Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1
InChiKey
WANCVFFMAWXYSP-UHFFFAOYSA-N
Route Signature
98ece47f18eed13de55819124a4b9e9795b450c570fa30e3db1a3ca6eee2607e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fuj00vuboddypxxzr5j",
"signature": "b8b73f2442e8cb1f8af2f0f2f16ce1f4bed4bb4b1bb18b5b46ca1de7ba1afd5e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fub00unboddzkn8kwzk",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02289",
"moleculeId": "kody3a702yrijzxf0uwhjez7",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kody3a702yrijzxf0uwhjez7",
"inchikey": "WANCVFFMAWXYSP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisc0fuj00vvbodddliap2bx",
"routeId": "cmisc0fuj00vuboddypxxzr5j",
"moleculeId": "kody3a702yrijzxf0uwhjez7",
"parentId": null,
"reactionStepId": "sa5torsdytie8kqp9mnn61y7",
"isLeaf": false,
"molecule": {
"id": "kody3a702yrijzxf0uwhjez7",
"inchikey": "WANCVFFMAWXYSP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1"
},
"reactionStep": {
"id": "sa5torsdytie8kqp9mnn61y7",
"reactionHash": "aa4e158319e1d46b79388f1746b0ccc99d9ab0e33eec54733892fdd3fbea1f05",
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0334;1468334\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:20]([O:21][CH2:22][CH2:23][O:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[cH:19][cH:18]1.CC1(C)OB([c:8]2[cH:9][cH:10][c:11]3[c:16]([cH:17]2)[NH:15][CH2:14][CH2:13][CH2:12]3)OC1(C)C>C1COCCO1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.Br.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]3[c:16]([cH:17]2)[NH:15][CH2:14][CH2:13][CH2:12]3)[cH:18][cH:19][c:20]1[O:21][CH2:22][CH2:23][O:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}"
},
"children": [
{
"id": "cmisc0fuj00vwboddileeb4kn",
"routeId": "cmisc0fuj00vuboddypxxzr5j",
"moleculeId": "hw8b6pe17ls0qj4il1a0jwyt",
"parentId": "cmisc0fuj00vvbodddliap2bx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw8b6pe17ls0qj4il1a0jwyt",
"inchikey": "GIWFSESZFIZJQP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)NCCC3)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fuj00vxboddjhs0u7sr",
"routeId": "cmisc0fuj00vuboddypxxzr5j",
"moleculeId": "gekjjppinr54fanx5pr69jd8",
"parentId": "cmisc0fuj00vvbodddliap2bx",
"reactionStepId": "rtdq498f55a8a5z51nzdpuld",
"isLeaf": false,
"molecule": {
"id": "gekjjppinr54fanx5pr69jd8",
"inchikey": "SXCJQGMKKHRILL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)ccc1OCCOc1ccccc1"
},
"reactionStep": {
"id": "rtdq498f55a8a5z51nzdpuld",
"reactionHash": "c591c5f94c397c9fbd7bbf41027c3bede6e8d727a1f5a113057dcab312008f87",
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0330;1468332\",\"rsmi\":\"O[CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[OH:12]>CC(C)OC(=O)/N=N/C(=O)OC(C)C.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc0fuj00vyboddg1eyaler",
"routeId": "cmisc0fuj00vuboddypxxzr5j",
"moleculeId": "i0jdp1asl3eanzlkt2qjhky4",
"parentId": "cmisc0fuj00vxboddjhs0u7sr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i0jdp1asl3eanzlkt2qjhky4",
"inchikey": "UGFPNFKMYRHGBG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)ccc1O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fuj00vzbodd3ay1n9fl",
"routeId": "cmisc0fuj00vuboddypxxzr5j",
"moleculeId": "sdjb7mnt0nn66a3fpcy19clo",
"parentId": "cmisc0fuj00vxboddjhs0u7sr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sdjb7mnt0nn66a3fpcy19clo",
"inchikey": "QCDWFXQBSFUVSP-UHFFFAOYSA-N",
"smiles": "OCCOc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}