Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2
InChiKey
OHMYSVJORRMTHQ-UHFFFAOYSA-N
Route Content Hash
416ac12d6cd425ad10c41e3002f2873be1805ee5436af3822e1d8c2646810a31
Route Signature
00be9c9fd2bfbfe8bc72b1a7144b6d0aeda6cdeca0dd3dd8dc65d3043146bd7c
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vj019g5idd895qfjhb",
"signature": "00be9c9fd2bfbfe8bc72b1a7144b6d0aeda6cdeca0dd3dd8dc65d3043146bd7c",
"contentHash": "416ac12d6cd425ad10c41e3002f2873be1805ee5436af3822e1d8c2646810a31",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vj019f5idd4m154hpp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04898",
"moleculeId": "dev6ypnxqjp6vcbh8gktow0i",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dev6ypnxqjp6vcbh8gktow0i",
"inchikey": "OHMYSVJORRMTHQ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vj019h5iddanjyymgl",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "dev6ypnxqjp6vcbh8gktow0i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08669249B2;1257;1431789\",\"rsmi\":\"O=[CH:7][c:6]1[cH:5][c:4]([O:3][CH2:2][CH3:1])[c:29]2[c:28]([cH:27]1)[NH:35][C:33](=[O:34])[CH:31]([CH3:32])[O:30]2.[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13]([CH3:14])[cH:15][c:16]([C:17](=[O:18])[NH:19][CH:20]3[CH2:21][CH2:22]3)[cH:23][cH:24]2)[CH2:25][CH2:26]1>Cl.Cl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([CH3:14])[cH:15][c:16]([C:17](=[O:18])[NH:19][CH:20]4[CH2:21][CH2:22]4)[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][c:28]2[c:29]1[O:30][CH:31]([CH3:32])[C:33](=[O:34])[NH:35]2\"}",
"molecule": {
"id": "dev6ypnxqjp6vcbh8gktow0i",
"inchikey": "OHMYSVJORRMTHQ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3C)CC2)cc2c1OC(C)C(=O)N2"
},
"children": [
{
"id": "cmisc07vk019i5idd034ukg2i",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "sqirhcgqdxdqowjybhnnia8o",
"parentId": "cmisc07vj019h5iddanjyymgl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08669249B2;1247;1431784\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[cH:5][c:6]([CH:7]=[O:8])[cH:9][c:10]2[c:11]1[O:12][CH:13]([CH3:14])[C:15](=[O:16])[NH:17]2>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][c:6]([CH:7]=[O:8])[cH:9][c:10]2[c:11]1[O:12][CH:13]([CH3:14])[C:15](=[O:16])[NH:17]2\"}",
"molecule": {
"id": "sqirhcgqdxdqowjybhnnia8o",
"inchikey": "MYMBGDSQUPSQGQ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(C=O)cc2c1OC(C)C(=O)N2"
},
"children": [
{
"id": "cmisc07vk019k5iddgnfmeepd",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "wkhkvj7hqflqglooyb4r7tab",
"parentId": "cmisc07vk019i5idd034ukg2i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08669249B2;1145;1431764\",\"rsmi\":\"C[O:12][c:11]1[c:4]2[c:5]([cH:6][c:7]([CH:8]=[O:9])[cH:10]1)[NH:13][C:14](=[O:15])[CH:2]([CH3:1])[O:3]2>BrB(Br)Br.ClCCl>[CH3:1][CH:2]1[O:3][c:4]2[c:5]([cH:6][c:7]([CH:8]=[O:9])[cH:10][c:11]2[OH:12])[NH:13][C:14]1=[O:15]\"}",
"molecule": {
"id": "wkhkvj7hqflqglooyb4r7tab",
"inchikey": "JJZOCPUSOAULSQ-UHFFFAOYSA-N",
"smiles": "CC1Oc2c(O)cc(C=O)cc2NC1=O"
},
"children": [
{
"id": "cmisc07vk019n5iddbgq5iiui",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "v1uw5mzmjr7hpm4y011ao58l",
"parentId": "cmisc07vk019k5iddgnfmeepd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v1uw5mzmjr7hpm4y011ao58l",
"inchikey": "XRXQQZLSZXAOJL-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)cc2c1OC(C)C(=O)N2"
},
"children": []
}
]
},
{
"id": "cmisc07vk019l5idd2m1335kt",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc07vk019i5idd034ukg2i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
}
]
},
{
"id": "cmisc07vk019j5iddnf9ax2i8",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "w29bubxukurhgg0xqvy5h7x7",
"parentId": "cmisc07vj019h5iddanjyymgl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08669249B2;1001;1431733\",\"rsmi\":\"CC(C)(C)OC(=O)[N:7]1[CH2:6][CH2:5][N:4]([c:3]2[c:2]([CH3:1])[cH:19][c:12]([C:13](=[O:14])[NH:15][CH:16]3[CH2:17][CH2:18]3)[cH:11][cH:10]2)[CH2:9][CH2:8]1>C1COCCO1.CCOCC.Cl>[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][NH:7][CH2:8][CH2:9]2)[cH:10][cH:11][c:12]([C:13](=[O:14])[NH:15][CH:16]2[CH2:17][CH2:18]2)[cH:19]1\"}",
"molecule": {
"id": "w29bubxukurhgg0xqvy5h7x7",
"inchikey": "NVTNYKIXZDQJIY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)NC2CC2)ccc1N1CCNCC1"
},
"children": [
{
"id": "cmisc07vk019m5iddu7j7cv4n",
"routeId": "cmisc07vj019g5idd895qfjhb",
"moleculeId": "wf17s58qht3bu13c7pih6jhu",
"parentId": "cmisc07vk019j5iddnf9ax2i8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wf17s58qht3bu13c7pih6jhu",
"inchikey": "WEYWVBJVSWCGOM-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)NC2CC2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": []
}
]
}
]
}
}