Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1
InChiKey
HTSJFBCHSBICTK-XYOKQWHBSA-N
Route Content Hash
b91c99fe8651a46fb070113ef3d58b3bd0f3e640eb9b99d601188eb4388ed448
Route Signature
7c0bdcc811a32d45d8ff2c503094319f1f1a089c8d064c59c590ef0d137e7cae
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": "cmisc07l3008e5iddmuo8tcv8",
"signature": "7c0bdcc811a32d45d8ff2c503094319f1f1a089c8d064c59c590ef0d137e7cae",
"contentHash": "b91c99fe8651a46fb070113ef3d58b3bd0f3e640eb9b99d601188eb4388ed448",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07l3008d5iddp7r8cudm",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04244",
"moleculeId": "oyc9yplq5jw6qal13ym7dqkt",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "oyc9yplq5jw6qal13ym7dqkt",
"inchikey": "HTSJFBCHSBICTK-XYOKQWHBSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07l4008f5idd921g7xmm",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "oyc9yplq5jw6qal13ym7dqkt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040242659A1;0491;209253\",\"rsmi\":\"Cl[CH2:20][c:21]1[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]2[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]2)[n:35]1.[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:36][cH:37]1>[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]3[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]3)[n:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "oyc9yplq5jw6qal13ym7dqkt",
"inchikey": "HTSJFBCHSBICTK-XYOKQWHBSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1"
},
"children": [
{
"id": "cmisc07l4008g5iddntawps69",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "ls7mrdafqxolo8uicld661rx",
"parentId": "cmisc07l4008f5idd921g7xmm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040242659A1;0331;209220\",\"rsmi\":\"[CH3:1][S:2][CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1.OS(O[OH:4])=[O:3]>CO.O.[K+].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "ls7mrdafqxolo8uicld661rx",
"inchikey": "WYVRPWXXMIPOGK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(O)cc1"
},
"children": [
{
"id": "cmisc07l4008i5idd7zj22cy0",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "eqmqh7f7q721t7ytklydyhe9",
"parentId": "cmisc07l4008g5iddntawps69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eqmqh7f7q721t7ytklydyhe9",
"inchikey": "ANLGGFYYRQNXNP-UHFFFAOYSA-N",
"smiles": "CSCc1nccn1CCCCc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisc07l4008j5iddzgh52kzl",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc07l4008g5iddntawps69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
},
{
"id": "cmisc07l4008h5idd8dwc8svd",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "qro86a24hslcdalfyuc1s1ct",
"parentId": "cmisc07l4008f5idd921g7xmm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040242659A1;0335;209221\",\"rsmi\":\"O=[C:12]([CH2:13][Cl:14])[CH2:15]Cl.[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[C:10]([NH2:11])=[O:16])[cH:17]1>>[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[c:10]2[n:11][c:12]([CH2:13][Cl:14])[cH:15][o:16]2)[cH:17]1\"}",
"molecule": {
"id": "qro86a24hslcdalfyuc1s1ct",
"inchikey": "RUNSXGULWBZLQQ-DUXPYHPUSA-N",
"smiles": "Fc1cc(/C=C/c2nc(CCl)co2)ccc1Cl"
},
"children": [
{
"id": "cmisc07l4008k5iddlo2bpf15",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "tlgc9a0lq40cfd9k9qqfwuza",
"parentId": "cmisc07l4008h5idd8dwc8svd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tlgc9a0lq40cfd9k9qqfwuza",
"inchikey": "JLWGXKHMXARXLS-DUXPYHPUSA-N",
"smiles": "NC(=O)/C=C/c1ccc(Cl)c(F)c1"
},
"children": []
},
{
"id": "cmisc07l4008l5iddzo8d8w82",
"routeId": "cmisc07l3008e5iddmuo8tcv8",
"moleculeId": "mh0fqrplvk0ek37ovxtb9rvd",
"parentId": "cmisc07l4008h5idd8dwc8svd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mh0fqrplvk0ek37ovxtb9rvd",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"children": []
}
]
}
]
}
}