Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1
InChiKey
OJAWDLHUANBZRO-UHFFFAOYSA-N
Route Content Hash
04226ddf4e79c374ede69283d041b9794f4d874d16d75302bfe31d06192aaaa5
Route Signature
0be0c166a7e3682417258b543a23c79f9f69439c832b7acee28fb184141a0faa
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": "cmisc0a3x00tw7qdddcw9lnf6",
"signature": "0be0c166a7e3682417258b543a23c79f9f69439c832b7acee28fb184141a0faa",
"contentHash": "04226ddf4e79c374ede69283d041b9794f4d874d16d75302bfe31d06192aaaa5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3x00tv7qdddn0rivdw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04275",
"moleculeId": "nvwe6s8zhltma4pk0eczthzd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nvwe6s8zhltma4pk0eczthzd",
"inchikey": "OJAWDLHUANBZRO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3y00tx7qddjmpsp8fe",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "nvwe6s8zhltma4pk0eczthzd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161340A1;0130;587443\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[NH:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[N:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][c:11](-[c:12]3[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]2[CH2:22][CH:23]2[CH2:24][CH2:25][CH2:26]2)[CH2:27]1\"}",
"molecule": {
"id": "nvwe6s8zhltma4pk0eczthzd",
"inchikey": "OJAWDLHUANBZRO-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"children": [
{
"id": "cmisc0a3y00ty7qdd1jzkt49r",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a3y00tx7qddjmpsp8fe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a3y00tz7qddasl5baui",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "qdgcszf1bt7h3bhb8zdzvwvq",
"parentId": "cmisc0a3y00tx7qddjmpsp8fe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161340A1;0127;587442\",\"rsmi\":\"CC(C)(C)OC(=O)[N:16]1[CH2:15][CH2:14][c:13]2[c:12]([cH:11][c:3](-[c:4]3[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]3)[c:2](=[O:1])[n:18]2[CH2:19][CH:20]2[CH2:21][CH2:22][CH2:23]2)[CH2:17]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[c:2]1[c:3](-[c:4]2[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]2)[cH:11][c:12]2[c:13]([n:18]1[CH2:19][CH:20]1[CH2:21][CH2:22][CH2:23]1)[CH2:14][CH2:15][NH:16][CH2:17]2\"}",
"molecule": {
"id": "qdgcszf1bt7h3bhb8zdzvwvq",
"inchikey": "RUFDFOXYIGFSNK-UHFFFAOYSA-N",
"smiles": "O=c1c(-c2cccc(Cl)c2)cc2c(n1CC1CCC1)CCNC2"
},
"children": [
{
"id": "cmisc0a3y00u07qddbsopyq20",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "ahzx20jtmk8qigpggt3ktw7u",
"parentId": "cmisc0a3y00tz7qddasl5baui",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080161340A1;0124;587441\",\"rsmi\":\"Br[c:14]1[cH:13][c:12]2[c:11]([n:24]([CH2:25][CH:26]3[CH2:27][CH2:28][CH2:29]3)[c:22]1=[O:23])[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30]2.OB(O)[c:15]1[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]1>C1CCOC1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([cH:13][c:14](-[c:15]3[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]3)[c:22](=[O:23])[n:24]2[CH2:25][CH:26]2[CH2:27][CH2:28][CH2:29]2)[CH2:30]1\"}",
"molecule": {
"id": "ahzx20jtmk8qigpggt3ktw7u",
"inchikey": "BKSUKOOCIQIVKR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2CC2CCC2)C1"
},
"children": [
{
"id": "cmisc0a3y00u17qdd9ifh4dxq",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "kiqp0vv8jkcfzbxepvvlmm7x",
"parentId": "cmisc0a3y00u07qddbsopyq20",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kiqp0vv8jkcfzbxepvvlmm7x",
"inchikey": "FBWRYRDZOJLMKF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(cc(Br)c(=O)n2CC2CCC2)C1"
},
"children": []
},
{
"id": "cmisc0a3y00u27qddulhe4l0g",
"routeId": "cmisc0a3x00tw7qdddcw9lnf6",
"moleculeId": "pgk08ohuy4gov76tgc23tt3k",
"parentId": "cmisc0a3y00u07qddbsopyq20",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pgk08ohuy4gov76tgc23tt3k",
"inchikey": "SDEAGACSNFSZCU-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}