Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(Nc2cc(Oc3ccc(N)cc3)ncn2)c1
InChiKey
KTYPESCCLHWTAJ-UHFFFAOYSA-N
Route Content Hash
194fce533e1aa1dee59a6d473c7b6bece79efb7ec9ad5336163a4e2016ddff7b
Route Signature
b621f69a1f4fb85ca18e4daa54b5cbf762cfd903de93c1fba57b0d26e11495a7
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000701ax19ddmaffe6j6",
"signature": "b621f69a1f4fb85ca18e4daa54b5cbf762cfd903de93c1fba57b0d26e11495a7",
"contentHash": "194fce533e1aa1dee59a6d473c7b6bece79efb7ec9ad5336163a4e2016ddff7b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000701aw19ddk1kegxqo",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-07231",
"moleculeId": "sx24z9b3z2p55c6zo5bn129z",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sx24z9b3z2p55c6zo5bn129z",
"inchikey": "KTYPESCCLHWTAJ-UHFFFAOYSA-N",
"smiles": "COc1cccc(Nc2cc(Oc3ccc(N)cc3)ncn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000801ay19ddragvcqpv",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "sx24z9b3z2p55c6zo5bn129z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0477;644079\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[cH:17][cH:16][c:15]([O:14][c:13]2[n:12][cH:11][n:10][c:9]([NH:8][c:7]3[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:23]3)[cH:22]2)[cH:21][cH:20]1>C1CCOC1.CO.[Ni]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][n:12][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([NH2:19])[cH:20][cH:21]3)[cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "sx24z9b3z2p55c6zo5bn129z",
"inchikey": "KTYPESCCLHWTAJ-UHFFFAOYSA-N",
"smiles": "COc1cccc(Nc2cc(Oc3ccc(N)cc3)ncn2)c1"
},
"children": [
{
"id": "cmisc000801az19dds4ixj071",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "l363rij1jniil98j4pungr6k",
"parentId": "cmisc000801ay19ddragvcqpv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0476;644078\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][n:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]2)[cH:24]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:25]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][n:12][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23]3)[cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "l363rij1jniil98j4pungr6k",
"inchikey": "VUMWEMYNYUFCLV-UHFFFAOYSA-N",
"smiles": "COc1cccc(Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)c1"
},
"children": [
{
"id": "cmisc000801b019ddurk13o5z",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "ir8a00mqfhx000ou3rdobe3a",
"parentId": "cmisc000801az19dds4ixj071",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ir8a00mqfhx000ou3rdobe3a",
"inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N",
"smiles": "COc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc000801b119ddx54rk88x",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "f6uepfhb47xiwka5yc2rglf9",
"parentId": "cmisc000801az19dds4ixj071",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0230;643974\",\"rsmi\":\"Cl[c:9]1[cH:10][c:11]([Cl:12])[n:13][cH:14][n:15]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>CC(C)=O.O.[Na+].O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][c:11]([Cl:12])[n:13][cH:14][n:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "f6uepfhb47xiwka5yc2rglf9",
"inchikey": "TZXIWIUCQFFQDT-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc(Cl)ncn2)cc1"
},
"children": [
{
"id": "cmisc000801b219ddhdhjta87",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisc000801b119ddx54rk88x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
},
{
"id": "cmisc000801b319ddiih5p4s9",
"routeId": "cmisc000701ax19ddmaffe6j6",
"moleculeId": "j1vri3t93bmuh93yl9cxfx8i",
"parentId": "cmisc000801b119ddx54rk88x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j1vri3t93bmuh93yl9cxfx8i",
"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
}