Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4cccc(C(=O)O)c4)c3)c2)n(C)n1
InChiKey
WEBUBFJDLWAGJY-UHFFFAOYSA-N
Route Content Hash
8131c8a10741c825ec6cee7861f864b23b26631cea03f89b34aaf1a231652bfa
Route Signature
5165f8192528e55a835f28b786a66c3e296043f1d40861c24d6f30a4bee2c3cc
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": "cmisbzwrd00bnzfddug8zmek2",
"signature": "5165f8192528e55a835f28b786a66c3e296043f1d40861c24d6f30a4bee2c3cc",
"contentHash": "8131c8a10741c825ec6cee7861f864b23b26631cea03f89b34aaf1a231652bfa",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fqd00czboddh4qqc1tf",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05173",
"moleculeId": "uls3u40zrlneq4qz72j8v7bk",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uls3u40zrlneq4qz72j8v7bk",
"inchikey": "WEBUBFJDLWAGJY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4cccc(C(=O)O)c4)c3)c2)n(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwre00bozfdd5qchuwmj",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "uls3u40zrlneq4qz72j8v7bk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099181A1;0362;690963\",\"rsmi\":\"C[O:35][C:33]([c:32]1[cH:31][cH:30][cH:29][c:28]([S:25](=[N:24][C:22]([c:21]2[cH:20][n:19][cH:18][c:17]([C:16]#[C:15][c:14]3[cH:13][cH:12][cH:11][c:10]([NH:9][C:7]([c:6]4[n:4]([CH3:5])[n:3][c:2]([CH3:1])[cH:39]4)=[O:8])[cH:38]3)[cH:37]2)=[O:23])([CH3:26])=[O:27])[cH:36]1)=[O:34]>C1CCOC1.CC(=O)O.[Na+].O>[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][n:19][cH:20][c:21]([C:22](=[O:23])[N:24]=[S:25]([CH3:26])(=[O:27])[c:28]4[cH:29][cH:30][cH:31][c:32]([C:33](=[O:34])[OH:35])[cH:36]4)[cH:37]3)[cH:38]2)[cH:39]1\"}",
"molecule": {
"id": "uls3u40zrlneq4qz72j8v7bk",
"inchikey": "WEBUBFJDLWAGJY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4cccc(C(=O)O)c4)c3)c2)n(C)n1"
},
"children": [
{
"id": "cmisbzwre00bpzfdd2k5hoh14",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "cdl3y60ayv0itl2xr266dz9q",
"parentId": "cmisbzwre00bozfdd5qchuwmj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099181A1;0360;690962\",\"rsmi\":\"Br[c:16]1[cH:15][c:14]([C:12]([N:11]=[S:8]([c:7]2[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:40][cH:39][cH:38]2)([CH3:9])=[O:10])=[O:13])[cH:37][n:36][cH:35]1.[CH:17]#[C:18][c:19]1[cH:20][c:21]([NH:22][C:23](=[O:24])[c:25]2[cH:26][c:27]([CH3:28])[n:29][n:30]2[CH3:31])[cH:32][cH:33][cH:34]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[N:11][C:12](=[O:13])[c:14]2[cH:15][c:16]([C:17]#[C:18][c:19]3[cH:20][c:21]([NH:22][C:23](=[O:24])[c:25]4[cH:26][c:27]([CH3:28])[n:29][n:30]4[CH3:31])[cH:32][cH:33][cH:34]3)[cH:35][n:36][cH:37]2)[cH:38][cH:39][cH:40]1\"}",
"molecule": {
"id": "cdl3y60ayv0itl2xr266dz9q",
"inchikey": "YQTIPCHYTABWSD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cccc(NC(=O)c4cc(C)nn4C)c3)c2)c1"
},
"children": [
{
"id": "cmisbzwre00bqzfdd093d83nv",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "d2k0ybgkl8y8vpb7jq8yupt7",
"parentId": "cmisbzwre00bpzfdd2k5hoh14",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099181A1;0168;690901\",\"rsmi\":\"Cl[C:9](=[O:10])[c:11]1[cH:12][c:13]([CH3:14])[n:15][n:16]1[CH3:17].[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:18]1>C1CCOC1.CCN(CC)CC>[CH:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][c:13]([CH3:14])[n:15][n:16]2[CH3:17])[cH:18]1\"}",
"molecule": {
"id": "d2k0ybgkl8y8vpb7jq8yupt7",
"inchikey": "LIKFPTSQRAKHOZ-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(NC(=O)c2cc(C)nn2C)c1"
},
"children": [
{
"id": "cmisbzwrf00bszfdd87joyti5",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "ejv1g9immqewp9uscugp43vk",
"parentId": "cmisbzwre00bqzfdd093d83nv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ejv1g9immqewp9uscugp43vk",
"inchikey": "NNKQLUVBPJEUOR-UHFFFAOYSA-N",
"smiles": "C#Cc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisbzwrf00btzfdd92x2bovp",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "p1o34uxw4a3mji4fjsvs6hku",
"parentId": "cmisbzwre00bqzfdd093d83nv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p1o34uxw4a3mji4fjsvs6hku",
"inchikey": "ZIAPGUFDEJWQHC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)Cl)n(C)n1"
},
"children": []
}
]
},
{
"id": "cmisbzwre00brzfddpz5ggu5a",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "hbaxuhipsaais64wtq24p0ap",
"parentId": "cmisbzwre00bpzfdd2k5hoh14",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090099181A1;0358;690961\",\"rsmi\":\"O=[C:12]([OH:13])[c:14]1[cH:15][c:16]([Br:17])[cH:18][n:19][cH:20]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[NH:11])[cH:21][cH:22][cH:23]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([S:8]([CH3:9])(=[O:10])=[N:11][C:12](=[O:13])[c:14]2[cH:15][c:16]([Br:17])[cH:18][n:19][cH:20]2)[cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "hbaxuhipsaais64wtq24p0ap",
"inchikey": "JCMYTFIDZIHMNQ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(S(C)(=O)=NC(=O)c2cncc(Br)c2)c1"
},
"children": [
{
"id": "cmisbzwrf00buzfdd8ethgh7a",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "cyzrkvytnxsp8xcxfx0z0lnf",
"parentId": "cmisbzwre00brzfddpz5ggu5a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cyzrkvytnxsp8xcxfx0z0lnf",
"inchikey": "ZCHYRMLFEIFTTR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(S(C)(=N)=O)c1"
},
"children": []
},
{
"id": "cmisbzwrf00bvzfddqrvea41n",
"routeId": "cmisbzwrd00bnzfddug8zmek2",
"moleculeId": "z6jn9dgl6to8bbykjfz39mgk",
"parentId": "cmisbzwre00brzfddpz5ggu5a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z6jn9dgl6to8bbykjfz39mgk",
"inchikey": "FQIUCPGDKPXSLL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cncc(Br)c1"
},
"children": []
}
]
}
]
}
]
}
}