Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1
InChiKey
WBSRKIBZUNHAJK-MSOLQXFVSA-N
Route Signature
0957e1027936123f02601ae953a3bfceb50090123ec92f19e154ca3bcf6cde0f
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_5ece695799549571f8bbb26b",
"signature": "0957e1027936123f02601ae953a3bfceb50090123ec92f19e154ca3bcf6cde0f",
"contentHash": "485dd254fe608f6694069a3bcab05d1938d612bc15ee193d151c4ef1ea110cb6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_483bdb4f7d109cb426b056ba",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-06273",
"moleculeId": "sa_18ad834f20f8fc5b681fa672",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_18ad834f20f8fc5b681fa672",
"inchikey": "WBSRKIBZUNHAJK-MSOLQXFVSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2939",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_18ad834f20f8fc5b681fa672",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_18ad834f20f8fc5b681fa672",
"inchikey": "WBSRKIBZUNHAJK-MSOLQXFVSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1"
},
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4n3C)cc2)C1",
"reactionStepId": "sa_1a696ef3ac5794aedf02fd6a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130053412A1;0381;1339331\",\"rsmi\":\"O[C:10]([C@@H:9]1[CH2:8][CH2:7][C@H:6]([NH:5][C:3]([CH2:2][CH3:1])=[O:4])[CH2:30]1)=[O:11].[NH:12]([CH3:13])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[n:26]2[CH3:27])[cH:28][cH:29]1>C1CCOC1.CC(C)=C(Cl)N(C)C.Cc1cc(C)nc(C)c1.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[N:12]([CH3:13])[c:14]2[cH:15][cH:16][c:17](-[c:18]3[n:19][c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"},\"mapped_reaction_smiles\":\"O[C:10]([C@@H:9]1[CH2:8][CH2:7][C@H:6]([NH:5][C:3]([CH2:2][CH3:1])=[O:4])[CH2:30]1)=[O:11].[NH:12]([CH3:13])[c:14]1[cH:15][cH:16][c:17](-[c:18]2[n:19][c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[n:26]2[CH3:27])[cH:28][cH:29]1>C1CCOC1.CC(C)=C(Cl)N(C)C.Cc1cc(C)nc(C)c1.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[N:12]([CH3:13])[c:14]2[cH:15][cH:16][c:17](-[c:18]3[n:19][c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[n:26]3[CH3:27])[cH:28][cH:29]2)[CH2:30]1\"}",
"reactionStep": {
"id": "sa_1a696ef3ac5794aedf02fd6a",
"reactionHash": "6b909792d0e0d3deb264ad8d758ffdbff97cb1c4fe959e3e51174d0f53edc2b9"
},
"children": [
{
"id": "2940",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_71a25b76ef08e9fb5e422574",
"parentId": "2939",
"isLeaf": false,
"molecule": {
"id": "sa_71a25b76ef08e9fb5e422574",
"inchikey": "HXQKUMRNILWPMG-UHFFFAOYSA-N",
"smiles": "CNc1ccc(-c2nc3ccccc3n2C)cc1"
},
"smiles": "CNc1ccc(-c2nc3ccccc3n2C)cc1",
"reactionStepId": "sa_31fdca3d8e0a6ac145ad4c2a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130053412A1;0211;1339324\",\"rsmi\":\"O=[C:7](O)[c:6]1[cH:5][cH:4][c:3]([NH:2][CH3:1])[cH:18][cH:17]1.[NH2:8][c:9]1[c:10]([NH:15][CH3:16])[cH:11][cH:12][cH:13][cH:14]1>O.[Na+].O>[CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[n:15]2[CH3:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[C:7](O)[c:6]1[cH:5][cH:4][c:3]([NH:2][CH3:1])[cH:18][cH:17]1.[NH2:8][c:9]1[c:10]([NH:15][CH3:16])[cH:11][cH:12][cH:13][cH:14]1>O.[Na+].O>[CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[n:15]2[CH3:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_31fdca3d8e0a6ac145ad4c2a",
"reactionHash": "bd382a74df9fd9f3c5a37e23fbfdb816e1d0ba37311fe3753c264272179af7d0"
},
"children": [
{
"id": "2941",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_b39fe5c9daa594791834eb0c",
"parentId": "2940",
"isLeaf": true,
"molecule": {
"id": "sa_b39fe5c9daa594791834eb0c",
"inchikey": "RPKCLSMBVQLWIN-UHFFFAOYSA-N",
"smiles": "CNc1ccccc1N"
},
"smiles": "CNc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2942",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_47b6629d6cfd104266da414e",
"parentId": "2940",
"isLeaf": true,
"molecule": {
"id": "sa_47b6629d6cfd104266da414e",
"inchikey": "ZVIDMSBTYRSMAR-UHFFFAOYSA-N",
"smiles": "CNc1ccc(C(=O)O)cc1"
},
"smiles": "CNc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2943",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_edfad4a90c7c32421036c73d",
"parentId": "2939",
"isLeaf": false,
"molecule": {
"id": "sa_edfad4a90c7c32421036c73d",
"inchikey": "MBVSUQVIOMFOBI-RQJHMYQMSA-N",
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1"
},
"smiles": "CCC(=O)N[C@H]1CC[C@@H](C(=O)O)C1",
"reactionStepId": "sa_bdd8d00bf90e0f7ae16c84d5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130053412A1;0220;1339325\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1>C1CCOC1.[Na+].O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1\"},\"mapped_reaction_smiles\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1>C1CCOC1.[Na+].O>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][C@H:6]1[CH2:7][CH2:8][C@@H:9]([C:10](=[O:11])[OH:12])[CH2:13]1\"}",
"reactionStep": {
"id": "sa_bdd8d00bf90e0f7ae16c84d5",
"reactionHash": "601a817adade5db5cc589fb92611c79ae249b1b02045296ebbce74f75e925136"
},
"children": [
{
"id": "2944",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_b24f49e8764d10ab91d4ddf6",
"parentId": "2943",
"isLeaf": true,
"molecule": {
"id": "sa_b24f49e8764d10ab91d4ddf6",
"inchikey": "MLLSSTJTARJLHK-UHNVWZDZSA-N",
"smiles": "N[C@H]1CC[C@@H](C(=O)O)C1"
},
"smiles": "N[C@H]1CC[C@@H](C(=O)O)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2945",
"routeId": "sa_5ece695799549571f8bbb26b",
"moleculeId": "sa_cba303886553496112f4e943",
"parentId": "2943",
"isLeaf": true,
"molecule": {
"id": "sa_cba303886553496112f4e943",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"smiles": "CCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}