Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cccc(C)n1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChiKey
ZJOGALLVDVNTFK-UHFFFAOYSA-N
Route Content Hash
eb63d48c37e0799fe10f92f960155b4080d6d934ea9d672f2d2cb70267ff4387
Route Signature
de0ee97ac7bdba120a9382d7c362ee88751bbaeb8087c922533bf3ee47c24203
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": "cmisbzwsu00h6zfddy6j0h9b1",
"signature": "de0ee97ac7bdba120a9382d7c362ee88751bbaeb8087c922533bf3ee47c24203",
"contentHash": "eb63d48c37e0799fe10f92f960155b4080d6d934ea9d672f2d2cb70267ff4387",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwsu00h5zfddalimfu47",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00909",
"moleculeId": "myphqmwa56culmuq8fpsyq2h",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "myphqmwa56culmuq8fpsyq2h",
"inchikey": "ZJOGALLVDVNTFK-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cccc(C)n1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwsv00h7zfddsduj4kgv",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "myphqmwa56culmuq8fpsyq2h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0772;507726\",\"rsmi\":\"O[C:12](=[O:13])[CH2:14][N:15]([c:16]1[cH:17][cH:18][c:19]2[n:20][cH:21][cH:22][cH:23][c:24]2[cH:25]1)[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][c:32]([C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38]1.[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][cH:10][cH:11]1>>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][cH:10][cH:11]1)[C:12](=[O:13])[CH2:14][N:15]([c:16]1[cH:17][cH:18][c:19]2[n:20][cH:21][cH:22][cH:23][c:24]2[cH:25]1)[S:26](=[O:27])(=[O:28])[c:29]1[cH:30][cH:31][c:32]([C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38]1\"}",
"molecule": {
"id": "myphqmwa56culmuq8fpsyq2h",
"inchikey": "ZJOGALLVDVNTFK-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cccc(C)n1)C(=O)CN(c1ccc2ncccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisbzwsw00h8zfddzb1vfxb2",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "i1nid86o255av59gpsf0tuwt",
"parentId": "cmisbzwsv00h7zfddsduj4kgv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0646;507685\",\"rsmi\":\"CC(C)(C)[O:16][C:14]([CH2:13]Br)=[O:15].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:17]2[cH:18][cH:19][c:20]3[n:21][cH:22][cH:23][cH:24][c:25]3[cH:26]2)[cH:27][cH:28]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[N:12]([CH2:13][C:14](=[O:15])[OH:16])[c:17]2[cH:18][cH:19][c:20]3[n:21][cH:22][cH:23][cH:24][c:25]3[cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "i1nid86o255av59gpsf0tuwt",
"inchikey": "NOBOFWNTUFFYNE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)O)c2ccc3ncccc3c2)cc1"
},
"children": [
{
"id": "cmisbzwsw00hazfddmvbark4i",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisbzwsw00h8zfddzb1vfxb2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisbzwsw00hbzfddgvlilqiu",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "a6lezgb7bhxdk07w1stxp0fw",
"parentId": "cmisbzwsw00h8zfddzb1vfxb2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0517;507643\",\"rsmi\":\"Cl[S:9]([c:8]1[cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:24][cH:23]1)(=[O:10])=[O:11].[NH2:12][c:13]1[cH:14][cH:15][c:16]2[n:17][cH:18][cH:19][cH:20][c:21]2[cH:22]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([S:9](=[O:10])(=[O:11])[NH:12][c:13]2[cH:14][cH:15][c:16]3[n:17][cH:18][cH:19][cH:20][c:21]3[cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "a6lezgb7bhxdk07w1stxp0fw",
"inchikey": "ZFONQODCKGDKRP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3ncccc3c2)cc1"
},
"children": [
{
"id": "cmisbzwsw00hezfddy1l055us",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "fm357dx5oipqoopi17nwxf3m",
"parentId": "cmisbzwsw00hbzfddgvlilqiu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fm357dx5oipqoopi17nwxf3m",
"inchikey": "YEZADZMMVHWFIY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisbzwsw00hfzfddb79i4gur",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "yczzyolqxrg6iuppe1l2n3dr",
"parentId": "cmisbzwsw00hbzfddgvlilqiu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yczzyolqxrg6iuppe1l2n3dr",
"inchikey": "RJSRSRITMWVIQT-UHFFFAOYSA-N",
"smiles": "Nc1ccc2ncccc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwsw00h9zfdd4mzunb81",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "opidr0cfsozc5basyqc9r6f8",
"parentId": "cmisbzwsv00h7zfddsduj4kgv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070244156A1;0281;507580\",\"rsmi\":\"O=[CH:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][cH:10][cH:11]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[n:6][c:7]([CH3:8])[cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "opidr0cfsozc5basyqc9r6f8",
"inchikey": "FCDHFFGNRGXMOO-UHFFFAOYSA-N",
"smiles": "CCNCc1cccc(C)n1"
},
"children": [
{
"id": "cmisbzwsw00hczfdd5uberast",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisbzwsw00h9zfdd4mzunb81",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisbzwsw00hdzfddh1gbc1ie",
"routeId": "cmisbzwsu00h6zfddy6j0h9b1",
"moleculeId": "bpn0mjqd4yh1tj54s9nnnwsl",
"parentId": "cmisbzwsw00h9zfdd4mzunb81",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bpn0mjqd4yh1tj54s9nnnwsl",
"inchikey": "AHISYUZBWDSPQL-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C=O)n1"
},
"children": []
}
]
}
]
}
}