Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChiKey
BQPCLIKHAUTLSX-ZJUUUORDSA-N
Route Signature
bdec9bc25ef5d31f788b9684b791f8d9c3746eec0194fad2c906d90240b431e5
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07zs01p75iddgfnb3s4p",
"signature": "bdec9bc25ef5d31f788b9684b791f8d9c3746eec0194fad2c906d90240b431e5",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zr01p65iddck3nfbin",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01764",
"moleculeId": "i3otkuvywny0csj6pxbl3evu",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "i3otkuvywny0csj6pxbl3evu",
"inchikey": "BQPCLIKHAUTLSX-ZJUUUORDSA-N",
"smiles": "CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zs01p85iddwutjv42i",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "i3otkuvywny0csj6pxbl3evu",
"parentId": null,
"reactionStepId": "lvtjflxz2dgxug6akg64yote",
"isLeaf": false,
"molecule": {
"id": "i3otkuvywny0csj6pxbl3evu",
"inchikey": "BQPCLIKHAUTLSX-ZJUUUORDSA-N",
"smiles": "CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O"
},
"reactionStep": {
"id": "lvtjflxz2dgxug6akg64yote",
"reactionHash": "9c8631ab51e7cb802cb2d0950413232615fc8ccf76df6dc1826ad3533dbe0df8",
"template": null,
"metadata": "{\"ID\":\"US20150141401A1;1310;1691037\",\"rsmi\":\"c1ccc(C[O:24][N:23]2[C@@H:18]3[CH2:17][CH2:16][C@@H:15]([C:13]([NH:12][O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])=[O:14])[N:20]([CH2:19]3)[C:21]2=[O:22])cc1>C1CCOC1.O.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][NH:12][C:13](=[O:14])[C@@H:15]1[CH2:16][CH2:17][C@@H:18]2[CH2:19][N:20]1[C:21](=[O:22])[N:23]2[OH:24]\"}"
},
"children": [
{
"id": "cmisc07zs01p95idd9tk57bci",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "x1bxplgt4yyww7t9tx0o7f4k",
"parentId": "cmisc07zs01p85iddwutjv42i",
"reactionStepId": "vcgk9pd8kt21lmzrl32o1zv1",
"isLeaf": false,
"molecule": {
"id": "x1bxplgt4yyww7t9tx0o7f4k",
"inchikey": "MEQZWILNPLMCMK-SJORKVTESA-N",
"smiles": "CC(C)(C)OC(=O)NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1"
},
"reactionStep": {
"id": "vcgk9pd8kt21lmzrl32o1zv1",
"reactionHash": "b81a249a5f5887a6a102055d29a93a132612bc422de33036433171e6b252b14a",
"template": null,
"metadata": "{\"ID\":\"US20150141401A1;0991;1691017\",\"rsmi\":\"O[C:13](=[O:14])[C@@H:15]1[CH2:16][CH2:17][C@@H:18]2[CH2:19][N:20]1[C:21](=[O:22])[N:23]2[O:24][CH2:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][NH2:12]>CCN(CC)CC.CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][NH:12][C:13](=[O:14])[C@@H:15]1[CH2:16][CH2:17][C@@H:18]2[CH2:19][N:20]1[C:21](=[O:22])[N:23]2[O:24][CH2:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1\"}"
},
"children": [
{
"id": "cmisc07zs01pa5iddmbpprk70",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "lbogm2anibditlzqmkd499ak",
"parentId": "cmisc07zs01p95idd9tk57bci",
"reactionStepId": "iiqws0jyllzmk6d1m6tj3hj3",
"isLeaf": false,
"molecule": {
"id": "lbogm2anibditlzqmkd499ak",
"inchikey": "JRLJOAREDJOYLW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCON"
},
"reactionStep": {
"id": "iiqws0jyllzmk6d1m6tj3hj3",
"reactionHash": "a1c0cadb7ee3c9844610a6ad6fc242ecbedacab6ebe6721281a7aca9e29acd04",
"template": null,
"metadata": "{\"ID\":\"US20150141401A1;0674;1690977\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:12]1[O:11][CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][NH2:12]\"}"
},
"children": [
{
"id": "cmisc07zt01pc5iddtj99obah",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "oaps1untxm7c76navnb0uom7",
"parentId": "cmisc07zs01pa5iddmbpprk70",
"reactionStepId": "mtl58l8ezgec8h86u8jcgcjy",
"isLeaf": false,
"molecule": {
"id": "oaps1untxm7c76navnb0uom7",
"inchikey": "UDICTKJZWXXLJB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCON1C(=O)c2ccccc2C1=O"
},
"reactionStep": {
"id": "mtl58l8ezgec8h86u8jcgcjy",
"reactionHash": "8bb0fc17ee05117c8a74728e2fa420c8f65fc5110fb2759d2ca94363fcbf0879",
"template": null,
"metadata": "{\"ID\":\"US20150141401A1;0671;1690975\",\"rsmi\":\"O[CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:11][N:12]1[C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[C:21]1=[O:22]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][N:12]1[C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]2[C:21]1=[O:22]\"}"
},
"children": [
{
"id": "cmisc07zt01pe5iddo4b3uwnx",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "gclkg94eobr3y53t5vvbgwcv",
"parentId": "cmisc07zt01pc5iddtj99obah",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gclkg94eobr3y53t5vvbgwcv",
"inchikey": "GPTXCAZYUMDUMN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07zt01pf5iddupjulnuz",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "l1i0a41hti7xp0h90vx4ypal",
"parentId": "cmisc07zt01pc5iddtj99obah",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l1i0a41hti7xp0h90vx4ypal",
"inchikey": "CFMZSMGAMPBRBE-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07zs01pb5iddo79xtq7h",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "pze4k2koqj4jsz8n0iw77332",
"parentId": "cmisc07zs01p95idd9tk57bci",
"reactionStepId": "d5w6190phc2tpvbbee5n9rc1",
"isLeaf": false,
"molecule": {
"id": "pze4k2koqj4jsz8n0iw77332",
"inchikey": "UMHGLONVYIYIOU-NEPJUHHUSA-N",
"smiles": "O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1"
},
"reactionStep": {
"id": "d5w6190phc2tpvbbee5n9rc1",
"reactionHash": "f3621e77caa6fc12b61f2d2a1eaa2d255ca89a286a7017de608f5a6e7170f2e3",
"template": null,
"metadata": "{\"ID\":\"US20150141401A1;0745;1690992\",\"rsmi\":\"C[O:3][C:2](=[O:1])[C@@H:4]1[CH2:5][CH2:6][C@@H:7]2[CH2:8][N:9]1[C:10](=[O:11])[N:12]2[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[C@@H:4]1[CH2:5][CH2:6][C@@H:7]2[CH2:8][N:9]1[C:10](=[O:11])[N:12]2[O:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc07zt01pd5iddc6ru49ba",
"routeId": "cmisc07zs01p75iddgfnb3s4p",
"moleculeId": "fmo2l1xgiuew9czvop1qgm4d",
"parentId": "cmisc07zs01pb5iddo79xtq7h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fmo2l1xgiuew9czvop1qgm4d",
"inchikey": "YJJUEXDKLHCGEM-OLZOCXBDSA-N",
"smiles": "COC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}