Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChiKey
KQEHWOWUWGAOSR-UHFFFAOYSA-N
Route Content Hash
00aa8a5d276b642d5ba49cd5b9c10eeea5dd1a1c48ccece10b6acc7e0176528d
Route Signature
e93f6ee317de1ccc5e6378e493739947c58de2b287f5a844b8e4e547e5be56d8
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc045700im3odd772ebpg8",
"signature": "e93f6ee317de1ccc5e6378e493739947c58de2b287f5a844b8e4e547e5be56d8",
"contentHash": "00aa8a5d276b642d5ba49cd5b9c10eeea5dd1a1c48ccece10b6acc7e0176528d",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc045700il3odd4orddhgi",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00529",
"moleculeId": "ymx3cpsp0ff9qz2efqv7rhtw",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ymx3cpsp0ff9qz2efqv7rhtw",
"inchikey": "KQEHWOWUWGAOSR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc045800in3oddf5g5rid2",
"routeId": "cmisc045700im3odd772ebpg8",
"moleculeId": "ymx3cpsp0ff9qz2efqv7rhtw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0268;1874716\",\"rsmi\":\"Cl[c:19]1[n:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:31][c:30]21.[NH2:20][c:21]1[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]1[F:29]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([NH:20][c:21]3[c:22]([F:23])[cH:24][c:25]([Cl:26])[cH:27][c:28]3[F:29])[c:30]2[cH:31]1\"}",
"molecule": {
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"inchikey": "KQEHWOWUWGAOSR-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160130249A1;0238;1874707\",\"rsmi\":\"O=S(Cl)[Cl:20].O=[c:19]1[nH:18][cH:17][n:16][c:15]2[cH:14][c:4]([O:5][CH2:6][CH:7]3[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]3)[c:3]([O:2][CH3:1])[cH:22][c:21]21>CN(C)C=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][n:18][c:19]([Cl:20])[c:21]2[cH:22]1\"}",
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"smiles": "COc1cc2c(Cl)ncnc2cc1OCC1CCN(C)CC1"
},
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{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160130249A1;0235;1874706\",\"rsmi\":\"CCO[C:19](=[O:20])[c:21]1[c:15]([NH2:16])[cH:14][c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[c:3]([O:2][CH3:1])[cH:22]1.N[CH:17]=[NH:18]>CC(=O)O.COCCO>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH:7]2[CH2:8][CH2:9][N:10]([CH3:11])[CH2:12][CH2:13]2)[cH:14][c:15]2[n:16][cH:17][nH:18][c:19](=[O:20])[c:21]2[cH:22]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20160130249A1;0231;1874705\",\"rsmi\":\"O=[N+:23]([O-])[c:22]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21]1>CO.[H][H].[Pt]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[NH2:23]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1N"
},
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{
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"metadata": "{\"ID\":\"US20160130249A1;0228;1874704\",\"rsmi\":\"O[N+:23](=[O:24])[O-:25].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][c:22]1[N+:23](=[O:24])[O-:25]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(OC)c(OCC2CCN(C)CC2)cc1[N+](=O)[O-]"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160130249A1;0225;1874703\",\"rsmi\":\"CC(C)(C)O[C:18](=O)[N:17]1[CH2:16][CH2:15][CH:14]([CH2:13][O:12][c:11]2[c:8]([O:9][CH3:10])[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:22][cH:21]2)[CH2:20][CH2:19]1>C=O.CCOCC.Cl.O=CO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1ccc(OCC2CCN(C)CC2)c(OC)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160130249A1;0222;1874702\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)cc1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([OH:12])[cH:27][cH:28]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]2[CH2:15][CH2:16][N:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
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{
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{
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"metadata": "{\"ID\":\"US20160130249A1;0199;1874698\",\"rsmi\":\"Cl[S:6]([c:5]1[c:2]([CH3:1])[cH:3][cH:4][cH:25][cH:24]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]1>C1CN2CCN1CC2.CCOCC.COC(C)(C)C>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[cH:24][cH:25]1\"}",
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{
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{
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{
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{
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{
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}