Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)OC[C@H]1CN(c2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2)C(=O)O1
InChiKey
NFKPIEUUFRJBHI-JOCHJYFZSA-N
Route Content Hash
5dd9e79fc0554ed86b884475b304098609824764892f9db3a921ff2713485e36
Route Signature
81cb1fd4809c8c3c025310f1283f96cc970d76052e57b9dcda96398931838435
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ab201it7qddgzvlaehw",
"signature": "81cb1fd4809c8c3c025310f1283f96cc970d76052e57b9dcda96398931838435",
"contentHash": "5dd9e79fc0554ed86b884475b304098609824764892f9db3a921ff2713485e36",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ab201is7qddi2e47lcn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05226",
"moleculeId": "qo1xh8ar76jwxl5fh7luabu3",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qo1xh8ar76jwxl5fh7luabu3",
"inchikey": "NFKPIEUUFRJBHI-JOCHJYFZSA-N",
"smiles": "CS(=O)(=O)OC[C@H]1CN(c2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2)C(=O)O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ab301iu7qdd8x6zll3b",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "qo1xh8ar76jwxl5fh7luabu3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050054683A1;0228;235095\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C@H:7]1[CH2:8][N:9]([c:10]2[cH:11][cH:12][c:13]([C:14]3=[CH:15][CH2:16][N:17]([C:18](=[O:19])[O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[CH2:28][CH2:29]3)[cH:30][cH:31]2)[C:32](=[O:33])[O:34]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C@H:7]1[CH2:8][N:9]([c:10]2[cH:11][cH:12][c:13]([C:14]3=[CH:15][CH2:16][N:17]([C:18](=[O:19])[O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[CH2:28][CH2:29]3)[cH:30][cH:31]2)[C:32](=[O:33])[O:34]1\"}",
"molecule": {
"id": "qo1xh8ar76jwxl5fh7luabu3",
"inchikey": "NFKPIEUUFRJBHI-JOCHJYFZSA-N",
"smiles": "CS(=O)(=O)OC[C@H]1CN(c2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2)C(=O)O1"
},
"children": [
{
"id": "cmisc0ab301iv7qdd2n1c54sv",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0ab301iu7qdd8x6zll3b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0ab301iw7qddmzzr1nh2",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "ykkdzlskiml6m19lxgmxo7jl",
"parentId": "cmisc0ab301iu7qdd8x6zll3b",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050054683A1;0226;235094\",\"rsmi\":\"CCCC(=O)[O:23][CH2:22][C@H:21]1[CH2:20][O:24]1.c1ccc(CO[C:25]([NH:19][c:18]2[cH:17][cH:16][c:15]([C:14]3=[CH:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]4[cH:6][cH:7][cH:8][cH:9][cH:10]4)[CH2:30][CH2:29]3)[cH:28][cH:27]2)=[O:26])cc1>C1CCOC1.[Li]CCCC>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH:13]=[C:14]([c:15]2[cH:16][cH:17][c:18]([N:19]3[CH2:20][C@H:21]([CH2:22][OH:23])[O:24][C:25]3=[O:26])[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "ykkdzlskiml6m19lxgmxo7jl",
"inchikey": "SXYLUQGDQIPHMO-OAQYLSRUSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC=C(c2ccc(N3C[C@H](CO)OC3=O)cc2)CC1"
},
"children": [
{
"id": "cmisc0ab301ix7qddlhx6zhtc",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "mbtf35jwc0d6m888iscwl7mb",
"parentId": "cmisc0ab301iw7qddmzzr1nh2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtf35jwc0d6m888iscwl7mb",
"inchikey": "YLNSNVGRSIOCEU-ZCFIWIBFSA-N",
"smiles": "CCCC(=O)OC[C@H]1CO1"
},
"children": []
},
{
"id": "cmisc0ab301iy7qddzu0yfpu5",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "i8eeu754ybla879lumsrswan",
"parentId": "cmisc0ab301iw7qddmzzr1nh2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050054683A1;0224;235093\",\"rsmi\":\"O[C:8]1([c:7]2[cH:6][cH:5][c:4]([NH:3][C:2](=[O:1])[O:26][CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[cH:25][cH:24]2)[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[CH2:22][CH2:23]1>ClCCl.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([C:8]2=[CH:9][CH2:10][N:11]([C:12](=[O:13])[O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[CH2:22][CH2:23]2)[cH:24][cH:25]1)[O:26][CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "i8eeu754ybla879lumsrswan",
"inchikey": "RKRCDZKZWLQBRP-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(C2=CCN(C(=O)OCc3ccccc3)CC2)cc1)OCc1ccccc1"
},
"children": [
{
"id": "cmisc0ab301iz7qddjqernq0f",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "eapgv7akiu81ma7ebgxd784k",
"parentId": "cmisc0ab301iy7qddzu0yfpu5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050054683A1;0222;235092\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][c:4]([NH:3][C:2](=[O:1])[O:27][CH2:28][c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:26][cH:25]1.[C:8]1(=[O:9])[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>C1CCOC1.[Li]CCCC>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][c:7]([C:8]2([OH:9])[CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1)[O:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "eapgv7akiu81ma7ebgxd784k",
"inchikey": "ZZVMZFZXTHCHNU-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(C2(O)CCN(C(=O)OCc3ccccc3)CC2)cc1)OCc1ccccc1"
},
"children": [
{
"id": "cmisc0ab301j07qddmof0lufm",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "nvk8krgsy7yn15nyqwn1l2mp",
"parentId": "cmisc0ab301iz7qddjqernq0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nvk8krgsy7yn15nyqwn1l2mp",
"inchikey": "OGIRMVQVHNCXEH-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc(Br)cc1)OCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0ab301j17qddzc4ksap2",
"routeId": "cmisc0ab201it7qddgzvlaehw",
"moleculeId": "kf21e403mclrty7mcuhzm758",
"parentId": "cmisc0ab301iz7qddjqernq0f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kf21e403mclrty7mcuhzm758",
"inchikey": "VZOVOHRDLOYBJX-UHFFFAOYSA-N",
"smiles": "O=C1CCN(C(=O)OCc2ccccc2)CC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}