Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1
InChiKey
GTVBLKHSRPQQOD-UHFFFAOYSA-N
Route Signature
340d62ef321498bc73de8ca1cabb34a0f32317a08e05d604cb04cff67a6cb08a
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_cbf7e8a6996b319dea589d8b",
"signature": "340d62ef321498bc73de8ca1cabb34a0f32317a08e05d604cb04cff67a6cb08a",
"contentHash": "988aa4f445d7951872af9b981fa66f536895074da1cce502ccc8bc1a79a6adc0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_c758065e5e7919228c46aae0",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-01262",
"moleculeId": "sa_20dda33c4a87227f8009b5ca",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_20dda33c4a87227f8009b5ca",
"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "1432",
"routeId": "sa_cbf7e8a6996b319dea589d8b",
"moleculeId": "sa_20dda33c4a87227f8009b5ca",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1",
"reactionStepId": "sa_4dbf2dfb0e23f38980bcdc79",
"template": null,
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"reactionStep": {
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"reactionHash": "4c80ad4598217d7c270a4e4b7a4dff849c89fb3dfe5572b3af7323988588124c"
},
"children": [
{
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"routeId": "sa_cbf7e8a6996b319dea589d8b",
"moleculeId": "sa_4dba68d938224067da688ab5",
"parentId": "1432",
"isLeaf": true,
"molecule": {
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"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"smiles": "OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "1434",
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"moleculeId": "sa_7c729f4abbe6962436027173",
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"isLeaf": false,
"molecule": {
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"inchikey": "ZRSPBHUHOGPCEC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC)C(=O)C1CC1"
},
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC)C(=O)C1CC1",
"reactionStepId": "sa_d369f9c167d398e9c8b8cf84",
"template": null,
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"reactionStep": {
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"reactionHash": "cbfd94cccd499263f0296cb7a156961270b85832d87cf76b474cb3d0e35cbfbf"
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"moleculeId": "sa_656b19cbe69619340ee12fdf",
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"isLeaf": false,
"molecule": {
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"inchikey": "VLJZIABFGZBVFC-UHFFFAOYSA-N",
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC"
},
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC",
"reactionStepId": "sa_d6406b4df01a5a7873464e59",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130158036A1;1425;1384338\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1\"},\"mapped_reaction_smiles\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1\"}",
"reactionStep": {
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"reactionHash": "57365a3044ff37ebfe31e8d4b768139ed07f2b9b6c74d5fef18ab0f42dd60191"
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"children": [
{
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"moleculeId": "sa_02356f7f642fe6d23ffe152d",
"parentId": "1435",
"isLeaf": false,
"molecule": {
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"smiles": "COc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1C=O"
},
"smiles": "COc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1C=O",
"reactionStepId": "sa_76b1ad0cecc32927b05fdf6f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130158036A1;1424;1384337\",\"rsmi\":\"Br[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1.CC1(C)OB([c:11]2[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10]2)OC1(C)C>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10][c:11]1-[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1.CC1(C)OB([c:11]2[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10]2)OC1(C)C>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10][c:11]1-[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1\"}",
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"reactionStepId": "sa_3f8f8b39ebda172a1f9f339b",
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"metadata": "{\"annotations\":{\"ID\":\"US20130158036A1;0543;1383947\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"}",
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"children": [
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{
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{
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{
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{
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}
]
}
}