Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cn2nc(CO)cc(-c3ccc(F)cc3)c2=O)cc1
InChiKey
KYCQWWRLKMCYAG-UHFFFAOYSA-N
Route Content Hash
c028419aa03e2e1f1fe134cf8b0fc3517f05c155a445766c3980fa4542b3ea3d
Route Signature
32e4d69ca01225650c732136166408d1e54b4e6149063a0643b2dbdb9d99c492
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ei02vd19dd5wzxd9np",
"signature": "32e4d69ca01225650c732136166408d1e54b4e6149063a0643b2dbdb9d99c492",
"contentHash": "c028419aa03e2e1f1fe134cf8b0fc3517f05c155a445766c3980fa4542b3ea3d",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ei02vc19ddiu8cn6so",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01617",
"moleculeId": "biyuxq31j3taiapk3mmidtax",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "biyuxq31j3taiapk3mmidtax",
"inchikey": "KYCQWWRLKMCYAG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2nc(CO)cc(-c3ccc(F)cc3)c2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ej02ve19dd823jug8s",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "biyuxq31j3taiapk3mmidtax",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160145255A1;1185;1881853\",\"rsmi\":\"Br[c:14]1[cH:13][c:10]([CH2:11][OH:12])[n:9][n:8]([CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:25][cH:24]2)[c:22]1=[O:23].OB(O)[c:15]1[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]1>C1COCCO1.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH2:11][OH:12])[cH:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][cH:21]3)[c:22]2=[O:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "biyuxq31j3taiapk3mmidtax",
"inchikey": "KYCQWWRLKMCYAG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2nc(CO)cc(-c3ccc(F)cc3)c2=O)cc1"
},
"children": [
{
"id": "cmisc00ej02vf19ddc7ishraz",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "iadreuv7zovwdbufihovi21s",
"parentId": "cmisc00ej02ve19dd823jug8s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160145255A1;0659;1881755\",\"rsmi\":\"CO[C:11]([c:10]1[n:9][n:8]([CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:19][cH:18]2)[c:16](=[O:17])[c:14]([Br:15])[cH:13]1)=[O:12]>C1CCOC1.CO.B.[Ca+2].Cl.Cl.Cl.N.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[n:9][c:10]([CH2:11][OH:12])[cH:13][c:14]([Br:15])[c:16]2=[O:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "iadreuv7zovwdbufihovi21s",
"inchikey": "NIHJTXRHBLNYQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2nc(CO)cc(Br)c2=O)cc1"
},
"children": [
{
"id": "cmisc00ej02vh19ddzpr1il1e",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "spyd36r5v7f4ku8u4uhp173z",
"parentId": "cmisc00ej02vf19ddc7ishraz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160145255A1;0656;1881754\",\"rsmi\":\"Cl[CH2:8][c:9]1[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][nH:7][c:17](=[O:18])[c:19]([Br:20])[cH:21]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][n:7]([CH2:8][c:9]2[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]([Br:20])[cH:21]1\"}",
"molecule": {
"id": "spyd36r5v7f4ku8u4uhp173z",
"inchikey": "WWCHRASXWLNTRP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(=O)n(Cc2ccc(OC)cc2)n1"
},
"children": [
{
"id": "cmisc00ej02vi19ddpn87l0a9",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "qptm0l0w06bernd5yslmrc6z",
"parentId": "cmisc00ej02vh19ddzpr1il1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160145255A1;0652;1881753\",\"rsmi\":\"Br[Br:11].[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][nH:7][c:8](=[O:9])[cH:10][cH:12]1>CC(=O)O.CC(=O)O[K]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][nH:7][c:8](=[O:9])[c:10]([Br:11])[cH:12]1\"}",
"molecule": {
"id": "qptm0l0w06bernd5yslmrc6z",
"inchikey": "QMFWQVODXGJTJG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)c(=O)[nH]n1"
},
"children": [
{
"id": "cmisc00ej02vk19ddje9xvz5q",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc00ej02vi19ddpn87l0a9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc00ej02vl19ddcpsx4c6d",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "m23xy8hfgbaudi5wew2uju6k",
"parentId": "cmisc00ej02vi19ddpn87l0a9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160145255A1;0649;1881752\",\"rsmi\":\"C[O:9][c:8]1[n:7][n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:11][cH:10]1>CC#N.C[Si](C)(C)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][nH:7][c:8](=[O:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "m23xy8hfgbaudi5wew2uju6k",
"inchikey": "REYKVZJYIFOXTI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(=O)[nH]n1"
},
"children": [
{
"id": "cmisc00ek02vm19ddpy92e1ix",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "irsajajuwwi3kdok6b88do2a",
"parentId": "cmisc00ej02vl19ddcpsx4c6d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "irsajajuwwi3kdok6b88do2a",
"inchikey": "XEQAKWQFKNDOCD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(OC)nn1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ej02vj19ddprnm40vk",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "jct4votr32shupkbsggfel6z",
"parentId": "cmisc00ej02vh19ddzpr1il1e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jct4votr32shupkbsggfel6z",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ej02vg19ddpmvmhlb4",
"routeId": "cmisc00ei02vd19dd5wzxd9np",
"moleculeId": "nzvrkri3jr4co61dzdsds2jd",
"parentId": "cmisc00ej02ve19dd823jug8s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nzvrkri3jr4co61dzdsds2jd",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"children": []
}
]
}
}