Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C
InChiKey
MGGZZJQVRZTTSN-UHFFFAOYSA-N
Route Content Hash
3417b54e5160caf3d7090d1df77823b793698779dbb23db583b9d632fe7b3c7c
Route Signature
7ae058b6c6da8b4435b414c8b94af9e0d2cb50ad62f633dadf014375449572ff
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwtm00jszfdd8v0pfxnv",
"signature": "7ae058b6c6da8b4435b414c8b94af9e0d2cb50ad62f633dadf014375449572ff",
"contentHash": "3417b54e5160caf3d7090d1df77823b793698779dbb23db583b9d632fe7b3c7c",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwtm00jrzfddoyiomqxg",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-04175",
"moleculeId": "oaoqo8hwamnjj9o350ff4507",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "oaoqo8hwamnjj9o350ff4507",
"inchikey": "MGGZZJQVRZTTSN-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwtm00jtzfddn8vxi7cn",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "oaoqo8hwamnjj9o350ff4507",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0520;1361124\",\"rsmi\":\"O=[C:10](O)[c:9]1[cH:8][c:6]([CH3:7])[c:5](-[c:4]2[c:3]([O:2][CH3:1])[cH:31][cH:30][cH:29][cH:28]2)[cH:27][cH:26]1.[NH2:11][C:12]([c:13]1[c:14]([O:15][C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]1)=[N:24][OH:25]>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[c:6]([CH3:7])[cH:8][c:9](-[c:10]3[n:11][c:12](-[c:13]4[c:14]([O:15][C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][cH:23]4)[n:24][o:25]3)[cH:26][cH:27]2)[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "oaoqo8hwamnjj9o350ff4507",
"inchikey": "MGGZZJQVRZTTSN-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1ccc(-c2nc(-c3ccccc3OC(F)(F)F)no2)cc1C"
},
"children": [
{
"id": "cmisbzwtm00juzfdduyg9daj2",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "hc2h8rmw9x2q9sduqs89xawb",
"parentId": "cmisbzwtm00jtzfddn8vxi7cn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0304;1361081\",\"rsmi\":\"C[O:12][C:10]([c:9]1[cH:8][c:6]([CH3:7])[c:5](-[c:4]2[c:3]([O:2][CH3:1])[cH:18][cH:17][cH:16][cH:15]2)[cH:14][cH:13]1)=[O:11]>CCO.[Na+].O>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[c:6]([CH3:7])[cH:8][c:9]([C:10](=[O:11])[OH:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "hc2h8rmw9x2q9sduqs89xawb",
"inchikey": "MZUPKIVDGOJXSR-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1ccc(C(=O)O)cc1C"
},
"children": [
{
"id": "cmisbzwtn00jwzfddjd19187p",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "hhpo22urczovwfll03x2qx4y",
"parentId": "cmisbzwtm00juzfdduyg9daj2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0303;1361080\",\"rsmi\":\"Br[c:9]1[c:7]([CH3:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:19][cH:18]1.OB(O)[c:10]1[c:11]([O:12][CH3:13])[cH:14][cH:15][cH:16][cH:17]1>Cc1ccccc1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH3:8])[c:9](-[c:10]2[c:11]([O:12][CH3:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "hhpo22urczovwfll03x2qx4y",
"inchikey": "CSLLUENGKLFGJX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccccc2OC)c(C)c1"
},
"children": [
{
"id": "cmisbzwtn00jzzfddddjajtuw",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "fcx9gtyo4tx5paubf01i66l9",
"parentId": "cmisbzwtn00jwzfddjd19187p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fcx9gtyo4tx5paubf01i66l9",
"inchikey": "GTZTYNPAPQKIIR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Br)c(C)c1"
},
"children": []
},
{
"id": "cmisbzwtn00k0zfdd4mkdqxe6",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "jfqa48qjx33076wdnr181i6z",
"parentId": "cmisbzwtn00jwzfddjd19187p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jfqa48qjx33076wdnr181i6z",
"inchikey": "ROEQGIFOWRQYHD-UHFFFAOYSA-N",
"smiles": "COc1ccccc1B(O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwtn00jvzfddx2wuyaqh",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "a5g451cg7xpii2ujr14qwmnt",
"parentId": "cmisbzwtm00jtzfddn8vxi7cn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0225;1361063\",\"rsmi\":\"[N:1]#[C:2][c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1.[NH2:3][OH:4]>CCO>[NH2:1][C:2](=[N:3][OH:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "a5g451cg7xpii2ujr14qwmnt",
"inchikey": "KGHGHEPVWUOJAZ-UHFFFAOYSA-N",
"smiles": "N/C(=N\\O)c1ccccc1OC(F)(F)F"
},
"children": [
{
"id": "cmisbzwtn00jxzfddm3hlp6mj",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "xfzdb8d99mcbe2j0f6hpi6eq",
"parentId": "cmisbzwtn00jvzfddx2wuyaqh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xfzdb8d99mcbe2j0f6hpi6eq",
"inchikey": "ACNBBQGAWMHXLA-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1OC(F)(F)F"
},
"children": []
},
{
"id": "cmisbzwtn00jyzfddh9uyf91l",
"routeId": "cmisbzwtm00jszfdd8v0pfxnv",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzwtn00jvzfddx2wuyaqh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}