Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1
InChiKey
CAVPBDQBOWQSHI-UHFFFAOYSA-N
Route Content Hash
57c93ae7c882cdcfc9c34b427cddc370431e2d7969364d169cb33a42105c3218
Route Signature
8ba1a20b7979fb6fb1103c8cfb6ce20a8dc446e7f686935a6ee308893f311d96
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": "cmisbzwq3007ezfdde8z3kk6r",
"signature": "8ba1a20b7979fb6fb1103c8cfb6ce20a8dc446e7f686935a6ee308893f311d96",
"contentHash": "57c93ae7c882cdcfc9c34b427cddc370431e2d7969364d169cb33a42105c3218",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwq3007dzfddrlztnwqy",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-07500",
"moleculeId": "p7xih8peiedj5yz13mg0w816",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p7xih8peiedj5yz13mg0w816",
"inchikey": "CAVPBDQBOWQSHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwq4007fzfddz9zjy10k",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "p7xih8peiedj5yz13mg0w816",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08501746B2;0366;1349326\",\"rsmi\":\"Br[c:15]1[s:14][c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:2]([CH3:1])[n:31]1.[nH:16]1[cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28][c:29]1=[O:30]>>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15](-[n:16]2[cH:17][c:18]([O:19][CH2:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28][c:29]2=[O:30])[n:31]1\"}",
"molecule": {
"id": "p7xih8peiedj5yz13mg0w816",
"inchikey": "CAVPBDQBOWQSHI-UHFFFAOYSA-N",
"smiles": "Cc1nc(-n2cc(OCc3ccccc3)ccc2=O)sc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzwq4007gzfddgzj6b7fj",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "t61xqlxoyv6onpb70mqflz3e",
"parentId": "cmisbzwq4007fzfddz9zjy10k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08501746B2;0277;1349273\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([CH3:1])[n:17][c:15]([Br:16])[s:14]1)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>C1CCOC1.CCN(C(C)C)C(C)C.CCN=C=N.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14][c:15]([Br:16])[n:17]1\"}",
"molecule": {
"id": "t61xqlxoyv6onpb70mqflz3e",
"inchikey": "IQTQSDXJUJUFNT-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)NCc1ccccc1"
},
"children": [
{
"id": "cmisbzwq5007izfddte5biwky",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "py1gf9wtgjc9k8kbenmioqkz",
"parentId": "cmisbzwq4007gzfddgzj6b7fj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "py1gf9wtgjc9k8kbenmioqkz",
"inchikey": "HMSQZHBSTZZNGI-UHFFFAOYSA-N",
"smiles": "Cc1nc(Br)sc1C(=O)O"
},
"children": []
},
{
"id": "cmisbzwq5007jzfddy6stole0",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisbzwq4007gzfddgzj6b7fj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzwq4007hzfddbi5c22n0",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "rq21e5nnt34y3vgk5skfbkwz",
"parentId": "cmisbzwq4007fzfddz9zjy10k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08501746B2;0279;1349275\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:14][nH:15]1>CO.[K+].O>[O:1]=[c:2]1[cH:3][cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][nH:15]1\"}",
"molecule": {
"id": "rq21e5nnt34y3vgk5skfbkwz",
"inchikey": "QCBADFLUBNKHNW-UHFFFAOYSA-N",
"smiles": "O=c1ccc(OCc2ccccc2)c[nH]1"
},
"children": [
{
"id": "cmisbzwq5007kzfddl3p16ab6",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzwq4007hzfddbi5c22n0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzwq5007lzfdd37825pfs",
"routeId": "cmisbzwq3007ezfdde8z3kk6r",
"moleculeId": "am8olr9qvfjn3ts5j8apds2e",
"parentId": "cmisbzwq4007hzfddbi5c22n0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "am8olr9qvfjn3ts5j8apds2e",
"inchikey": "CHGPEDOMXOLANF-UHFFFAOYSA-N",
"smiles": "Oc1ccc(O)nc1"
},
"children": []
}
]
}
]
}
}