Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1
InChiKey
WUKUOOATAIXVEE-UHFFFAOYSA-N
Route Content Hash
83e6649eeea2cb19c5f5ba147a1d9a4235e4f9c8743e7244fac0161724cdfa25
Route Signature
2d7a05b8fb805a9160905068d45708ac61d1b66afca300301a6ecba8eba495e0
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07on00jv5idd67t9275p",
"signature": "2d7a05b8fb805a9160905068d45708ac61d1b66afca300301a6ecba8eba495e0",
"contentHash": "83e6649eeea2cb19c5f5ba147a1d9a4235e4f9c8743e7244fac0161724cdfa25",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07on00ju5iddczkjqywx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06887",
"moleculeId": "i1ubjjdhvnay54qqptwnyss8",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "i1ubjjdhvnay54qqptwnyss8",
"inchikey": "WUKUOOATAIXVEE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07on00jw5idd1dgizbe0",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "i1ubjjdhvnay54qqptwnyss8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07230022B2;0205;791410\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:24][CH2:25][c:26]2[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]2)cc1.[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH:18]2[CH2:19][CH2:20][CH:21]3[CH2:22][NH:23][CH2:33][CH:34]23)[cH:35]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH:18]2[CH2:19][CH2:20][CH:21]3[CH2:22][N:23]([CH2:24][CH2:25][c:26]4[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]4)[CH2:33][CH:34]23)[cH:35]1\"}",
"molecule": {
"id": "i1ubjjdhvnay54qqptwnyss8",
"inchikey": "WUKUOOATAIXVEE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1"
},
"children": [
{
"id": "cmisc07on00jx5iddal9ug4bf",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "v88lztqr2t7rrhc7ovrbz84b",
"parentId": "cmisc07on00jw5idd1dgizbe0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07230022B2;0203;791408\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[N:23]2[CH2:22][CH:21]3[CH2:20][CH2:19][CH:18]([NH:17][C:15]([NH:14][c:13]4[cH:12][c:5](-[c:6]5[n:7][n:8][n:9][n:10]5[CH3:11])[cH:4][c:3]([CH2:2][CH3:1])[cH:26]4)=[O:16])[CH:25]3[CH2:24]2)cc1>O.O=C(O)C(F)(F)F>[CH3:1][CH2:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8][n:9][n:10]2[CH3:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH:18]2[CH2:19][CH2:20][CH:21]3[CH2:22][NH:23][CH2:24][CH:25]23)[cH:26]1\"}",
"molecule": {
"id": "v88lztqr2t7rrhc7ovrbz84b",
"inchikey": "VCDRMJDBCDIRNE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CNCC32)cc(-c2nnnn2C)c1"
},
"children": [
{
"id": "cmisc07oo00jz5iddvp5954c9",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "n75e2qaemn829pv8mwkj4b8v",
"parentId": "cmisc07on00jx5iddal9ug4bf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n75e2qaemn829pv8mwkj4b8v",
"inchikey": "XRVQHUKGNPNTIL-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC32)cc(-c2nnnn2C)c1"
},
"children": []
}
]
},
{
"id": "cmisc07oo00jy5iddued2vnd3",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "q73rvg7o6opod8gslbats377",
"parentId": "cmisc07on00jw5idd1dgizbe0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07230022B2;0204;791409\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1>O.c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][c:12]2[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "q73rvg7o6opod8gslbats377",
"inchikey": "VYTFNVGKANGTGU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1"
},
"children": [
{
"id": "cmisc07oo00k05iddcc19nio3",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc07oo00jy5iddued2vnd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisc07oo00k15idddbds5tvh",
"routeId": "cmisc07on00jv5idd67t9275p",
"moleculeId": "brd7zkl2usqr4rwgsjbys77c",
"parentId": "cmisc07oo00jy5iddued2vnd3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "brd7zkl2usqr4rwgsjbys77c",
"inchikey": "MWUVGXCUHWKQJE-UHFFFAOYSA-N",
"smiles": "OCCc1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}