmi\":\"CO[C:2](=[O:1])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH:16][S:17](=[O:18])(=[O:19])[c:20]2[c:21]([F:22])[cH:23][cH:24][cH:25][c:26]2[F:27])[c:28]1[F:29].[CH3:3][c:4]1[n:5][c:6]([Cl:7])[n:8][cH:9][cH:10]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.Cl.[Li+]>[O:1]=[C:2]([CH2:3][c:4]1[n:5][c:6]([Cl:7])[n:8][cH:9][cH:10]1)[c:11]1[cH:12][cH:13][cH:14][c:15]([NH:16][S:17](=[O:18])(=[O:19])[c:20]2[c:21]([F:22])[cH:23][cH:24][cH:25][c:26]2[F:27])[c:28]1[F:29]\"}",
"molecule": {
"id": "kgr7k6yq57tf7aufgjfdx7b2",
"inchikey": "JENXIOQPSJSXEN-UHFFFAOYSA-N",
"smiles": "O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F"
},
"children": [
{
"id": "cmisc0dat02l7a8ddmnoxz0k5",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "emu5jvi63i3pjs8z228vadsz",
"parentId": "cmisc0dat02l6a8ddy0wd8g9a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "emu5jvi63i3pjs8z228vadsz",
"inchikey": "COSCWKICERLCEK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F"
},
"children": []
},
{
"id": "cmisc0dau02l8a8ddubvhut4x",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "b9cj7cxoyhyca4qm468h53hf",
"parentId": "cmisc0dat02l6a8ddy0wd8g9a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b9cj7cxoyhyca4qm468h53hf",
"inchikey": "BHAKRVSCGILCEW-UHFFFAOYSA-N",
"smiles": "Cc1ccnc(Cl)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0dat02l4a8ddv6oxc2f0",
"routeId": "cmisc0dat02l1a8dd0yj69drw",
"moleculeId": "qvizjcdycu7ivc15y8omp1ru",
"parentId": "cmisc0dat02l2a8dd5ax90crk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qvizjcdycu7ivc15y8omp1ru",
"inchikey": "HXKKHQJGJAFBHI-VKHMYHEASA-N",
"smiles": "C[C@H](O)CN"
},
"children": []
}
]
}
}