Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1ccc2c(c1)CCC(CN1CCCC1)N2
InChiKey
QQJHSDDFFASXDO-UHFFFAOYSA-N
Route Content Hash
0937aa12f741e9d351d905ad237bec75eef1ca1427d3399cabbb8ad4b6bcbc18
Route Signature
00d934c6d54bcc1ef47e7e3a7a98972f761d7cb8efbf1eb47edff69cc1ea42b8
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": "cmisbzzz1016o19ddaxuti2d7",
"signature": "00d934c6d54bcc1ef47e7e3a7a98972f761d7cb8efbf1eb47edff69cc1ea42b8",
"contentHash": "0937aa12f741e9d351d905ad237bec75eef1ca1427d3399cabbb8ad4b6bcbc18",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cw200qza8ddjmh6t28d",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07725",
"moleculeId": "z5oxrvwvi3wibn10tncb3wjb",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "z5oxrvwvi3wibn10tncb3wjb",
"inchikey": "QQJHSDDFFASXDO-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzz1016p19ddvkuefee9",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "z5oxrvwvi3wibn10tncb3wjb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;1341;677677\",\"rsmi\":\"[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1>CC(=O)O.[Na+].O>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:16]([cH:17]1)[CH2:15][CH2:14][CH:7]([CH2:8][N:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1)[NH:6]2\"}",
"molecule": {
"id": "z5oxrvwvi3wibn10tncb3wjb",
"inchikey": "QQJHSDDFFASXDO-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)CCC(CN1CCCC1)N2"
},
"children": [
{
"id": "cmisbzzz1016q19ddawcsf0kw",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "dhnmj7j0hfqw0ukcqimhcfy7",
"parentId": "cmisbzzz1016p19ddvkuefee9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;1325;677675\",\"rsmi\":\"Br[CH2:8][c:7]1[n:6][c:5]2[cH:4][cH:3][c:2]([Br:1])[cH:17][c:16]2[cH:15][cH:14]1.[NH:9]1[CH2:10][CH2:11][CH2:12][CH2:13]1>CC#N.O=C(O)O.[K+].[K+]>[Br:1][c:2]1[cH:3][cH:4][c:5]2[n:6][c:7]([CH2:8][N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15][c:16]2[cH:17]1\"}",
"molecule": {
"id": "dhnmj7j0hfqw0ukcqimhcfy7",
"inchikey": "PNPMULYBJGKOLN-UHFFFAOYSA-N",
"smiles": "Brc1ccc2nc(CN3CCCC3)ccc2c1"
},
"children": [
{
"id": "cmisbzzz2016r19ddxsrum9ji",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "raygo4z42kwui8hjq6sb514z",
"parentId": "cmisbzzz1016q19ddawcsf0kw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;1320;677674\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[Br:1][CH2:2][c:3]1[n:4][c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2[cH:12][cH:13]1\"}",
"molecule": {
"id": "raygo4z42kwui8hjq6sb514z",
"inchikey": "FQOXBKKVJJQTEW-UHFFFAOYSA-N",
"smiles": "BrCc1ccc2cc(Br)ccc2n1"
},
"children": [
{
"id": "cmisbzzz2016t19dd7s1nzcv9",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "ie75htl23cwllv1a7gkcpinm",
"parentId": "cmisbzzz2016r19ddxsrum9ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ie75htl23cwllv1a7gkcpinm",
"inchikey": "SQRYQSKJZVQJAY-UHFFFAOYSA-N",
"smiles": "Cc1ccc2cc(Br)ccc2n1"
},
"children": []
},
{
"id": "cmisbzzz2016u19dd0fym2xof",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzz2016r19ddxsrum9ji",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzz2016s19ddpn38h891",
"routeId": "cmisbzzz1016o19ddaxuti2d7",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzzz1016q19ddawcsf0kw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
}
]
}
]
}
}