Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChiKey
AKHFOAQLUXPFBJ-UHFFFAOYSA-N
Route Signature
95ed08bbe748dbee078fae4c9d2cbdb93cb7ed93b1ab7423998f9e7f776469c2
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e833bfce74a6785e2ea4cfe3",
"signature": "95ed08bbe748dbee078fae4c9d2cbdb93cb7ed93b1ab7423998f9e7f776469c2",
"contentHash": "12e702d5addbf04440d1656d196df9c7c0d485ecdae54c545f90791cb1f6e558",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_3641ecf066610c450b238e02",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03372",
"moleculeId": "sa_3870e50d2dd6a3c5d553314a",
"smiles": "N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3870e50d2dd6a3c5d553314a",
"inchikey": "AKHFOAQLUXPFBJ-UHFFFAOYSA-N",
"smiles": "N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15136",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_3870e50d2dd6a3c5d553314a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3870e50d2dd6a3c5d553314a",
"inchikey": "AKHFOAQLUXPFBJ-UHFFFAOYSA-N",
"smiles": "N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"smiles": "N=C(N)NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"reactionStepId": "sa_6d5d636158789f2c0fcd2553",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150266817A1;0477;1754868\",\"rsmi\":\"[NH2:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]21.c1cnn([C:2](=[NH:1])[NH2:3])c1>CCN(CC)C(C)C.CN(C)C=O.Cl.O>[NH:1]=[C:2]([NH2:3])[NH:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]21\"},\"mapped_reaction_smiles\":\"[NH2:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]21.c1cnn([C:2](=[NH:1])[NH2:3])c1>CCN(CC)C(C)C.CN(C)C=O.Cl.O>[NH:1]=[C:2]([NH2:3])[NH:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][c:10]2[cH:11][c:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22][cH:23][c:24]21\"}",
"reactionStep": {
"id": "sa_6d5d636158789f2c0fcd2553",
"reactionHash": "09ef0b0334cad600f8a888848fd4170d75b7a20f5282389725fda7be422bc534"
},
"children": [
{
"id": "15137",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_c374cc578aff01de226d9eb0",
"parentId": "15136",
"isLeaf": false,
"molecule": {
"id": "sa_c374cc578aff01de226d9eb0",
"inchikey": "JXOPYIMVAYRSFM-UHFFFAOYSA-N",
"smiles": "NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"smiles": "NCC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"reactionStepId": "sa_7b461e32c1e59803f98ff1c9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150266817A1;0467;1754867\",\"rsmi\":\"[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>C1CCOC1>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>C1CCOC1>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"}",
"reactionStep": {
"id": "sa_7b461e32c1e59803f98ff1c9",
"reactionHash": "1d9a07a1908481a91648e84502500c275a6eb8817130fd7456f23d8e04d83533"
},
"children": [
{
"id": "15138",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_2606ea7701c3f0458303175e",
"parentId": "15137",
"isLeaf": false,
"molecule": {
"id": "sa_2606ea7701c3f0458303175e",
"inchikey": "ABDPKROISPVFOS-UHFFFAOYSA-N",
"smiles": "N#CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"smiles": "N#CC1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"reactionStepId": "sa_d590882317c7f60238d77d28",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150266817A1;0465;1754866\",\"rsmi\":\"[N:1]#[C:2][C:3]1=[CH:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>CC(=O)O.CCO.[H][H].[Pd]>[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][C:3]1=[CH:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>CC(=O)O.CCO.[H][H].[Pd]>[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"}",
"reactionStep": {
"id": "sa_d590882317c7f60238d77d28",
"reactionHash": "f442b575db79bd28795d6245807d181e9f6ca708a192984bc35a9be5ae86498c"
},
"children": [
{
"id": "15139",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_44465af68a4017eab1e60652",
"parentId": "15138",
"isLeaf": false,
"molecule": {
"id": "sa_44465af68a4017eab1e60652",
"inchikey": "XIIBYOVZZZLUFL-UHFFFAOYSA-N",
"smiles": "N#CC1=CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"smiles": "N#CC1=CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"reactionStepId": "sa_8d446a763fad48f494c041d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150266817A1;0463;1754865\",\"rsmi\":\"C[Si](C)(C)[C:2]#[N:1].O=[C:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>CCOCC.I.I.[Zn+2]>[N:1]#[C:2][C:3]1=[CH:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:2]#[N:1].O=[C:3]1[CH2:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21>CCOCC.I.I.[Zn+2]>[N:1]#[C:2][C:3]1=[CH:4][CH2:5][CH2:6][c:7]2[cH:8][c:9]([S:10](=[O:11])(=[O:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20][c:21]21\"}",
"reactionStep": {
"id": "sa_8d446a763fad48f494c041d8",
"reactionHash": "0ca49fe4a6e9c468e8e9f04ad182c707b9fcbe80b7a691e695c6a6e6d00524c0"
},
"children": [
{
"id": "15140",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_dbab7aa1c23f03ebaa458ca6",
"parentId": "15139",
"isLeaf": false,
"molecule": {
"id": "sa_dbab7aa1c23f03ebaa458ca6",
"inchikey": "DXGSDCVESCNPJB-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21"
},
"smiles": "O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21",
"reactionStepId": "sa_f3282444dc64d4c61a22785d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150266817A1;0443;1754858\",\"rsmi\":\"Cl[c:14]1[cH:13][c:12]([S:9]([c:8]2[cH:7][c:6]3[c:20]([cH:19][cH:18]2)[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]3)(=[O:10])=[O:11])[cH:17][cH:16][cH:15]1>Sc1cccc(Cl)c1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][c:20]21\"},\"mapped_reaction_smiles\":\"Cl[c:14]1[cH:13][c:12]([S:9]([c:8]2[cH:7][c:6]3[c:20]([cH:19][cH:18]2)[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]3)(=[O:10])=[O:11])[cH:17][cH:16][cH:15]1>Sc1cccc(Cl)c1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][c:6]2[cH:7][c:8]([S:9](=[O:10])(=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][c:20]21\"}",
"reactionStep": {
"id": "sa_f3282444dc64d4c61a22785d",
"reactionHash": "ba928beb5e3c2813473c37d9fde563aa41db9265bc90a880ac28ad02ab8c52e4"
},
"children": [
{
"id": "15141",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_cd496e4f71e8c632b245f335",
"parentId": "15140",
"isLeaf": true,
"molecule": {
"id": "sa_cd496e4f71e8c632b245f335",
"inchikey": "UJHCTQQPFQOJDZ-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2cc(S(=O)(=O)c3cccc(Cl)c3)ccc21"
},
"smiles": "O=C1CCCc2cc(S(=O)(=O)c3cccc(Cl)c3)ccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15142",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_b1a21920b7095b15434bdd01",
"parentId": "15139",
"isLeaf": true,
"molecule": {
"id": "sa_b1a21920b7095b15434bdd01",
"inchikey": "LEIMLDGFXIOXMT-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#N"
},
"smiles": "C[Si](C)(C)C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "15143",
"routeId": "sa_e833bfce74a6785e2ea4cfe3",
"moleculeId": "sa_89d938c789b39dd0f22339a6",
"parentId": "15136",
"isLeaf": true,
"molecule": {
"id": "sa_89d938c789b39dd0f22339a6",
"inchikey": "UCQFSGCWHRTMGG-UHFFFAOYSA-N",
"smiles": "N=C(N)n1cccn1"
},
"smiles": "N=C(N)n1cccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}