Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cc(Nc2ccc(I)cc2[N+](=O)[O-])cc(-n2cccc2)c1
InChiKey
ZBYZXYVYIDTGOJ-UHFFFAOYSA-N
Route Content Hash
b4f49f094013f1474cca872dd1b4359e8ef51e933dd2e9aa85af0c77beb0aba1
Route Signature
e8eec3c0cff2049bf195c6cc4151eed0ec7b6960f69cde6da6f5d9f1269d255b
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089u02sc5idd2tyq75zf",
"signature": "e8eec3c0cff2049bf195c6cc4151eed0ec7b6960f69cde6da6f5d9f1269d255b",
"contentHash": "b4f49f094013f1474cca872dd1b4359e8ef51e933dd2e9aa85af0c77beb0aba1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089u02sb5idd700msxj5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01469",
"moleculeId": "y93qxszizt331bdos89rxcdb",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "y93qxszizt331bdos89rxcdb",
"inchikey": "ZBYZXYVYIDTGOJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Nc2ccc(I)cc2[N+](=O)[O-])cc(-n2cccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089v02sd5iddprhyfjb0",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "y93qxszizt331bdos89rxcdb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0335;1636435\",\"rsmi\":\"F[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([I:16])[cH:17][cH:18]1.[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([NH2:8])[cH:19][c:20](-[n:21]2[cH:22][cH:23][cH:24][cH:25]2)[cH:26]1>CN(C)C=O.F.[K+]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([NH:8][c:9]2[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([I:16])[cH:17][cH:18]2)[cH:19][c:20](-[n:21]2[cH:22][cH:23][cH:24][cH:25]2)[cH:26]1\"}",
"molecule": {
"id": "y93qxszizt331bdos89rxcdb",
"inchikey": "ZBYZXYVYIDTGOJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Nc2ccc(I)cc2[N+](=O)[O-])cc(-n2cccc2)c1"
},
"children": [
{
"id": "cmisc089v02se5iddgaraeoac",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "gloccdfx54c4044bkg8w6r8y",
"parentId": "cmisc089v02sd5iddprhyfjb0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0317;1636430\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:16][c:10](-[n:11]2[cH:12][cH:13][cH:14][cH:15]2)[cH:9]1>CCO.O.[Ca+2].Cl.Cl.[Fe]>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([NH2:8])[cH:9][c:10](-[n:11]2[cH:12][cH:13][cH:14][cH:15]2)[cH:16]1\"}",
"molecule": {
"id": "gloccdfx54c4044bkg8w6r8y",
"inchikey": "AOEYWYQJWTYHMU-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(N)cc(-n2cccc2)c1"
},
"children": [
{
"id": "cmisc089v02sg5idd8q5iegx0",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "myf97jxedx1exzqnt0aqdfxf",
"parentId": "cmisc089v02se5iddgaraeoac",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0316;1636429\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12](-[n:13]2[cH:14][cH:15][cH:16][cH:17]2)[cH:18]1>>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[cH:11][c:12](-[n:13]2[cH:14][cH:15][cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "myf97jxedx1exzqnt0aqdfxf",
"inchikey": "DRGOFJJTSMPBBE-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(-n2cccc2)cc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc089v02sj5iddes9denpd",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc089v02sg5idd8q5iegx0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc089w02sk5iddp6pmx6ch",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "p24nq3m5m59djg9svcygj95l",
"parentId": "cmisc089v02sg5idd8q5iegx0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0315;1636428\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9](-[n:10]2[cH:11][cH:12][cH:13][cH:14]2)[cH:15]1>CCO.O.c1ccncc1>[NH2:1][c:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[cH:8][c:9](-[n:10]2[cH:11][cH:12][cH:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "p24nq3m5m59djg9svcygj95l",
"inchikey": "PNTYKNLEOHYPRG-UHFFFAOYSA-N",
"smiles": "Nc1cc(-n2cccc2)cc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc089w02sl5idddv01yj8e",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "ou62rem54gqyvttu4je6ut0p",
"parentId": "cmisc089w02sk5iddp6pmx6ch",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0314;1636427\",\"rsmi\":\"CO[CH:8]1O[CH:11](OC)[CH2:10][CH2:9]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([NH2:7])[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1>CC(=O)O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[n:7]2[cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17]1\"}",
"molecule": {
"id": "ou62rem54gqyvttu4je6ut0p",
"inchikey": "NXFBNYABTSUFNB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(-n2cccc2)cc([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc089w02sm5idduryxbxx0",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "lawg2a1ep18adlwpjm52ucre",
"parentId": "cmisc089w02sl5idddv01yj8e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lawg2a1ep18adlwpjm52ucre",
"inchikey": "GFISDBXSWQMOND-UHFFFAOYSA-N",
"smiles": "COC1CCC(OC)O1"
},
"children": []
},
{
"id": "cmisc089w02sn5iddqquotngk",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "t7o53iueyrabki747i60dzov",
"parentId": "cmisc089w02sl5idddv01yj8e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t7o53iueyrabki747i60dzov",
"inchikey": "MPBZUKLDHPOCLS-UHFFFAOYSA-N",
"smiles": "Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc089v02sf5idd47p1p8jd",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "q3amb90ng78nqiiidhgr42y8",
"parentId": "cmisc089v02sd5iddprhyfjb0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150011548A1;0132;1636364\",\"rsmi\":\"O=C1CCC(=O)N1[I:10].[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][cH:11]1>O=S(=O)(O)C(F)(F)F>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([I:10])[cH:11]1\"}",
"molecule": {
"id": "q3amb90ng78nqiiidhgr42y8",
"inchikey": "KUJTZQXHTBKAMO-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(I)ccc1F"
},
"children": [
{
"id": "cmisc089v02sh5iddvjao6p61",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc089v02sf5idd47p1p8jd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
},
{
"id": "cmisc089v02si5idd2ic874hq",
"routeId": "cmisc089u02sc5idd2tyq75zf",
"moleculeId": "vbj465thm2u365ojglr7smw3",
"parentId": "cmisc089v02sf5idd47p1p8jd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vbj465thm2u365ojglr7smw3",
"inchikey": "PWKNBLFSJAVFAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1F"
},
"children": []
}
]
}
]
}
}