Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1
InChiKey
BSVIXLYGOXFRAH-UHFFFAOYSA-N
Route Content Hash
f1e087aea7006dd42735935e8a56854b459677b59954f3cf89441d828a3e81fe
Route Signature
277d7edab1a721154fb57872024d97200b42cbf22458672343fc5603d9e0380e
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": "cmisc0a9s01ed7qdd8t7a4cnv",
"signature": "277d7edab1a721154fb57872024d97200b42cbf22458672343fc5603d9e0380e",
"contentHash": "f1e087aea7006dd42735935e8a56854b459677b59954f3cf89441d828a3e81fe",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9r01ec7qddp186nu6u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03401",
"moleculeId": "leoc4ig6xsrc956p9e2sk4sb",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "leoc4ig6xsrc956p9e2sk4sb",
"inchikey": "BSVIXLYGOXFRAH-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9s01ee7qddp13jic93",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "leoc4ig6xsrc956p9e2sk4sb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05618941;;367034\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][CH2:10][NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[cH:22][c:23]([CH2:24][c:25]2[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]2)[cH:32]1>CO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][CH2:10][NH:11][S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][c:18]([Cl:19])[cH:20][cH:21]2)[cH:22][c:23]([CH2:24][c:25]2[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]2)[cH:32]1\"}",
"molecule": {
"id": "leoc4ig6xsrc956p9e2sk4sb",
"inchikey": "BSVIXLYGOXFRAH-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1"
},
"children": [
{
"id": "cmisc0a9s01ef7qddnpjru5sc",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "f6lik9pkf1tzwufq6vbrvnrn",
"parentId": "cmisc0a9s01ee7qddp13jic93",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05618941;;367033\",\"rsmi\":\"Cl[S:14](=[O:15])(=[O:16])[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][NH2:13])[cH:24][c:25]([CH2:26][c:27]2[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]2)[cH:34]1>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][NH:13][S:14](=[O:15])(=[O:16])[c:17]2[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]2)[cH:24][c:25]([CH2:26][c:27]2[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]2)[cH:34]1\"}",
"molecule": {
"id": "f6lik9pkf1tzwufq6vbrvnrn",
"inchikey": "HKUZDZUZPVOWBT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1"
},
"children": [
{
"id": "cmisc0a9s01eg7qdd9w5cwiln",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "a7gqwc0mxefkf0naumzypg8l",
"parentId": "cmisc0a9s01ef7qddnpjru5sc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05618941;;367032\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:13][CH2:12][CH2:11][c:10]1[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:14]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][NH2:13])[cH:14][c:15]([CH2:16][c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "a7gqwc0mxefkf0naumzypg8l",
"inchikey": "DCVPOZODQQGMHL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc(CCN)cc(Cc2ccc(F)cc2)c1"
},
"children": [
{
"id": "cmisc0a9t01ei7qdd4s8k0wbh",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "kax3nertew1l37cxqvkqiva4",
"parentId": "cmisc0a9s01eg7qdd9w5cwiln",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05618941;;367031\",\"rsmi\":\"[N-]=[N+]=[N:13]P(=O)(c1ccccc1)c1ccccc1.O[C:14]([CH2:12][CH2:11][c:10]1[cH:9][c:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:31][c:22]([CH2:23][c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:21]1)=[O:15].[OH:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CCN(CC)CC>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][c:22]([CH2:23][c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[cH:31]1\"}",
"molecule": {
"id": "kax3nertew1l37cxqvkqiva4",
"inchikey": "HUHOTKOBEMGNCT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc(CCNC(=O)OC(C)(C)C)cc(Cc2ccc(F)cc2)c1"
},
"children": [
{
"id": "cmisc0a9t01ej7qdd7mt5w2tk",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisc0a9t01ei7qdd4s8k0wbh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisc0a9t01ek7qddgi4b5wmc",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "fpqhmj6qft7qtg3audhx5ure",
"parentId": "cmisc0a9t01ei7qdd4s8k0wbh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fpqhmj6qft7qtg3audhx5ure",
"inchikey": "WLOKFYWOZZYCRE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc(CCC(=O)O)cc(Cc2ccc(F)cc2)c1"
},
"children": []
},
{
"id": "cmisc0a9t01el7qdd6hbwys6s",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc0a9t01ei7qdd4s8k0wbh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a9t01eh7qddsbw8v2wv",
"routeId": "cmisc0a9s01ed7qdd8t7a4cnv",
"moleculeId": "p43alnjuug0l7cusqngdqt6a",
"parentId": "cmisc0a9s01ef7qddnpjru5sc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p43alnjuug0l7cusqngdqt6a",
"inchikey": "ZLYBFBAHAQEEQQ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(Cl)cc1"
},
"children": []
}
]
}
]
}
}