Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21
InChiKey
MHEOEWBVCYXZSR-UHFFFAOYSA-N
Route Content Hash
befa6d11273531d81566e4174f990b259e694c7848a090bb57fcf1f7036a9bfc
Route Signature
bc05399424d07514b1555954ad10289b103487af27d2f7aa236a5f8d50d84aad
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07kh006o5idd9zeqy2kv",
"signature": "bc05399424d07514b1555954ad10289b103487af27d2f7aa236a5f8d50d84aad",
"contentHash": "befa6d11273531d81566e4174f990b259e694c7848a090bb57fcf1f7036a9bfc",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07kh006n5iddwj8wtv28",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05570",
"moleculeId": "p6s7433fbi2t1q5t6z6dupm1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p6s7433fbi2t1q5t6z6dupm1",
"inchikey": "MHEOEWBVCYXZSR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ki006p5iddof7g8710",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "p6s7433fbi2t1q5t6z6dupm1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040198793A1;0079;194544\",\"rsmi\":\"O=[C:13]([c:14]1[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]1)[CH:25](Br)[CH2:26][CH2:27][CH:28]1[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:34])[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12>CCN(CC)CC.CCO.CN(C)C=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][c:11]2[n:12][c:13](-[c:14]3[c:15]([O:16][CH3:17])[cH:18][c:19]([CH3:20])[c:21]([O:22][CH3:23])[cH:24]3)[c:25]([CH2:26][CH2:27][CH:28]3[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]3)[s:34]2)[cH:35][c:36]2[cH:37][c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]12\"}",
"molecule": {
"id": "p6s7433fbi2t1q5t6z6dupm1",
"inchikey": "MHEOEWBVCYXZSR-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(C)cc3OC)c(CCC3CCCCC3)s2)cc2cc(OC)ccc21"
},
"children": [
{
"id": "cmisc07ki006q5iddtsqv7mn5",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "pkvsges9z9gge2ghnqlrem7p",
"parentId": "cmisc07ki006p5iddof7g8710",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040198793A1;0047;194524\",\"rsmi\":\"O[C:8]([c:7]1[n:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[c:22]2[c:15]([cH:14]1)[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21]2)=[O:9].[C:11](#[N:12])[SH:13].[NH3:10]>CC(C)=O.CN(C)C=O.ClCCl.O=S(Cl)Cl.[K+].O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([C:8](=[O:9])[NH:10][C:11]([NH2:12])=[S:13])[cH:14][c:15]2[cH:16][c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]12\"}",
"molecule": {
"id": "pkvsges9z9gge2ghnqlrem7p",
"inchikey": "QBHIOIYKGQXXPI-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)NC(N)=S)cc2cc(OC)ccc21"
},
"children": [
{
"id": "cmisc07ki006s5iddlxtgdmz3",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "nq0x45k4hnitb7rlhgdw7kjf",
"parentId": "cmisc07ki006q5iddtsqv7mn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nq0x45k4hnitb7rlhgdw7kjf",
"inchikey": "AMHUHVDEYXRDTM-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(C(=O)O)cc2cc(OC)ccc21"
},
"children": []
},
{
"id": "cmisc07ki006t5iddsjaqtdtq",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc07ki006q5iddtsqv7mn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc07ki006u5iddsoz5jty0",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "avjb2f3bkkscl37k75e5uv41",
"parentId": "cmisc07ki006q5iddtsqv7mn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "avjb2f3bkkscl37k75e5uv41",
"inchikey": "ZMZDMBWJUHKJPS-UHFFFAOYSA-N",
"smiles": "N#CS"
},
"children": []
}
]
},
{
"id": "cmisc07ki006r5iddm8y0i0v7",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "c9eu9lyix1aslezps1u1o2hm",
"parentId": "cmisc07ki006p5iddof7g8710",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040198793A1;0059;194533\",\"rsmi\":\"Br[Br:9].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH2:8][CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]>ClCCl.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[CH:8]([Br:9])[CH2:10][CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[c:18]([O:19][CH3:20])[cH:21][c:22]1[CH3:23]\"}",
"molecule": {
"id": "c9eu9lyix1aslezps1u1o2hm",
"inchikey": "QROIWZBJPGVARU-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)C(Br)CCC2CCCCC2)c(OC)cc1C"
},
"children": [
{
"id": "cmisc07kj006v5iddyplrtlzu",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc07ki006r5iddm8y0i0v7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc07kj006w5iddzxhg7niw",
"routeId": "cmisc07kh006o5idd9zeqy2kv",
"moleculeId": "keg6jgtcn6ir8gr0sv4he2k6",
"parentId": "cmisc07ki006r5iddm8y0i0v7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "keg6jgtcn6ir8gr0sv4he2k6",
"inchikey": "NKKOJJASTPDSGV-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)CCCC2CCCCC2)c(OC)cc1C"
},
"children": []
}
]
}
]
}
}