Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(C5CCOCC5)C4=O)nc3)ccn2)cn1
InChiKey
GBBAOXPAINQYPS-UHFFFAOYSA-N
Route Content Hash
28999ce2e1417c9d5097ba16cf4bd3f8a861e749b0942311ca8fa91a5258ce89
Route Signature
2c9e60580cdef72e4ee8b414c2e5febf270e469cadc0e9e8050fa13cb762ca14
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07y701js5idddvfyd9p8",
"signature": "2c9e60580cdef72e4ee8b414c2e5febf270e469cadc0e9e8050fa13cb762ca14",
"contentHash": "28999ce2e1417c9d5097ba16cf4bd3f8a861e749b0942311ca8fa91a5258ce89",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07y701jr5idd6hpdm0jh",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00691",
"moleculeId": "fvhzb1alh7ee97goaklru014",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
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"inchikey": "GBBAOXPAINQYPS-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(C5CCOCC5)C4=O)nc3)ccn2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "fvhzb1alh7ee97goaklru014",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140315917A1;0382;1602010\",\"rsmi\":\"Cl[C:16](=[O:17])[N:18]1[CH2:19][CH2:20][N:21]([CH:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[C:28]1=[O:29].[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[n:6][cH:7][cH:8][c:9]([O:10][c:11]3[cH:12][n:13][c:14]([NH2:15])[cH:30][cH:31]3)[cH:32]2)[cH:33][n:34]1>ClCCl.O.c1ccncc1>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[n:6][cH:7][cH:8][c:9]([O:10][c:11]3[cH:12][n:13][c:14]([NH:15][C:16](=[O:17])[N:18]4[CH2:19][CH2:20][N:21]([CH:22]5[CH2:23][CH2:24][O:25][CH2:26][CH2:27]5)[C:28]4=[O:29])[cH:30][cH:31]3)[cH:32]2)[cH:33][n:34]1\"}",
"molecule": {
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"inchikey": "GBBAOXPAINQYPS-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCN(C5CCOCC5)C4=O)nc3)ccn2)cn1"
},
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"metadata": "{\"ID\":\"US20140315917A1;0274;1601921\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[n:13][cH:12][c:11]([O:10][c:9]2[cH:8][cH:7][n:6][c:5](-[c:4]3[cH:3][n:2]([CH3:1])[n:20][cH:19]3)[cH:18]2)[cH:17][cH:16]1>CCO.O.Cl.[Fe].N>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[n:6][cH:7][cH:8][c:9]([O:10][c:11]3[cH:12][n:13][c:14]([NH2:15])[cH:16][cH:17]3)[cH:18]2)[cH:19][n:20]1\"}",
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"smiles": "Cn1cc(-c2cc(Oc3ccc(N)nc3)ccn2)cn1"
},
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{
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"metadata": "{\"ID\":\"US20140315917A1;0273;1601920\",\"rsmi\":\"CC1(C)OB([c:4]2[cH:3][n:2]([CH3:1])[n:22][cH:21]2)OC1(C)C.Cl[c:5]1[n:6][cH:7][cH:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[n:18][cH:19]2)[cH:20]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[n:6][cH:7][cH:8][c:9]([O:10][c:11]3[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[n:18][cH:19]3)[cH:20]2)[cH:21][n:22]1\"}",
"molecule": {
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},
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20140315917A1;0272;1601919\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[n:17][cH:16]1.[OH:8][c:9]1[cH:10][c:11]([Cl:12])[n:13][cH:14][cH:15]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][c:11]([Cl:12])[n:13][cH:14][cH:15]2)[cH:16][n:17]1\"}",
"molecule": {
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"inchikey": "SHGODQROPZFTNJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc(Cl)c2)cn1"
},
"children": [
{
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{
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{
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"metadata": "{\"ID\":\"US20140315917A1;0332;1601967\",\"rsmi\":\"Cl[C:2](=[O:1])[Cl:3].[NH:4]1[CH2:5][CH2:6][N:7]([CH:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]1=[O:15]>ClCCl.c1ccncc1>[O:1]=[C:2]([Cl:3])[N:4]1[CH2:5][CH2:6][N:7]([CH:8]2[CH2:9][CH2:10][O:11][CH2:12][CH2:13]2)[C:14]1=[O:15]\"}",
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}