Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C
InChiKey
FJNPSCMPIMJRJR-NSHDSACASA-N
Route Content Hash
e980e3977432e4f5a0e86a220c4b06615312eaeb85c04328436dbe524aa5207f
Route Signature
f786a38e9ed426ac9e17f099efceed913469f86c749d8898f908b3afb221b201
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": "cmisbzwo1000vzfddfs53c6b5",
"signature": "f786a38e9ed426ac9e17f099efceed913469f86c749d8898f908b3afb221b201",
"contentHash": "e980e3977432e4f5a0e86a220c4b06615312eaeb85c04328436dbe524aa5207f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fmz000zbodd0nlk5k71",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08910",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwo1000wzfdd0051w1uf",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "socxxsi04hh23bmk2hdquifm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130085131A1;0353;1352922\",\"rsmi\":\"O=[C:16]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26].O=[CH:7][c:8]1[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]1[NH2:15]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([F:10])[cH:11][cH:12][cH:13][c:14]2[n:15][c:16]1[C@H:17]([CH3:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26]\"}",
"molecule": {
"id": "socxxsi04hh23bmk2hdquifm",
"inchikey": "FJNPSCMPIMJRJR-NSHDSACASA-N",
"smiles": "CCOC(=O)c1cc2c(F)cccc2nc1[C@H](C)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzwo1000xzfddstt7spn7",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "bu32ax8rk4xn6sdw9v6dfjg2",
"parentId": "cmisbzwo1000wzfdd0051w1uf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130085131A1;0267;1352910\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]>C1CCOC1.CCCCCCC.CCCC[Mg]CCCC.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[C@H:9]([CH3:10])[NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]\"}",
"molecule": {
"id": "bu32ax8rk4xn6sdw9v6dfjg2",
"inchikey": "UXXDARYIURDZSU-QMMMGPOBSA-N",
"smiles": "CCOC(=O)CC(=O)[C@H](C)NC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzwo2000zzfddlmmyufhm",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "p8c1ry08lr451cjmvp1g34ou",
"parentId": "cmisbzwo1000xzfddstt7spn7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"children": []
},
{
"id": "cmisbzwo20010zfdd3rqkkpy3",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "wx220fk3ep3v05ymhdmyx7a0",
"parentId": "cmisbzwo1000xzfddstt7spn7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wx220fk3ep3v05ymhdmyx7a0",
"inchikey": "QVHJQCGUWFKTSE-YFKPBYRVSA-N",
"smiles": "C[C@H](NC(=O)OC(C)(C)C)C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzwo1000yzfddipx5jhcx",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "hloetv00s9p8yx7btquhf3r7",
"parentId": "cmisbzwo1000wzfdd0051w1uf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130085131A1;0351;1352921\",\"rsmi\":\"[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1>ClCCl.O=[Cr](=O)(O)O[Cr](=O)(=O)O.c1ccncc1.c1ccncc1>[NH2:1][c:2]1[c:3]([CH:4]=[O:5])[c:6]([F:7])[cH:8][cH:9][cH:10]1\"}",
"molecule": {
"id": "hloetv00s9p8yx7btquhf3r7",
"inchikey": "DRYBIYUFOUZEOK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1C=O"
},
"children": [
{
"id": "cmisbzwo20011zfddzy85vhsn",
"routeId": "cmisbzwo1000vzfddfs53c6b5",
"moleculeId": "oep4cawlg4rnpv6w3l54s8z0",
"parentId": "cmisbzwo1000yzfddipx5jhcx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oep4cawlg4rnpv6w3l54s8z0",
"inchikey": "PHBLZACTWWFAER-UHFFFAOYSA-N",
"smiles": "Nc1cccc(F)c1CO"
},
"children": []
}
]
}
]
}
}