Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChiKey
ZQXYJRUCSPIKLC-UHFFFAOYSA-N
Route Content Hash
d87484090eb6c260fde39d8b265de992d960caec47f82c736816fa5612fb23e9
Route Signature
1ce1db6aa49ffc85219e1be20858700258e6b90a5e7dfdad7f926ae38c6fee5d
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": "cmisc07q200ou5iddz3k4905d",
"signature": "1ce1db6aa49ffc85219e1be20858700258e6b90a5e7dfdad7f926ae38c6fee5d",
"contentHash": "d87484090eb6c260fde39d8b265de992d960caec47f82c736816fa5612fb23e9",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07q100ot5iddq9c6b2sn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04143",
"moleculeId": "vf7plog5z5xuwaocf458lk4a",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vf7plog5z5xuwaocf458lk4a",
"inchikey": "ZQXYJRUCSPIKLC-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07q200ov5idd1dfiur4h",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "vf7plog5z5xuwaocf458lk4a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221990A1;0293;1914816\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11](/[CH:12]=[CH:13]/[c:14]3[cH:15][c:16]([F:17])[cH:18][c:19](-[c:20]4[cH:21][cH:22][n:23][cH:24][cH:25]4)[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1>O=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([CH2:12][CH2:13][c:14]3[cH:15][c:16]([F:17])[cH:18][c:19](-[c:20]4[cH:21][cH:22][n:23][cH:24][cH:25]4)[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "vf7plog5z5xuwaocf458lk4a",
"inchikey": "ZQXYJRUCSPIKLC-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1"
},
"children": [
{
"id": "cmisc07q200ow5iddr9kkfhs0",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "qjarxy6y59s974r3bajke0ux",
"parentId": "cmisc07q200ov5idd1dfiur4h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221990A1;0255;1914784\",\"rsmi\":\"Br[c:14]1[cH:15][c:16]([F:17])[cH:18][c:19](-[c:20]2[cH:21][cH:22][n:23][cH:24][cH:25]2)[cH:26]1.[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([CH:12]=[CH2:13])[cH:27][cH:28]2)[CH2:29][CH2:30]1>C1CCOC1.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11](/[CH:12]=[CH:13]/[c:14]3[cH:15][c:16]([F:17])[cH:18][c:19](-[c:20]4[cH:21][cH:22][n:23][cH:24][cH:25]4)[cH:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "qjarxy6y59s974r3bajke0ux",
"inchikey": "BYVNLFVVHPQJKJ-NSCUHMNNSA-N",
"smiles": "CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1"
},
"children": [
{
"id": "cmisc07q200ox5iddpbszkglf",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "phvdugqm44vcl3pab7qg5vkx",
"parentId": "cmisc07q200ow5iddr9kkfhs0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221990A1;0217;1914758\",\"rsmi\":\"Br[c:6]1[cH:5][cH:4][c:3]([CH:2]=[CH2:1])[cH:17][cH:16]1.[NH:7]1[CH2:8][CH2:9][N:10]([C:11]([CH3:12])=[O:13])[CH2:14][CH2:15]1>CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.Cc1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH2:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([C:11]([CH3:12])=[O:13])[CH2:14][CH2:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "phvdugqm44vcl3pab7qg5vkx",
"inchikey": "UMRXOMYLAJTUKU-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(N2CCN(C(C)=O)CC2)cc1"
},
"children": [
{
"id": "cmisc07q300oz5idd9bfspvvl",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "pp85pt4yx6qgs3dxuwi47e5z",
"parentId": "cmisc07q200ox5iddpbszkglf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pp85pt4yx6qgs3dxuwi47e5z",
"inchikey": "WGGLDBIZIQMEGH-UHFFFAOYSA-N",
"smiles": "C=Cc1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisc07q300p05idd69vwivr2",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "r3psc1vvd2ye3lqbw53octms",
"parentId": "cmisc07q200ox5iddpbszkglf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3psc1vvd2ye3lqbw53octms",
"inchikey": "PKDPUENCROCRCH-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisc07q300oy5idddq6y086c",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "urr6b7mjz6x63hwmyvaldt6k",
"parentId": "cmisc07q200ow5iddr9kkfhs0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160221990A1;0254;1914783\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([F:1])[cH:14][c:12]([Br:13])[cH:11]1.CC1(C)OB([c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)OC1(C)C>O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[F:1][c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[cH:11][c:12]([Br:13])[cH:14]1\"}",
"molecule": {
"id": "urr6b7mjz6x63hwmyvaldt6k",
"inchikey": "JCIZUPAICVNLCJ-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)cc(-c2ccncc2)c1"
},
"children": [
{
"id": "cmisc07q300p15iddz8tjdjkt",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "ce42d1t1gefh3kf7ohaokxts",
"parentId": "cmisc07q300oy5idddq6y086c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ce42d1t1gefh3kf7ohaokxts",
"inchikey": "NLTIETZTDSJANS-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccncc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07q300p25iddqtv9iizu",
"routeId": "cmisc07q200ou5iddz3k4905d",
"moleculeId": "h1sgre3p2hqsfld7zl1py41l",
"parentId": "cmisc07q300oy5idddq6y086c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1sgre3p2hqsfld7zl1py41l",
"inchikey": "ASWYHZXKFSLNLN-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)cc(Br)c1"
},
"children": []
}
]
}
]
}
]
}
}