Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cl)C1=NN(c2ccccc2Cl)C(c2ccc(Br)c(F)c2)C1
InChiKey
RGPTVAYDBQMANY-UHFFFAOYSA-N
Route Content Hash
dbb8f5ab96d997dadfcd260e5653ec681ea266cab544c7babcd867f7469bad69
Route Signature
8b5a8b5a9530fb0b75eb671927545b933c344af73d0ed3bfdfb6a33d0552c1ce
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": "cmisc0ahs027r7qddmp2j20ps",
"signature": "8b5a8b5a9530fb0b75eb671927545b933c344af73d0ed3bfdfb6a33d0552c1ce",
"contentHash": "dbb8f5ab96d997dadfcd260e5653ec681ea266cab544c7babcd867f7469bad69",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahs027q7qddio0gud46",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01607",
"moleculeId": "ppawmftkc1kub8nnbbqm61fu",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ppawmftkc1kub8nnbbqm61fu",
"inchikey": "RGPTVAYDBQMANY-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1=NN(c2ccccc2Cl)C(c2ccc(Br)c(F)c2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aht027s7qdd269zbsrm",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
"moleculeId": "ppawmftkc1kub8nnbbqm61fu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376420B2;0304;1777563\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[C:4]1=[N:5][N:6]([c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][cH:13]2)[CH:14]([c:15]2[cH:16][c:17]([F:18])[c:19]([Br:20])[cH:21][cH:22]2)[CH2:23]1>>[O:1]=[C:2]([Cl:3])[C:4]1=[N:5][N:6]([c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][cH:13]2)[CH:14]([c:15]2[cH:16][c:17]([F:18])[c:19]([Br:20])[cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "ppawmftkc1kub8nnbbqm61fu",
"inchikey": "RGPTVAYDBQMANY-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1=NN(c2ccccc2Cl)C(c2ccc(Br)c(F)c2)C1"
},
"children": [
{
"id": "cmisc0aht027t7qddjloy4l3n",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
"moleculeId": "ax2dcxulphsyeko7c612lgyf",
"parentId": "cmisc0aht027s7qdd269zbsrm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376420B2;0302;1777562\",\"rsmi\":\"C[O:3][C:2](=[O:1])[C:4]1=[N:5][N:6]([c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][cH:13]2)[CH:14]([c:15]2[cH:16][c:17]([F:18])[c:19]([Br:20])[cH:21][cH:22]2)[CH2:23]1>CO.O.[K+].O>[O:1]=[C:2]([OH:3])[C:4]1=[N:5][N:6]([c:7]2[c:8]([Cl:9])[cH:10][cH:11][cH:12][cH:13]2)[CH:14]([c:15]2[cH:16][c:17]([F:18])[c:19]([Br:20])[cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "ax2dcxulphsyeko7c612lgyf",
"inchikey": "KXKVFSDDMBZCIQ-UHFFFAOYSA-N",
"smiles": "O=C(O)C1=NN(c2ccccc2Cl)C(c2ccc(Br)c(F)c2)C1"
},
"children": [
{
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"moleculeId": "b2qzw0sgv2ubbfykldcpmbq8",
"parentId": "cmisc0aht027t7qddjloy4l3n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376420B2;0300;1777561\",\"rsmi\":\"O=[C:5]([C:3]([O:2][CH3:1])=[O:4])[CH:24]=[CH:15][c:16]1[cH:17][c:18]([F:19])[c:20]([Br:21])[cH:22][cH:23]1.[NH2:6][NH:7][c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][cH:14]1>CC(=O)O.Cl>[CH3:1][O:2][C:3](=[O:4])[C:5]1=[N:6][N:7]([c:8]2[c:9]([Cl:10])[cH:11][cH:12][cH:13][cH:14]2)[CH:15]([c:16]2[cH:17][c:18]([F:19])[c:20]([Br:21])[cH:22][cH:23]2)[CH2:24]1\"}",
"molecule": {
"id": "b2qzw0sgv2ubbfykldcpmbq8",
"inchikey": "MKQPHFOXJKNKDA-UHFFFAOYSA-N",
"smiles": "COC(=O)C1=NN(c2ccccc2Cl)C(c2ccc(Br)c(F)c2)C1"
},
"children": [
{
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"moleculeId": "t5bf8pnkeve7lh0xzf2hyk37",
"parentId": "cmisc0aht027v7qddysj6fklf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376420B2;0298;1777560\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[C:5](=[O:6])[CH:7]=[CH:8][c:9]1[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]1>CC(=O)Cl>[CH3:1][O:2][C:3](=[O:4])[C:5](=[O:6])[CH:7]=[CH:8][c:9]1[cH:10][c:11]([F:12])[c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "t5bf8pnkeve7lh0xzf2hyk37",
"inchikey": "UYZIPLKEGGFKJV-UHFFFAOYSA-N",
"smiles": "COC(=O)C(=O)C=Cc1ccc(Br)c(F)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0ahu027z7qdd8931lba6",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
"moleculeId": "utko3e1jzdtarw9ghmng0zh0",
"parentId": "cmisc0aht027w7qddsn7bmc9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376420B2;0296;1777559\",\"rsmi\":\"O=[CH:7][c:8]1[cH:9][c:10]([F:11])[c:12]([Br:13])[cH:14][cH:15]1.[O:1]=[C:2]([OH:3])[C:4](=[O:5])[CH3:6]>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[C:4](=[O:5])[CH:6]=[CH:7][c:8]1[cH:9][c:10]([F:11])[c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "JVVYOORSJBHHBA-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=O)C=Cc1ccc(Br)c(F)c1"
},
"children": [
{
"id": "cmisc0ahu02807qddytz698i5",
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"parentId": "cmisc0ahu027z7qdd8931lba6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egc3131o61ycoek436nq5qto",
"inchikey": "LCTONWCANYUPML-UHFFFAOYSA-N",
"smiles": "CC(=O)C(=O)O"
},
"children": []
},
{
"id": "cmisc0ahu02817qddum3fmqw0",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v62v7afhpknkshlgyo1x91fe",
"inchikey": "SWHUROFMIMHWKS-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Br)c(F)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aht027x7qdd9e3ihqa3",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
"moleculeId": "fa7d3ojvz9hl5wfj0l4sa7e0",
"parentId": "cmisc0aht027v7qddysj6fklf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fa7d3ojvz9hl5wfj0l4sa7e0",
"inchikey": "GHGPIPTUDQZJJS-UHFFFAOYSA-N",
"smiles": "NNc1ccccc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aht027u7qddrp3y4vun",
"routeId": "cmisc0ahs027r7qddmp2j20ps",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0aht027s7qdd269zbsrm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
}