Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C2CC2)cc1OS(=O)(=O)C(F)(F)F
InChiKey
DNEPGUYVTNAEKF-UHFFFAOYSA-N
Route Content Hash
f89245f5af4097e81590d2872467d73bfe1507e358bcbde8c95dfa5022270b1f
Route Signature
b1bf69eef36be4b9c9f05bb029e7c0ee70621121cc5062e211ae37c1fb36e64c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00jo03g219ddy809e6vq",
"signature": "b1bf69eef36be4b9c9f05bb029e7c0ee70621121cc5062e211ae37c1fb36e64c",
"contentHash": "f89245f5af4097e81590d2872467d73bfe1507e358bcbde8c95dfa5022270b1f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00jo03g119ddjzds5pvj",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01278",
"moleculeId": "uq69lxe1l5eawsgbl7tg8qtq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uq69lxe1l5eawsgbl7tg8qtq",
"inchikey": "DNEPGUYVTNAEKF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C2CC2)cc1OS(=O)(=O)C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc00jo03g219ddy809e6vq",
"moleculeId": "uq69lxe1l5eawsgbl7tg8qtq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160152603A1;0773;1884991\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14])C(F)(F)F.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:15][c:16]([CH:17]2[CH2:18][CH2:19]2)[c:20]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[n:26]3[cH:27][cH:28][cH:29][n:30]3)[cH:31][cH:32]2)[cH:33]1>CN(C)C=O.Cl.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([O:7][S:8](=[O:9])(=[O:10])[C:11]([F:12])([F:13])[F:14])[cH:15][c:16]([CH:17]2[CH2:18][CH2:19]2)[c:20]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[n:26]3[cH:27][cH:28][cH:29][n:30]3)[cH:31][cH:32]2)[cH:33]1\"}",
"molecule": {
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"inchikey": "DNEPGUYVTNAEKF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cc2ccc(-n3cccn3)cc2)c(C2CC2)cc1OS(=O)(=O)C(F)(F)F"
},
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{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160152603A1;0771;1884990\",\"rsmi\":\"Br[CH2:14][c:15]1[cH:16][cH:17][c:18](-[n:19]2[cH:20][cH:21][cH:22][n:23]2)[cH:24][cH:25]1.CC1(C)OB([c:13]2[c:9]([CH:10]3[CH2:11][CH2:12]3)[cH:8][c:6]([OH:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:26]2)OC1(C)C>CCOC(C)=O.COCCOC.O.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][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[c:13]([CH2:14][c:15]2[cH:16][cH:17][c:18](-[n:19]3[cH:20][cH:21][cH:22][n:23]3)[cH:24][cH:25]2)[cH:26]1\"}",
"molecule": {
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},
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{
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"molecule": {
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},
{
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"metadata": "{\"ID\":\"US20160152603A1;0769;1884989\",\"rsmi\":\"Br[c:13]1[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:8][c:6]([OH:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:23]1.CC1(C)OB([B:14]2[O:15][C:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[O:22]2)OC1(C)C>CC(=O)O.CCOC(C)=O.Cc1ccccc1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[c:13]([B:14]2[O:15][C:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[O:22]2)[cH:23]1\"}",
"molecule": {
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},
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{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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},
{
"id": "cmisc00jq03g919ddxbtxyqz5",
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"metadata": "{\"ID\":\"US20160152603A1;0767;1884988\",\"rsmi\":\"Br[Br:14].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:15]1>CC(=O)O.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[c:13]([Br:14])[cH:15]1\"}",
"molecule": {
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{
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"molecule": {
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"smiles": "BrBr"
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{
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"metadata": "{\"ID\":\"US20160152603A1;0765;1884987\",\"rsmi\":\"Br[c:9]1[cH:8][c:6]([OH:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13]1.OB(O)[CH:10]1[CH2:11][CH2:12]1>CCOC(C)=O.COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
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{
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{
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}