Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC(C)C)c1OC
InChiKey
YCFRJWZJFGUALB-UHFFFAOYSA-N
Route Content Hash
71fc4944f4847f688635ed9577e4a4a679af811b575b48fad01992fdaaa48198
Route Signature
9d475af147aed4a68ba36037512d1c093a8475a31421cbac9aa11e7ed860d65e
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": "cmisc0ahv02847qddaqh4a9ui",
"signature": "9d475af147aed4a68ba36037512d1c093a8475a31421cbac9aa11e7ed860d65e",
"contentHash": "71fc4944f4847f688635ed9577e4a4a679af811b575b48fad01992fdaaa48198",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahv02837qdd14e3lydw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01075",
"moleculeId": "dji1pl37egzw01anj996avl5",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dji1pl37egzw01anj996avl5",
"inchikey": "YCFRJWZJFGUALB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC(C)C)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ahw02857qddzwqge7y7",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "dji1pl37egzw01anj996avl5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130059853A1;0980;1341401\",\"rsmi\":\"Br[CH2:10][CH:11]([CH3:12])[CH3:13].[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([OH:9])[c:14](-[c:15]2[cH:16][cH:17][c:18]3[c:23]([cH:24]2)[CH2:22][O:21][C:19]3=[O:20])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([O:9][CH2:10][CH:11]([CH3:12])[CH3:13])[c:14](-[c:15]2[cH:16][cH:17][c:18]3[c:23]([cH:24]2)[CH2:22][O:21][C:19]3=[O:20])[cH:25][cH:26]1\"}",
"molecule": {
"id": "dji1pl37egzw01anj996avl5",
"inchikey": "YCFRJWZJFGUALB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC(C)C)c1OC"
},
"children": [
{
"id": "cmisc0ahw02867qdd7aas8zz7",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "p1r57vvwtbxhqqijtjagtpuv",
"parentId": "cmisc0ahw02857qddzwqge7y7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p1r57vvwtbxhqqijtjagtpuv",
"inchikey": "HLVFKOKELQSXIQ-UHFFFAOYSA-N",
"smiles": "CC(C)CBr"
},
"children": []
},
{
"id": "cmisc0ahw02877qdd6jwlcc8h",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "f90tx9rye8slq657rebniu34",
"parentId": "cmisc0ahw02857qddzwqge7y7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130059853A1;0972;1341398\",\"rsmi\":\"COC[O:9][c:8]1[c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:22][cH:21][c:10]1-[c:11]1[cH:12][cH:13][c:14]2[c:19]([cH:20]1)[CH2:18][O:17][C:15]2=[O:16]>CO.Cl>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([OH:9])[c:10](-[c:11]2[cH:12][cH:13][c:14]3[c:19]([cH:20]2)[CH2:18][O:17][C:15]3=[O:16])[cH:21][cH:22]1\"}",
"molecule": {
"id": "f90tx9rye8slq657rebniu34",
"inchikey": "FYGLMNOAVLVICH-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)COC3=O)c(O)c1OC"
},
"children": [
{
"id": "cmisc0ahw02887qdd0zi7cw9m",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "ynrswmnsrkgocoosusa8e425",
"parentId": "cmisc0ahw02877qdd6jwlcc8h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130059853A1;0971;1341397\",\"rsmi\":\"Br[c:13]1[c:8]([O:9][CH2:10][O:11][CH3:12])[c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:25][cH:24]1.CC1(C)OB([c:14]2[cH:15][cH:16][c:17]3[c:22]([cH:23]2)[CH2:21][O:20][C:18]3=[O:19])OC1(C)C>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][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([O:9][CH2:10][O:11][CH3:12])[c:13](-[c:14]2[cH:15][cH:16][c:17]3[c:22]([cH:23]2)[CH2:21][O:20][C:18]3=[O:19])[cH:24][cH:25]1\"}",
"molecule": {
"id": "ynrswmnsrkgocoosusa8e425",
"inchikey": "WINAAIMZWUMOLK-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCOC)c1OC"
},
"children": [
{
"id": "cmisc0ahx02897qdd60et6bzw",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "vmqp5qej9ubdehp0rodylsud",
"parentId": "cmisc0ahw02887qdd0zi7cw9m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vmqp5qej9ubdehp0rodylsud",
"inchikey": "OPVQSJKJDSJOJD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)COC3=O)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0ahx028a7qddiu75bh34",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "mngyezhigyzb1x3tf5wdreg3",
"parentId": "cmisc0ahw02887qdd0zi7cw9m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130059853A1;0948;1341387\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([O:9][CH2:10][O:11][CH3:12])[c:13]([Br:14])[cH:15][cH:16]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[c:8]([O:9][CH2:10][O:11][CH3:12])[c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "mngyezhigyzb1x3tf5wdreg3",
"inchikey": "XPRAYBYRMKBTCA-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(Br)c(OCOC)c1OC"
},
"children": [
{
"id": "cmisc0ahx028b7qddu1xppjft",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc0ahx028a7qddiu75bh34",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc0ahx028c7qdd8rywo53c",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "e2ve3fga7r0wn36kl43y5nsx",
"parentId": "cmisc0ahx028a7qddiu75bh34",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130059853A1;0833;1341328\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([OH:11])[c:12]1[O:13][CH3:14]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][c:10]([OH:11])[c:12]1[O:13][CH3:14]\"}",
"molecule": {
"id": "e2ve3fga7r0wn36kl43y5nsx",
"inchikey": "MOCOIAKQJPKKJC-UHFFFAOYSA-N",
"smiles": "COCOc1c(Br)ccc(O)c1OC"
},
"children": [
{
"id": "cmisc0ahx028d7qddojodliup",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "y4jy7z9mxpps4g7s3hzy3y7c",
"parentId": "cmisc0ahx028c7qdd8rywo53c",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "y4jy7z9mxpps4g7s3hzy3y7c",
"inchikey": "XJUZRXYOEPSWMB-UHFFFAOYSA-N",
"smiles": "COCCl"
},
"children": []
},
{
"id": "cmisc0ahx028e7qddjhijbmbm",
"routeId": "cmisc0ahv02847qddaqh4a9ui",
"moleculeId": "kt47lvlt32367sn5u21g0ut0",
"parentId": "cmisc0ahx028c7qdd8rywo53c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kt47lvlt32367sn5u21g0ut0",
"inchikey": "YADVSSUGRMFVOM-UHFFFAOYSA-N",
"smiles": "COc1c(O)ccc(Br)c1O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}