Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2
InChiKey
DTHURPHWVNPGPM-UHFFFAOYSA-N
Route Content Hash
cd285a00af26177489e0978c1a1f9d5223113885b914ec5e57f166e5dbfc0cf8
Route Signature
37d954e86ea1a76cf92220ade0e45db2841f47576d7487035aa4205571f53ca6
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ab901jp7qdd2uy1uduh",
"signature": "37d954e86ea1a76cf92220ade0e45db2841f47576d7487035aa4205571f53ca6",
"contentHash": "cd285a00af26177489e0978c1a1f9d5223113885b914ec5e57f166e5dbfc0cf8",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ab901jo7qdds1qeao2n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04119",
"moleculeId": "qrgwxztlzlg5ticznpg5mbe6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qrgwxztlzlg5ticznpg5mbe6",
"inchikey": "DTHURPHWVNPGPM-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aba01jq7qdd2gv5njtk",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "qrgwxztlzlg5ticznpg5mbe6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05691330;;389997\",\"rsmi\":\"O=[CH2:26].[CH3:1][c:2]1[c:3]([CH2:4][CH2:5][N:6]2[CH2:7][CH2:8][CH:9]([c:10]3[n:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[CH2:20][CH2:21]2)[c:22]2[c:23]([s:29]1)[CH2:24][NH:25][CH2:27][CH2:28]2>CCO.Cl.BC#N.[Na+]>[CH3:1][c:2]1[c:3]([CH2:4][CH2:5][N:6]2[CH2:7][CH2:8][CH:9]([c:10]3[n:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[CH2:20][CH2:21]2)[c:22]2[c:23]([s:29]1)[CH2:24][N:25]([CH3:26])[CH2:27][CH2:28]2\"}",
"molecule": {
"id": "qrgwxztlzlg5ticznpg5mbe6",
"inchikey": "DTHURPHWVNPGPM-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCN(C)C2"
},
"children": [
{
"id": "cmisc0abb01jr7qddnajxoy8p",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0aba01jq7qdd2gv5njtk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0abb01js7qddcy7xay7k",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "y126x1xr07njkowobt8lu87z",
"parentId": "cmisc0aba01jq7qdd2gv5njtk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05691330;;389986\",\"rsmi\":\"CC(=O)[N:25]1[CH2:24][c:23]2[c:22]([c:3]([CH2:4][CH2:5][N:6]3[CH2:7][CH2:8][CH:9]([c:10]4[n:11][o:12][c:13]5[c:14]4[cH:15][cH:16][c:17]([F:18])[cH:19]5)[CH2:20][CH2:21]3)[c:2]([CH3:1])[s:28]2)[CH2:27][CH2:26]1>O.O=S(=O)(O)O>[CH3:1][c:2]1[c:3]([CH2:4][CH2:5][N:6]2[CH2:7][CH2:8][CH:9]([c:10]3[n:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[CH2:20][CH2:21]2)[c:22]2[c:23]([s:28]1)[CH2:24][NH:25][CH2:26][CH2:27]2\"}",
"molecule": {
"id": "y126x1xr07njkowobt8lu87z",
"inchikey": "KLWYJWUJHCTRFA-UHFFFAOYSA-N",
"smiles": "Cc1sc2c(c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCNC2"
},
"children": [
{
"id": "cmisc0abb01jt7qddzt5x78po",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "pnu85qu0c1q1ytijotmz5wde",
"parentId": "cmisc0abb01js7qddcy7xay7k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05691330;;389985\",\"rsmi\":\"Br[CH2:15][CH2:14][c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2.[NH:16]1[CH2:17][CH2:18][CH:19]([c:20]2[n:21][o:22][c:23]3[c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29]3)[CH2:30][CH2:31]1>CN(C)C=O.Cc1ccccc1.Cl.O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][N:16]2[CH2:17][CH2:18][CH:19]([c:20]3[n:21][o:22][c:23]4[c:24]3[cH:25][cH:26][c:27]([F:28])[cH:29]4)[CH2:30][CH2:31]2)[CH2:9]1\"}",
"molecule": {
"id": "pnu85qu0c1q1ytijotmz5wde",
"inchikey": "IZQKUSREUNRFLA-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCN2CCC(c3noc4cc(F)ccc34)CC2)C1"
},
"children": [
{
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"parentId": "cmisc0abb01jt7qddzt5x78po",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05691330;;389984\",\"rsmi\":\"O=[C:14]([c:13]1[c:7]2[c:8]([s:10][c:11]1[CH3:12])[CH2:9][N:4]([C:2]([CH3:1])=[O:3])[CH2:5][CH2:6]2)[CH2:15][Br:16]>CC[SiH](CC)CC.O.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][c:7]2[c:8]([s:10][c:11]([CH3:12])[c:13]2[CH2:14][CH2:15][Br:16])[CH2:9]1\"}",
"molecule": {
"id": "blkxp2lnnoowjo6ggozct0xj",
"inchikey": "AIIAMZXJMUJIML-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2c(sc(C)c2CCBr)C1"
},
"children": [
{
"id": "cmisc0abc01jw7qddr6vjo9q5",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "rdq0muoxk0313fxv71rl33gi",
"parentId": "cmisc0abc01ju7qdd1bovtm4g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rdq0muoxk0313fxv71rl33gi",
"inchikey": "FCJXPFKDTOTIMM-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCc2c(sc(C)c2C(=O)CBr)C1"
},
"children": []
}
]
},
{
"id": "cmisc0abc01jv7qddi8u2vvul",
"routeId": "cmisc0ab901jp7qdd2uy1uduh",
"moleculeId": "qr1n4nmorfziy0qdzrgmv7fg",
"parentId": "cmisc0abb01jt7qddzt5x78po",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qr1n4nmorfziy0qdzrgmv7fg",
"inchikey": "MRMGJMGHPJZSAE-UHFFFAOYSA-N",
"smiles": "Fc1ccc2c(C3CCNCC3)noc2c1"
},
"children": []
}
]
}
]
}
]
}
}