Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl
InChiKey
JPHIICNMOUSOQQ-UHFFFAOYSA-N
Route Content Hash
bde6a4502b03d37306dc6efe423b87b66549a8d5b917153618b6df4281816bbf
Route Signature
729adfe3d6f94a25354937161959977aa87367f6a6ec930aa3b84c5f7e076f5a
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": "cmisc07rz00w45idduw3t8286",
"signature": "729adfe3d6f94a25354937161959977aa87367f6a6ec930aa3b84c5f7e076f5a",
"contentHash": "bde6a4502b03d37306dc6efe423b87b66549a8d5b917153618b6df4281816bbf",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07rz00w35iddqltayb6q",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02882",
"moleculeId": "du1nriph33w3jtf4qammf5xy",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "du1nriph33w3jtf4qammf5xy",
"inchikey": "JPHIICNMOUSOQQ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07rz00w55iddpyxa26pj",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "du1nriph33w3jtf4qammf5xy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258954A1;0296;1282519\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:15]1[cH:14][c:13]([C:11]([c:10]2[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:18]2)=[O:12])[cH:17][cH:16]1>CO.[Na+].O>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][nH:15][cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
"id": "du1nriph33w3jtf4qammf5xy",
"inchikey": "JPHIICNMOUSOQQ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2cc[nH]c2)ccc1Cl"
},
"children": [
{
"id": "cmisc07rz00w65iddk6ctv2w6",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "kdwzkzny2eqiw19ribd6tdkd",
"parentId": "cmisc07rz00w55iddpyxa26pj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258954A1;0295;1282518\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:27]1)=[O:12].[cH:13]1[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1>ClCCl.[Al+3].Cl.Cl.Cl>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[c:13]2[cH:14][n:15]([S:16](=[O:17])(=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1\"}",
"molecule": {
"id": "kdwzkzny2eqiw19ribd6tdkd",
"inchikey": "SBYQAXDOBQVLDJ-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)ccc1Cl"
},
"children": [
{
"id": "cmisc07s000w75iddneza23iz",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "bqo38gyktjw4w33m2l408ny9",
"parentId": "cmisc07rz00w65iddk6ctv2w6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258954A1;0096;1282470\",\"rsmi\":\"O=S(Cl)[Cl:13].O[C:11]([c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:14]1)=[O:12]>CCCCCC>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([Cl:7])[cH:8][cH:9][c:10]([C:11](=[O:12])[Cl:13])[cH:14]1\"}",
"molecule": {
"id": "bqo38gyktjw4w33m2l408ny9",
"inchikey": "SCYSJFKWFQZRJW-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl"
},
"children": [
{
"id": "cmisc07s000w95iddo0hl2v3l",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "alfimw7c52882vst7hpgsiey",
"parentId": "cmisc07s000w75iddneza23iz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "alfimw7c52882vst7hpgsiey",
"inchikey": "FHQAWINGVCDTTG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cc(C(=O)O)ccc1Cl"
},
"children": []
},
{
"id": "cmisc07s000wa5iddkcvz3r1j",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc07s000w75iddneza23iz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc07s000w85iddhunhiz6x",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "ok7rdmonmoakmovb8cbvh93q",
"parentId": "cmisc07rz00w65iddk6ctv2w6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258954A1;0294;1282517\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1.[nH:10]1[cH:11][cH:12][cH:13][cH:14]1>ClCCl.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[n:10]1[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "ok7rdmonmoakmovb8cbvh93q",
"inchikey": "PPPXRIUHKCOOMU-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccccc1)n1cccc1"
},
"children": [
{
"id": "cmisc07s000wb5iddr4gufiz8",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "hwi42jl6mj55r02m3fwao26w",
"parentId": "cmisc07s000w85iddhunhiz6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hwi42jl6mj55r02m3fwao26w",
"inchikey": "CSKNSYBAZOQPLR-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccccc1"
},
"children": []
},
{
"id": "cmisc07s000wc5idd2uptxf0p",
"routeId": "cmisc07rz00w45idduw3t8286",
"moleculeId": "ox7ktvrgxb0v1u3sqtoalh8r",
"parentId": "cmisc07s000w85iddhunhiz6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ox7ktvrgxb0v1u3sqtoalh8r",
"inchikey": "KAESVJOAVNADME-UHFFFAOYSA-N",
"smiles": "c1cc[nH]c1"
},
"children": []
}
]
}
]
}
]
}
}