Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1
InChiKey
SDENUICKKROWCC-UHFFFAOYSA-N
Route Content Hash
720f951f43fe074c4348d5842afa18894717a52db8e2cc57c8968606191c383e
Route Signature
ddea09bd70d8efd107fe2b5632b354d7b2fbbb6d31d5632d46689db299384910
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": "cmisbzwrg00byzfddqnksuj4q",
"signature": "ddea09bd70d8efd107fe2b5632b354d7b2fbbb6d31d5632d46689db299384910",
"contentHash": "720f951f43fe074c4348d5842afa18894717a52db8e2cc57c8968606191c383e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwrg00bxzfddf344v90h",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-05610",
"moleculeId": "dxg1onw6s2aj3oely0ovg3ax",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dxg1onw6s2aj3oely0ovg3ax",
"inchikey": "SDENUICKKROWCC-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrg00bzzfdd4x2hig8j",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "dxg1onw6s2aj3oely0ovg3ax",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0577;1361143\",\"rsmi\":\"O=[C:8](O)[c:9]1[cH:10][c:11]([CH3:12])[c:13]([N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][cH:21]1.[CH3:1][O:2][c:3]1[c:4]([C:5](=[N:6][OH:7])[NH2:22])[cH:23][cH:24][cH:25][cH:26]1>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[n:6][o:7][c:8](-[c:9]3[cH:10][c:11]([CH3:12])[c:13]([N:14]4[CH2:15][CH2:16][O:17][CH2:18][CH2:19]4)[cH:20][cH:21]3)[n:22]2)[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "dxg1onw6s2aj3oely0ovg3ax",
"inchikey": "SDENUICKKROWCC-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1"
},
"children": [
{
"id": "cmisbzwrg00c0zfddrc3gctr3",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "g4krw3mrm66ps9sxwkquflwh",
"parentId": "cmisbzwrg00bzzfdd4x2hig8j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0222;1361062\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][cH:10][cH:11][cH:12]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "g4krw3mrm66ps9sxwkquflwh",
"inchikey": "NFAJEYBUPFIZNQ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1/C(N)=N/O"
},
"children": [
{
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"moleculeId": "qdsyl0638lfw8poaxpvn8qqq",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdsyl0638lfw8poaxpvn8qqq",
"inchikey": "FSTPMFASNVISBU-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C#N"
},
"children": []
},
{
"id": "cmisbzwrh00c3zfddmeouezwx",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzwrg00c0zfddrc3gctr3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisbzwrg00c1zfddaah5efyv",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "puujhvqw9oereroiec2wleoe",
"parentId": "cmisbzwrg00bzzfdd4x2hig8j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0343;1361095\",\"rsmi\":\"C[O:15][C:13]([c:12]1[cH:11][cH:10][c:3]([N:4]2[CH2:5][CH2:6][O:7][CH2:8][CH2:9]2)[c:2]([CH3:1])[cH:16]1)=[O:14]>C1CCOC1.O.[Li+].O>[CH3:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][O:7][CH2:8][CH2:9]2)[cH:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[cH:16]1\"}",
"molecule": {
"id": "puujhvqw9oereroiec2wleoe",
"inchikey": "WFJKSKWRBZDCKE-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)ccc1N1CCOCC1"
},
"children": [
{
"id": "cmisbzwrh00c4zfddft9py6tl",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "huri0f6uuljxvsg0iu279ka0",
"parentId": "cmisbzwrg00c1zfddaah5efyv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0341;1361094\",\"rsmi\":\"Br[c:9]1[c:7]([CH3:8])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][cH:16]1.[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>C1COCCO1.CC(=O)O.CC(=O)O.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([CH3:8])[c:9]([N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "huri0f6uuljxvsg0iu279ka0",
"inchikey": "PUWGRZKIWMAQQD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(N2CCOCC2)c(C)c1"
},
"children": [
{
"id": "cmisbzwrh00c5zfdd2h482xg4",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzwrh00c4zfddft9py6tl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzwrh00c6zfdd7zl3h9ll",
"routeId": "cmisbzwrg00byzfddqnksuj4q",
"moleculeId": "fcx9gtyo4tx5paubf01i66l9",
"parentId": "cmisbzwrh00c4zfddft9py6tl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fcx9gtyo4tx5paubf01i66l9",
"inchikey": "GTZTYNPAPQKIIR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Br)c(C)c1"
},
"children": []
}
]
}
]
}
]
}
}