Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChiKey
FXPKGOFCBKBPHV-UHFFFAOYSA-N
Route Content Hash
3864c83f6a28831add83f996dfa873ca310d570a4411595c6eea7d052f2326cd
Route Signature
970ff27700087b601a8990ea91360ce641c8452a46de2a2d96d841ad69439fd1
Synthesis route with 2 steps (convergent)
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwq8007yzfddbupkopqm",
"signature": "970ff27700087b601a8990ea91360ce641c8452a46de2a2d96d841ad69439fd1",
"contentHash": "3864c83f6a28831add83f996dfa873ca310d570a4411595c6eea7d052f2326cd",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mb00c75idd1y31h9df",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09365",
"moleculeId": "ye2mi4msx556nxap9hj7z0kl",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ye2mi4msx556nxap9hj7z0kl",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwq8007zzfddrakbtp39",
"routeId": "cmisbzwq8007yzfddbupkopqm",
"moleculeId": "ye2mi4msx556nxap9hj7z0kl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259291A1;0595;1751563\",\"rsmi\":\"Cl[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:28][cH:27]1)=[O:10].[NH:11]([CH2:12][c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[CH:20]1[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]1>CCCCCCC.Cl.ClCCl>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[N:11]([CH2:12][c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH:20]2[CH2:21][CH2:22][N:23]([CH3:24])[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "ye2mi4msx556nxap9hj7z0kl",
"inchikey": "FXPKGOFCBKBPHV-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1"
},
"children": [
{
"id": "cmisbzwq80080zfddaod94pr6",
"routeId": "cmisbzwq8007yzfddbupkopqm",
"moleculeId": "ogecgj1q7av0p1ef6vo4435m",
"parentId": "cmisbzwq8007zzfddrakbtp39",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259291A1;0593;1751562\",\"rsmi\":\"O=S(Cl)[Cl:11].O[C:9]([CH2:8][c:7]1[cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:13][cH:12]1)=[O:10]>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][C:9](=[O:10])[Cl:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "DOJYHQGYPJKSPT-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)Cl)cc1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egv7r05snddxmv0vuz4bmpsy",
"inchikey": "ZVVWZNFSMIFGEP-UHFFFAOYSA-N",
"smiles": "CCOc1ccc(CC(=O)O)cc1"
},
"children": []
},
{
"id": "cmisbzwq90083zfddzmn42kr8",
"routeId": "cmisbzwq8007yzfddbupkopqm",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwq80080zfddaod94pr6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwq80081zfdd6o5cxalr",
"routeId": "cmisbzwq8007yzfddbupkopqm",
"moleculeId": "mb27g13jej9fy0aowzfu00r0",
"parentId": "cmisbzwq8007zzfddrakbtp39",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150259291A1;0416;1751552\",\"rsmi\":\"O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:16][CH2:15]1.[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "mb27g13jej9fy0aowzfu00r0",
"inchikey": "PLYWEOOWONUOBN-UHFFFAOYSA-N",
"smiles": "CN1CCC(NCc2ccc(F)cc2)CC1"
},
"children": [
{
"id": "cmisbzwq90084zfdddtj67orr",
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"moleculeId": "pldbq63pjy5olxqtua7g2dk3",
"parentId": "cmisbzwq80081zfdd6o5cxalr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pldbq63pjy5olxqtua7g2dk3",
"inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N",
"smiles": "CN1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzwq90085zfddy3don9i1",
"routeId": "cmisbzwq8007yzfddbupkopqm",
"moleculeId": "kezc6zprxb7gugoi6q6hxe10",
"parentId": "cmisbzwq80081zfdd6o5cxalr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kezc6zprxb7gugoi6q6hxe10",
"inchikey": "IIFVWLUQBAIPMJ-UHFFFAOYSA-N",
"smiles": "NCc1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}