Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCc1ccc(Oc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc2C)cc1C
InChiKey
IOYHXNXSJKGMSH-UHFFFAOYSA-N
Route Content Hash
71ffe14d8ce6f6c431e71d3dc1e2eca7dfbd5fd2e70000907aec14f8a06a5e55
Route Signature
3a8870634be40303bd8bd08903ec6d7f34f60fc2f89c2ea10bf838dca345d3ff
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0an102sa7qddee61gomu",
"signature": "3a8870634be40303bd8bd08903ec6d7f34f60fc2f89c2ea10bf838dca345d3ff",
"contentHash": "71ffe14d8ce6f6c431e71d3dc1e2eca7dfbd5fd2e70000907aec14f8a06a5e55",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0an102s97qddv965yne6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00883",
"moleculeId": "zp5sjpmtvnp9x8xuvfyak0nd",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zp5sjpmtvnp9x8xuvfyak0nd",
"inchikey": "IOYHXNXSJKGMSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(Oc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc2C)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0an202sb7qddpjhokbh9",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "zp5sjpmtvnp9x8xuvfyak0nd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037812A1;0580;431401\",\"rsmi\":\"F[c:21]1[c:22]([Br:23])[cH:24][c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([OH:20])[cH:32]2)[cH:33][cH:34]1>CS(C)=O.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([O:20][c:21]3[c:22]([Br:23])[cH:24][c:25]([C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]3)[cH:32]2)[cH:33][cH:34]1\"}",
"molecule": {
"id": "zp5sjpmtvnp9x8xuvfyak0nd",
"inchikey": "IOYHXNXSJKGMSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(Oc2cc(Oc3ccc(C(F)(F)F)cc3Br)ccc2C)cc1C"
},
"children": [
{
"id": "cmisc0an202sc7qddzv53lkl9",
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"moleculeId": "m5yjaogejwod8o9bhgrik2tm",
"parentId": "cmisc0an202sb7qddpjhokbh9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037812A1;0643;431422\",\"rsmi\":\"C[O:20][c:19]1[cH:18][cH:17][c:15]([CH3:16])[c:14]([O:13][c:12]2[cH:11][c:9]([CH3:10])[c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22]2)[cH:21]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([OH:20])[cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "m5yjaogejwod8o9bhgrik2tm",
"inchikey": "UHECEGQAHQQMTJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(Oc2cc(O)ccc2C)cc1C"
},
"children": [
{
"id": "cmisc0an302se7qdda4nrtsda",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "e7kt549kuf1a1dzh0webps9y",
"parentId": "cmisc0an202sc7qddzv53lkl9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037812A1;0642;431421\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22]2)[cH:23][cH:24]1>CC(=O)O.CCO.[H][H].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "e7kt549kuf1a1dzh0webps9y",
"inchikey": "FNBDFNQGKZIUHP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1ccc(Oc2cc(OC)ccc2C)cc1C"
},
"children": [
{
"id": "cmisc0an302sf7qdd60m97j9u",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "tp7bc5wdonszg63niqvgfw0f",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037812A1;0640;431420\",\"rsmi\":\"F[c:12]1[cH:11][c:9]([CH3:10])[c:8]([CH:7]=[CH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][cH:23]1.[OH:13][c:14]1[c:15]([CH3:16])[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22]1>CS(C)=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[c:15]([CH3:16])[cH:17][cH:18][c:19]([O:20][CH3:21])[cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "OBGJAUTUGINSHK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=Cc1ccc(Oc2cc(OC)ccc2C)cc1C"
},
"children": [
{
"id": "cmisc0an302sg7qddmsahdb79",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "q8qqb9vkhd4arhct7zufufl4",
"parentId": "cmisc0an302sf7qdd60m97j9u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070037812A1;0635;431418\",\"rsmi\":\"Br[c:8]1[c:9]([CH3:10])[cH:11][c:12]([F:13])[cH:14][cH:15]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7]>CC(=O)O.CC(=O)O.CCC#N.CCN(C(C)C)C(C)C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH:7][c:8]1[c:9]([CH3:10])[cH:11][c:12]([F:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "q8qqb9vkhd4arhct7zufufl4",
"inchikey": "CFBINJFYEAWKNC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=Cc1ccc(F)cc1C"
},
"children": [
{
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"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "nsm9s2vvgkrft389mm54nvi2",
"parentId": "cmisc0an302sg7qddmsahdb79",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nsm9s2vvgkrft389mm54nvi2",
"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"children": []
},
{
"id": "cmisc0an302sj7qddmmuaosxu",
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"moleculeId": "m7f1m1v9zpu0pof8nhz2kp9f",
"parentId": "cmisc0an302sg7qddmsahdb79",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m7f1m1v9zpu0pof8nhz2kp9f",
"inchikey": "RJPNVPITBYXBNB-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1Br"
},
"children": []
}
]
},
{
"id": "cmisc0an302sh7qdds12d9n6c",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "ybngotywvsspa9syjlzrnvz4",
"parentId": "cmisc0an302sf7qdd60m97j9u",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ybngotywvsspa9syjlzrnvz4",
"inchikey": "QXIOWYFFTWXSHE-UHFFFAOYSA-N",
"smiles": "COc1ccc(C)c(O)c1"
},
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}
]
}
]
}
]
},
{
"id": "cmisc0an202sd7qdd3cgsclea",
"routeId": "cmisc0an102sa7qddee61gomu",
"moleculeId": "esn7z15r13av76b9ukjugv16",
"parentId": "cmisc0an202sb7qddpjhokbh9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "esn7z15r13av76b9ukjugv16",
"inchikey": "RZJOIMPUMMQKFR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(C(F)(F)F)cc1Br"
},
"children": []
}
]
}
}