Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChiKey
PTDOXMXTPPYQGO-UHFFFAOYSA-N
Route Content Hash
bdb5e2d642af58a3a0a530c2b81cb4eb06a40ef2091b7e7dbbfb2d2e4c8e9c3d
Route Signature
18821ef1caea92872876e1bcd6e7ed84ea263bb625746befe01601f186b8099d
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007d021z19ddgwc3ix27",
"signature": "18821ef1caea92872876e1bcd6e7ed84ea263bb625746befe01601f186b8099d",
"contentHash": "bdb5e2d642af58a3a0a530c2b81cb4eb06a40ef2091b7e7dbbfb2d2e4c8e9c3d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0t019sa8ddor023gwt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05456",
"moleculeId": "j5kzrg91wofp4n967a28gob5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j5kzrg91wofp4n967a28gob5",
"inchikey": "PTDOXMXTPPYQGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007d022019dd3w0kfmy4",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "j5kzrg91wofp4n967a28gob5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110092505A1;0272;1041110\",\"rsmi\":\"Cl[c:26]1[cH:25][c:24](-[c:23]2[c:15](-[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]3)[cH:14][cH:13][c:12]([N:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:39][CH2:38]3)[n:37]2)[cH:36][cH:35][n:34]1.[NH2:27][CH:28]1[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]1>C1COCCO1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)O.[Na+].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15](-[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]3)[c:23](-[c:24]3[cH:25][c:26]([NH:27][CH:28]4[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]4)[n:34][cH:35][cH:36]3)[n:37]2)[CH2:38][CH2:39]1\"}",
"molecule": {
"id": "j5kzrg91wofp4n967a28gob5",
"inchikey": "PTDOXMXTPPYQGO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)n2)CC1"
},
"children": [
{
"id": "cmisc007d022119ddcnt9x69x",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "uqv5gpqh4spn48bf7vpwb1ly",
"parentId": "cmisc007d022019dd3w0kfmy4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110092505A1;0270;1041109\",\"rsmi\":\"Br[c:15]1[cH:14][cH:13][c:12]([N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:33][CH2:32]2)[n:31][c:23]1-[c:24]1[cH:25][c:26]([Cl:27])[n:28][cH:29][cH:30]1.OB(O)[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1>COCCOC.ClCCl.Cl[Pd]Cl.O=C(O)O.[Fe+2].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15](-[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]3)[c:23](-[c:24]3[cH:25][c:26]([Cl:27])[n:28][cH:29][cH:30]3)[n:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "uqv5gpqh4spn48bf7vpwb1ly",
"inchikey": "RGWHDTLSHONZTB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)c(-c3ccnc(Cl)c3)n2)CC1"
},
"children": [
{
"id": "cmisc007e022319dd3cx2nur8",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "hga93cuceuflufx4p3lfp5fs",
"parentId": "cmisc007d022119ddcnt9x69x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110092505A1;0268;1041108\",\"rsmi\":\"Br[Br:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][cH:15][c:17](-[c:18]3[cH:19][c:20]([Cl:21])[n:22][cH:23][cH:24]3)[n:25]2)[CH2:26][CH2:27]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]([Br:16])[c:17](-[c:18]3[cH:19][c:20]([Cl:21])[n:22][cH:23][cH:24]3)[n:25]2)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "hga93cuceuflufx4p3lfp5fs",
"inchikey": "HGJVBNFQLXKOKR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(Br)c(-c3ccnc(Cl)c3)n2)CC1"
},
"children": [
{
"id": "cmisc007e022519ddvcpt2uhz",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc007e022319dd3cx2nur8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc007e022619ddi3o8ye3k",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "o8jwaammkanznj8jkkehzc3u",
"parentId": "cmisc007e022319dd3cx2nur8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110092505A1;0239;1041105\",\"rsmi\":\"Br[c:16]1[cH:15][cH:14][cH:13][c:12]([N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:26][CH2:25]2)[n:24]1.OB(O)[c:17]1[cH:18][c:19]([Cl:20])[n:21][cH:22][cH:23]1>CC#N.O=C(O)O.[Na+].[Na+].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])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][cH:15][c:16](-[c:17]3[cH:18][c:19]([Cl:20])[n:21][cH:22][cH:23]3)[n:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "o8jwaammkanznj8jkkehzc3u",
"inchikey": "HGJDFTUCFNNCNC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccnc(Cl)c3)n2)CC1"
},
"children": [
{
"id": "cmisc007e022719ddj41ormyp",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "d9ctvqod9y3j2taiodp1ilom",
"parentId": "cmisc007e022619ddi3o8ye3k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d9ctvqod9y3j2taiodp1ilom",
"inchikey": "CQSAPHUUCUUHNS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1"
},
"children": []
},
{
"id": "cmisc007e022819ddhr7otrd6",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "xn2601co01ri6936zgtrzn5x",
"parentId": "cmisc007e022619ddi3o8ye3k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xn2601co01ri6936zgtrzn5x",
"inchikey": "WJYRVVDXJMJLTN-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccnc(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc007e022419ddjk02tgll",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "nzvrkri3jr4co61dzdsds2jd",
"parentId": "cmisc007d022119ddcnt9x69x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzvrkri3jr4co61dzdsds2jd",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"children": []
}
]
},
{
"id": "cmisc007e022219dd84gix1hr",
"routeId": "cmisc007d021z19ddgwc3ix27",
"moleculeId": "umtp6h6979mn2qbrbxbvmvik",
"parentId": "cmisc007d022019dd3w0kfmy4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umtp6h6979mn2qbrbxbvmvik",
"inchikey": "PAFZNILMFXTMIY-UHFFFAOYSA-N",
"smiles": "NC1CCCCC1"
},
"children": []
}
]
}
}