Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(C)(C)C)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChiKey
DHBRGNPGACJVTR-UHFFFAOYSA-N
Route Content Hash
06999f3b24bce500f1d23eb4ba768633ce98fe381d87f9fe88becd17446eb601
Route Signature
0710612e8fdfca297dc5dea1c1464eb60311b55b8c706f5e1939c4da06949393
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": "cmisc07le00945idd7j69n8g3",
"signature": "0710612e8fdfca297dc5dea1c1464eb60311b55b8c706f5e1939c4da06949393",
"contentHash": "06999f3b24bce500f1d23eb4ba768633ce98fe381d87f9fe88becd17446eb601",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07le00935iddm1xioffm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03477",
"moleculeId": "bdktqktft6ruaz86c5zyoef1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bdktqktft6ruaz86c5zyoef1",
"inchikey": "DHBRGNPGACJVTR-UHFFFAOYSA-N",
"smiles": "COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(C)(C)C)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lf00955iddvuzdxp1x",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "bdktqktft6ruaz86c5zyoef1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225524A1;0744;1414982\",\"rsmi\":\"Cl[c:19]1[c:10]2[cH:9][cH:8][c:7](-[c:6]3[cH:5][n:4][c:3]([O:2][CH3:1])[n:43][c:40]3[O:41][CH3:42])[cH:12][c:11]2[n:13][cH:14][c:15]1[C:16]([NH2:17])=[O:18].[NH2:20][c:21]1[cH:22][c:23](-[c:24]2[cH:25][cH:26][c:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]2)[cH:34][c:35]([C:36](=[O:37])[OH:38])[cH:39]1>CC(=O)O>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[c:11]([cH:12]2)[n:13][cH:14][c:15]([C:16]([NH2:17])=[O:18])[c:19]3[NH:20][c:21]2[cH:22][c:23](-[c:24]3[cH:25][cH:26][c:27]([C:28]([CH3:29])([CH3:30])[CH3:31])[cH:32][cH:33]3)[cH:34][c:35]([C:36](=[O:37])[OH:38])[cH:39]2)[c:40]([O:41][CH3:42])[n:43]1\"}",
"molecule": {
"id": "bdktqktft6ruaz86c5zyoef1",
"inchikey": "DHBRGNPGACJVTR-UHFFFAOYSA-N",
"smiles": "COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(C)(C)C)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1"
},
"children": [
{
"id": "cmisc07lf00965iddbbjtykp0",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "u2u0nhwk40zn8ve5q50fkjcl",
"parentId": "cmisc07lf00955iddvuzdxp1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225524A1;0743;1414981\",\"rsmi\":\"Br[c:9]1[cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15][c:16]([NH2:17])[cH:18]1.OB(O)[c:8]1[cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:20][cH:19]1>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15][c:16]([NH2:17])[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "u2u0nhwk40zn8ve5q50fkjcl",
"inchikey": "XFUXGIWQASGEFW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(-c2cc(N)cc(C(=O)O)c2)cc1"
},
"children": [
{
"id": "cmisc07lf00985idd10lde058",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "gextlpiawzq9ou4mnakd4r7x",
"parentId": "cmisc07lf00965iddbbjtykp0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gextlpiawzq9ou4mnakd4r7x",
"inchikey": "MNJYZNVROSZZQC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(B(O)O)cc1"
},
"children": []
},
{
"id": "cmisc07lf00995iddfmsi5hr8",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "eoizufi6urrifzrpuk79rx8s",
"parentId": "cmisc07lf00965iddbbjtykp0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eoizufi6urrifzrpuk79rx8s",
"inchikey": "RQSXRGSPGHZKFT-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)cc(C(=O)O)c1"
},
"children": []
}
]
},
{
"id": "cmisc07lf00975iddj859ns3d",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "h7k0h4861fbgavb0931lrs3e",
"parentId": "cmisc07lf00955iddvuzdxp1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130225524A1;0530;1414870\",\"rsmi\":\"Br[c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:12]1)[n:13][cH:14][c:15]([C:16]([NH2:17])=[O:18])[c:19]2[Cl:20].OB(O)[c:6]1[cH:5][n:4][c:3]([O:2][CH3:1])[n:24][c:21]1[O:22][CH3:23]>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[c:11]([cH:12]2)[n:13][cH:14][c:15]([C:16]([NH2:17])=[O:18])[c:19]3[Cl:20])[c:21]([O:22][CH3:23])[n:24]1\"}",
"molecule": {
"id": "h7k0h4861fbgavb0931lrs3e",
"inchikey": "PEJHPVPCCGLEBR-UHFFFAOYSA-N",
"smiles": "COc1ncc(-c2ccc3c(Cl)c(C(N)=O)cnc3c2)c(OC)n1"
},
"children": [
{
"id": "cmisc07lf009a5iddjzplqn1d",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "gz91trhke9zf3d8zyb5cx2az",
"parentId": "cmisc07lf00975iddj859ns3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gz91trhke9zf3d8zyb5cx2az",
"inchikey": "LKGKUACPLXCVOF-UHFFFAOYSA-N",
"smiles": "COc1ncc(B(O)O)c(OC)n1"
},
"children": []
},
{
"id": "cmisc07lg009b5iddcdspeazx",
"routeId": "cmisc07le00945idd7j69n8g3",
"moleculeId": "kry0d6xt8gixwoz8nf012ggj",
"parentId": "cmisc07lf00975iddj859ns3d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kry0d6xt8gixwoz8nf012ggj",
"inchikey": "JAIXPTUDLQQHNO-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cnc2cc(Br)ccc2c1Cl"
},
"children": []
}
]
}
]
}
}