Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChiKey
YLJKCCPSAPDTDJ-UHFFFAOYSA-N
Route Content Hash
8e5c943fd13cf88b3b3811bc7f7ebe954415ba47faf77f22ab0430ff86354fb3
Route Signature
4840ac6235390b5965fbc49aeb580b66240b25a1bcb08f519ad1fbc2d8da57e7
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07oe00j25idd0n01f7mt",
"signature": "4840ac6235390b5965fbc49aeb580b66240b25a1bcb08f519ad1fbc2d8da57e7",
"contentHash": "8e5c943fd13cf88b3b3811bc7f7ebe954415ba47faf77f22ab0430ff86354fb3",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07oe00j15iddo1cw3e5k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08153",
"moleculeId": "cl5dcvfzbzso8ah4l1ck8nue",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cl5dcvfzbzso8ah4l1ck8nue",
"inchikey": "YLJKCCPSAPDTDJ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07og00j35idd71dbj39r",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "cl5dcvfzbzso8ah4l1ck8nue",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069373A1;0435;679248\",\"rsmi\":\"O=[CH:12][c:13]1[cH:14][c:15](-[c:16]2[cH:17][cH:18][n:19][c:20]3[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28][c:29]23)[cH:30][cH:31][cH:32]1.[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]([NH2:11])[cH:33][cH:34][cH:35][c:36]12>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CN(C)C=O.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][cH:8][c:9]2[c:10]([NH:11][CH2:12][c:13]3[cH:14][c:15](-[c:16]4[cH:17][cH:18][n:19][c:20]5[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28][c:29]45)[cH:30][cH:31][cH:32]3)[cH:33][cH:34][cH:35][c:36]12\"}",
"molecule": {
"id": "cl5dcvfzbzso8ah4l1ck8nue",
"inchikey": "YLJKCCPSAPDTDJ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12"
},
"children": [
{
"id": "cmisc07og00j45iddwsl5n67k",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "s1le8zqzrzxtsbzup8rbkuyd",
"parentId": "cmisc07og00j35idd71dbj39r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069373A1;0433;679246\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[OH:11])[c:12]2[cH:13][cH:14][cH:15]1>[Pd]>[NH2:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[OH:11])[c:12]2[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "s1le8zqzrzxtsbzup8rbkuyd",
"inchikey": "GZHPZOWBQLSUGM-UHFFFAOYSA-N",
"smiles": "Nc1cccc2c(CC(=O)O)cccc12"
},
"children": [
{
"id": "cmisc07oh00j65idd0w7n9q88",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "g9a7olwr5bd9n4wknocfi4kq",
"parentId": "cmisc07og00j45iddwsl5n67k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g9a7olwr5bd9n4wknocfi4kq",
"inchikey": "LIDQNVCJDJNDQJ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cccc2c([N+](=O)[O-])cccc12"
},
"children": []
}
]
},
{
"id": "cmisc07og00j55iddo28cljgx",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "srq6c2iiqwbio4jswiswqfcg",
"parentId": "cmisc07og00j35idd71dbj39r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069373A1;0434;679247\",\"rsmi\":\"Cl[c:6]1[cH:7][cH:8][n:9][c:10]2[c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][c:19]12.OB(O)[c:5]1[cH:4][c:3]([CH:2]=[O:1])[cH:22][cH:21][cH:20]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[CH:2][c:3]1[cH:4][c:5](-[c:6]2[cH:7][cH:8][n:9][c:10]3[c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "srq6c2iiqwbio4jswiswqfcg",
"inchikey": "XWQDJEPXWDRQTI-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1"
},
"children": [
{
"id": "cmisc07oh00j75iddow66jfv1",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "mpxx2s8zif6fbt16dic22lax",
"parentId": "cmisc07og00j55iddo28cljgx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mpxx2s8zif6fbt16dic22lax",
"inchikey": "LINGICLAECZKAW-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cccc2c(Cl)ccnc12"
},
"children": []
},
{
"id": "cmisc07oh00j85iddzpvdeyvi",
"routeId": "cmisc07oe00j25idd0n01f7mt",
"moleculeId": "b3rsotwos4ynx8g8gz79zz6x",
"parentId": "cmisc07og00j55iddo28cljgx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3rsotwos4ynx8g8gz79zz6x",
"inchikey": "HJBGZJMKTOMQRR-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(B(O)O)c1"
},
"children": []
}
]
}
]
}
}