Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O
InChiKey
FYJKTKOGUGCFQI-UHFFFAOYSA-N
Route Signature
ba8c40f117d2ad638e8cb2879c7b2a3ed6dab855eea533dbdde8baa3de208a25
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_c11ebf4fae87b07f6146e97a",
"signature": "ba8c40f117d2ad638e8cb2879c7b2a3ed6dab855eea533dbdde8baa3de208a25",
"contentHash": "5d2da3820c699586e3abc0a60454110ca11c6a01d0c384ac92134ffbf4198a6a",
"length": 4,
"isConvergent": true
},
"target": {
"id": "sa_453706bbed8cf2b6a976b122",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-03701",
"moleculeId": "sa_537f41cdda8f30349ee67bfc",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O",
"routeLength": 4,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_537f41cdda8f30349ee67bfc",
"inchikey": "FYJKTKOGUGCFQI-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2294",
"routeId": "sa_c11ebf4fae87b07f6146e97a",
"moleculeId": "sa_537f41cdda8f30349ee67bfc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_537f41cdda8f30349ee67bfc",
"inchikey": "FYJKTKOGUGCFQI-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O"
},
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)O",
"reactionStepId": "sa_153c49bc7e4e962682781993",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070161681A1;0697;473683\",\"rsmi\":\"CC(C)(C)[O:33][C:31]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)=[O:32]>O=CO>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)[C:31](=[O:32])[OH:33]\"},\"mapped_reaction_smiles\":\"CC(C)(C)[O:33][C:31]([CH:2]([CH3:1])[O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)=[O:32]>O=CO>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[c:13]2[cH:14][cH:15][cH:16][n:17][c:18]2[O:19][c:20]2[cH:21][c:22]3[n:23][o:24][n:25][c:26]3[cH:27][cH:28]2)[cH:29][cH:30]1)[C:31](=[O:32])[OH:33]\"}",
"reactionStep": {
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"reactionHash": "982ca342e2905714c17c238e81967b1fd10dbc2ad73dc5b124826cb325c22503"
},
"children": [
{
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"routeId": "sa_c11ebf4fae87b07f6146e97a",
"moleculeId": "sa_5de4d61e934976494ad329d8",
"parentId": "2294",
"isLeaf": false,
"molecule": {
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"inchikey": "HRPFDOKYHSVTJK-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)OC(C)(C)C"
},
"smiles": "CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(F)c1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_875e9a6f7a3034b0a38579cd",
"template": null,
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"reactionStep": {
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"reactionHash": "c9e4f93761af43aa4d8caa72aa45ae3bdac9b01cd253325d32bf054f6195ebb7"
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"moleculeId": "sa_4da32db3f567077f86da2197",
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"isLeaf": false,
"molecule": {
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"inchikey": "GPLAMASJBWSILU-UHFFFAOYSA-N",
"smiles": "CC(Oc1ccc(CN)c(F)c1)C(=O)OC(C)(C)C"
},
"smiles": "CC(Oc1ccc(CN)c(F)c1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_889b17689a06eadfd53bef62",
"template": null,
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"smiles": "CC(Oc1ccc(C#N)c(F)c1)C(=O)OC(C)(C)C"
},
"smiles": "CC(Oc1ccc(C#N)c(F)c1)C(=O)OC(C)(C)C",
"reactionStepId": "sa_1b55659e7604f416e7023668",
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"metadata": "{\"annotations\":{\"ID\":\"US20070161681A1;0599;473660\",\"rsmi\":\"Br[CH:2]([CH3:1])[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[OH:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"Br[CH:2]([CH3:1])[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19].[OH:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([F:7])[c:8]([C:9]#[N:10])[cH:11][cH:12]1)[C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
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{
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{
"id": "2300",
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"molecule": {
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"smiles": "O=C(O)c1cccnc1Oc1ccc2nonc2c1"
},
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"reactionStepId": "sa_964e117d227dd1a91532d801",
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"metadata": "{\"annotations\":{\"ID\":\"US20070161681A1;0574;473653\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1>C1CCOC1.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1>C1CCOC1.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([O:6][c:7]2[cH:8][c:9]3[n:10][o:11][n:12][c:13]3[cH:14][cH:15]2)[n:16][cH:17][cH:18][cH:19]1\"}",
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}
}