Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1C#Cc1cccc(O)c1
InChiKey
SVMLYKHAYXQKMH-UHFFFAOYSA-N
Route Content Hash
ce187b67efac627e9c9323b8a5e33d2030911366e3bf999b989acdfd1a8d546f
Route Signature
48cc7a85d426584083ed271fc95e8e71d8bcdd20485c1aae83dd2a13d61b26e9
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": "cmisc07mc00cb5iddgxbqyubp",
"signature": "48cc7a85d426584083ed271fc95e8e71d8bcdd20485c1aae83dd2a13d61b26e9",
"contentHash": "ce187b67efac627e9c9323b8a5e33d2030911366e3bf999b989acdfd1a8d546f",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mc00ca5idddxuwni67",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09311",
"moleculeId": "sou9hg749jt6spsynbekd92o",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "sou9hg749jt6spsynbekd92o",
"inchikey": "SVMLYKHAYXQKMH-UHFFFAOYSA-N",
"smiles": "Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1C#Cc1cccc(O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07md00cc5idduvviat28",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "sou9hg749jt6spsynbekd92o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178756A1;0258;1239523\",\"rsmi\":\"Br[c:5]1[cH:4][n:3][c:2]([NH2:1])[c:22]([C:23]#[C:24][c:25]2[cH:26][cH:27][cH:28][c:29]([OH:30])[cH:31]2)[n:21]1.CC1(C)OB([c:6]2[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][cH:20]2)OC1(C)C>CC#N.CC(C)(C)[PH]([Pd][PH](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCOC(C)=O.Cl.O.O=P(O)(O)O.[K+].[K+].[K+]>[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][cH:20]2)[n:21][c:22]1[C:23]#[C:24][c:25]1[cH:26][cH:27][cH:28][c:29]([OH:30])[cH:31]1\"}",
"molecule": {
"id": "sou9hg749jt6spsynbekd92o",
"inchikey": "SVMLYKHAYXQKMH-UHFFFAOYSA-N",
"smiles": "Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1C#Cc1cccc(O)c1"
},
"children": [
{
"id": "cmisc07md00cd5idd41k4qzme",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "de3ui3lekp470lt771dun3d3",
"parentId": "cmisc07md00cc5idduvviat28",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178756A1;0256;1239522\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[cH:19][cH:20]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:22]([CH3:23])([CH3:24])[O:21]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.O.[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[cH:19][cH:20]2)[O:21][C:22]1([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "de3ui3lekp470lt771dun3d3",
"inchikey": "GDIMKNLEQBCRSO-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(S(=O)(=O)C3CCOCC3)cc2)OC1(C)C"
},
"children": [
{
"id": "cmisc07md00cf5iddbd5ucbx2",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07md00cd5idd41k4qzme",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07md00cg5idd97p5jip9",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "ojgt49z1b9fklnegyw4ga87v",
"parentId": "cmisc07md00cd5idd41k4qzme",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojgt49z1b9fklnegyw4ga87v",
"inchikey": "KNDGEIZUOQKMHB-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccc(Br)cc1)C1CCOCC1"
},
"children": []
}
]
},
{
"id": "cmisc07md00ce5iddm1bek89i",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "p0u3wgs83bxj7rtydh1q9ttj",
"parentId": "cmisc07md00cc5idduvviat28",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120178756A1;0233;1239516\",\"rsmi\":\"Br[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1.[CH:9]#[C:10][c:11]1[cH:12][cH:13][cH:14][c:15]([OH:16])[cH:17]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O.Cl.[Cu]I.[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1[C:9]#[C:10][c:11]1[cH:12][cH:13][cH:14][c:15]([OH:16])[cH:17]1\"}",
"molecule": {
"id": "p0u3wgs83bxj7rtydh1q9ttj",
"inchikey": "ZRMDLRJBDWCYJA-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1C#Cc1cccc(O)c1"
},
"children": [
{
"id": "cmisc07md00ch5idda87joldp",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "fdm2njeeyb6qfg2hsp16x6sf",
"parentId": "cmisc07md00ce5iddm1bek89i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fdm2njeeyb6qfg2hsp16x6sf",
"inchikey": "AODMJIOEGCBUQL-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(O)c1"
},
"children": []
},
{
"id": "cmisc07me00ci5iddl9pletkv",
"routeId": "cmisc07mc00cb5iddgxbqyubp",
"moleculeId": "fzmphd2w0oj0mtz5l983f65j",
"parentId": "cmisc07md00ce5iddm1bek89i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fzmphd2w0oj0mtz5l983f65j",
"inchikey": "DTLBKXRFWUERQN-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1Br"
},
"children": []
}
]
}
]
}
}