Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N(Cc1ccncc1Cl)c1ccc(C=O)cn1
InChiKey
XYZOPNPWRFQHLI-UHFFFAOYSA-N
Route Content Hash
80713299bf7f5a48d3b6e0be60885c21d3061d621466e707f78d8126ce50c6ae
Route Signature
891d2191d96bcb97a941c65b114b55598eb7e98d02ef177702a5e1f75ce6c63c
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": "cmisc001301er19ddb0y98yee",
"signature": "891d2191d96bcb97a941c65b114b55598eb7e98d02ef177702a5e1f75ce6c63c",
"contentHash": "80713299bf7f5a48d3b6e0be60885c21d3061d621466e707f78d8126ce50c6ae",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc001301eq19ddflsdjv8v",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04377",
"moleculeId": "pbafx1ujcrxxx16985lyu2yk",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pbafx1ujcrxxx16985lyu2yk",
"inchikey": "XYZOPNPWRFQHLI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(Cc1ccncc1Cl)c1ccc(C=O)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001401es19ddp07k9mjy",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "pbafx1ujcrxxx16985lyu2yk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243365A1;1442;1572580\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]([CH2:9][c:10]1[c:11]([Cl:12])[cH:13][n:14][cH:15][cH:16]1)[c:17]1[n:18][cH:19][c:20]([CH:21]=[O:22])[cH:23][cH:24]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][c:10]1[c:11]([Cl:12])[cH:13][n:14][cH:15][cH:16]1)[c:17]1[n:18][cH:19][c:20]([CH:21]=[O:22])[cH:23][cH:24]1\"}",
"molecule": {
"id": "pbafx1ujcrxxx16985lyu2yk",
"inchikey": "XYZOPNPWRFQHLI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(Cc1ccncc1Cl)c1ccc(C=O)cn1"
},
"children": [
{
"id": "cmisc001401et19ddw1hgppan",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc001401es19ddp07k9mjy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc001401eu19ddnbi7on4l",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "fry20tpkzioyvry9isgiznos",
"parentId": "cmisc001401es19ddp07k9mjy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243365A1;1441;1572579\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([NH:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][n:13][cH:14][cH:15]2)[n:16][cH:17]1>C1CCOC1.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([NH:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][n:13][cH:14][cH:15]2)[n:16][cH:17]1\"}",
"molecule": {
"id": "fry20tpkzioyvry9isgiznos",
"inchikey": "OGLTXRKOXBNXJV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(NCc2ccncc2Cl)nc1"
},
"children": [
{
"id": "cmisc001401ev19ddyuxk7kgp",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "eeq1do4ci5m4jwg9s50cf9hg",
"parentId": "cmisc001401eu19ddnbi7on4l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243365A1;1440;1572578\",\"rsmi\":\"CO[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([NH:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][n:13][cH:14][cH:15]2)[n:16][cH:17]1>C1CCOC1.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O)O.[AlH3].[Li+].[Na+].[Na+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([NH:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][n:13][cH:14][cH:15]2)[n:16][cH:17]1\"}",
"molecule": {
"id": "eeq1do4ci5m4jwg9s50cf9hg",
"inchikey": "KQVQLJSICNSBQY-UHFFFAOYSA-N",
"smiles": "OCc1ccc(NCc2ccncc2Cl)nc1"
},
"children": [
{
"id": "cmisc001401ew19ddcomysmwv",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "ximebnirdpd3yon67rv1jnjo",
"parentId": "cmisc001401ev19ddyuxk7kgp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243365A1;1439;1572577\",\"rsmi\":\"O=[CH:10][c:11]1[c:12]([Cl:13])[cH:14][n:15][cH:16][cH:17]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([NH2:9])[cH:18][cH:19]1>CC#N.CC[SiH](CC)CC.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][n:7][c:8]([NH:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][n:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "ximebnirdpd3yon67rv1jnjo",
"inchikey": "CCILYMBVBYWNCN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(NCc2ccncc2Cl)nc1"
},
"children": [
{
"id": "cmisc001401ex19ddtbqt625a",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "qbik3g6sjytit9666zi8slf5",
"parentId": "cmisc001401ew19ddcomysmwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qbik3g6sjytit9666zi8slf5",
"inchikey": "JACPDLJUQLKABC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(N)nc1"
},
"children": []
},
{
"id": "cmisc001501ey19ddum2it35k",
"routeId": "cmisc001301er19ddb0y98yee",
"moleculeId": "brssrii3wcvyd6nnwc4ng79z",
"parentId": "cmisc001401ew19ddcomysmwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "brssrii3wcvyd6nnwc4ng79z",
"inchikey": "ZVGDKOQPJCOCLI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccncc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}