Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChiKey
OSQWRZICKAOBFA-NSHDSACASA-N
Route Content Hash
a52c3d5d78b145f619bd27a1865498f9220a3e4f7c81f0be71e6108e60db41f7
Route Signature
3ba952ad1ea8fccf382ac21ba5e7d2bd11271aa3b286d8a87bf557baa3d36aac
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": "cmisc07vx01bc5iddaeh10wiv",
"signature": "3ba952ad1ea8fccf382ac21ba5e7d2bd11271aa3b286d8a87bf557baa3d36aac",
"contentHash": "a52c3d5d78b145f619bd27a1865498f9220a3e4f7c81f0be71e6108e60db41f7",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vw01bb5iddbl70lmd2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05135",
"moleculeId": "ucllnr4hsuz055d3hsxnvym5",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ucllnr4hsuz055d3hsxnvym5",
"inchikey": "OSQWRZICKAOBFA-NSHDSACASA-N",
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vx01bd5iddkwvhqpiz",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "ucllnr4hsuz055d3hsxnvym5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06667404B2;;631643\",\"rsmi\":\"C[O:16][C:14]([C@@H:13]([NH:12][C:10]([N:8]([CH2:7][c:6]1[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[s:21][cH:20]1)[CH3:9])=[O:11])[CH:17]([CH3:18])[CH3:19])=[O:15]>C1CCOC1.Cl.O>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([CH2:7][N:8]([CH3:9])[C:10](=[O:11])[NH:12][C@H:13]([C:14](=[O:15])[OH:16])[CH:17]([CH3:18])[CH3:19])[cH:20][s:21]1\"}",
"molecule": {
"id": "ucllnr4hsuz055d3hsxnvym5",
"inchikey": "OSQWRZICKAOBFA-NSHDSACASA-N",
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1"
},
"children": [
{
"id": "cmisc07vx01be5iddg8w5r9vi",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "rpty44ye2xu5g6vjbnrndj94",
"parentId": "cmisc07vx01bd5iddkwvhqpiz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06667404B2;;631581\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:7]([NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH:20]([CH3:21])[CH3:22])=[O:8])cc1.[NH:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1>C1CCOC1.CCN(CC)CC.CN(C)c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[N:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1)[CH:20]([CH3:21])[CH3:22]\"}",
"molecule": {
"id": "rpty44ye2xu5g6vjbnrndj94",
"inchikey": "WMOQPDKCUZISQT-LBPRGKRZSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C"
},
"children": [
{
"id": "cmisc07vx01bf5iddilklcvbb",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "vvqt2rglf6yu566mkdkjho4e",
"parentId": "cmisc07vx01be5iddg8w5r9vi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06667404B2;;631579\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1.[CH3:1][NH2:2]>Cl.O>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1\"}",
"molecule": {
"id": "vvqt2rglf6yu566mkdkjho4e",
"inchikey": "HWSFABGWAXURNG-UHFFFAOYSA-N",
"smiles": "CNCc1csc(C(C)C)n1"
},
"children": [
{
"id": "cmisc07vy01bh5iddcslcv8kv",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "zjrisl2pcek7lg3cnnxph3r8",
"parentId": "cmisc07vx01bf5iddilklcvbb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjrisl2pcek7lg3cnnxph3r8",
"inchikey": "YGTDRZIMYRYHHD-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(CCl)cs1"
},
"children": []
},
{
"id": "cmisc07vy01bi5iddd3k7hgdj",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc07vx01bf5iddilklcvbb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
},
{
"id": "cmisc07vx01bg5iddahz70328",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "fvsbqgp3s6nt1o9zcau34w9l",
"parentId": "cmisc07vx01be5iddg8w5r9vi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06667404B2;;631580\",\"rsmi\":\"Cl[C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH:19]([CH3:20])[CH3:21]>CN1CCOCC1.Cl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1)[CH:19]([CH3:20])[CH3:21]\"}",
"molecule": {
"id": "fvsbqgp3s6nt1o9zcau34w9l",
"inchikey": "HMDFMFXSUVWFSQ-NSHDSACASA-N",
"smiles": "COC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C"
},
"children": [
{
"id": "cmisc07vy01bj5iddxioa61b4",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "k67hg6nez49ag3h0iwzxpm45",
"parentId": "cmisc07vx01bg5iddahz70328",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k67hg6nez49ag3h0iwzxpm45",
"inchikey": "CEMZBWPSKYISTN-YFKPBYRVSA-N",
"smiles": "COC(=O)[C@@H](N)C(C)C"
},
"children": []
},
{
"id": "cmisc07vy01bk5idd07k9oehw",
"routeId": "cmisc07vx01bc5iddaeh10wiv",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc07vx01bg5iddahz70328",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
]
}
}