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 Signature
432b0c0543733e986227ad4d298bf5e2e9e701af7c3fc876e928384a8317a388
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0a490a3398da1ebc4fcb9e99",
"signature": "432b0c0543733e986227ad4d298bf5e2e9e701af7c3fc876e928384a8317a388",
"contentHash": "6e0a03e9f9183542f01b94483599c33392d30f9244eede66bb31d544d2a20807",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_4bd3c8404ba38d1c29906843",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06887",
"moleculeId": "sa_bd32337987dab92cb83d36ed",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_bd32337987dab92cb83d36ed",
"inchikey": "WUKUOOATAIXVEE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11694",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_bd32337987dab92cb83d36ed",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_bd32337987dab92cb83d36ed",
"inchikey": "WUKUOOATAIXVEE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1"
},
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(CCc4ccc(F)cc4)CC32)cc(-c2nnnn2C)c1",
"reactionStepId": "sa_daeabef25812618f11ca983d",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_daeabef25812618f11ca983d",
"reactionHash": "069ee4893d369aec9402eba14c76ce388e74f259ad384364cc5eac4405843ce7"
},
"children": [
{
"id": "11695",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_9fd8133d5aed64631153ad41",
"parentId": "11694",
"isLeaf": false,
"molecule": {
"id": "sa_9fd8133d5aed64631153ad41",
"inchikey": "VCDRMJDBCDIRNE-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CNCC32)cc(-c2nnnn2C)c1"
},
"smiles": "CCc1cc(NC(=O)NC2CCC3CNCC32)cc(-c2nnnn2C)c1",
"reactionStepId": "sa_881a4d1eb97026dd1297b15a",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_881a4d1eb97026dd1297b15a",
"reactionHash": "df3a83104e71d7072eef535535a79b9035f4eb094905c5ebad55d3cf9594501b"
},
"children": [
{
"id": "11696",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_5e137f9d291d2484f54c552d",
"parentId": "11695",
"isLeaf": true,
"molecule": {
"id": "sa_5e137f9d291d2484f54c552d",
"inchikey": "XRVQHUKGNPNTIL-UHFFFAOYSA-N",
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC32)cc(-c2nnnn2C)c1"
},
"smiles": "CCc1cc(NC(=O)NC2CCC3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC32)cc(-c2nnnn2C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11697",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_a9ef40e9c8d04ec889d4c74d",
"parentId": "11694",
"isLeaf": false,
"molecule": {
"id": "sa_a9ef40e9c8d04ec889d4c74d",
"inchikey": "VYTFNVGKANGTGU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1",
"reactionStepId": "sa_3759e2d2e17f8730e346ed77",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_3759e2d2e17f8730e346ed77",
"reactionHash": "26928c0229ea372b71e6ab953d77e2b59d283aaee7c5dd5653cf560a76827e12"
},
"children": [
{
"id": "11698",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_94db1fef1613c992503d4ef3",
"parentId": "11697",
"isLeaf": true,
"molecule": {
"id": "sa_94db1fef1613c992503d4ef3",
"inchikey": "MWUVGXCUHWKQJE-UHFFFAOYSA-N",
"smiles": "OCCc1ccc(F)cc1"
},
"smiles": "OCCc1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11699",
"routeId": "sa_0a490a3398da1ebc4fcb9e99",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "11697",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}