Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC
InChiKey
KYTCFLQYKXNBGM-UHFFFAOYSA-N
Route Signature
489d3f7ed63316fc80d1aa20d25279c3fe879cc14ced2ecf320614e813deae30
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_f636e32a09f7a0dda333fc42",
"signature": "489d3f7ed63316fc80d1aa20d25279c3fe879cc14ced2ecf320614e813deae30",
"contentHash": "3ef8dc439a469823e65c34dd7d185d23f547ed48cba1fa7ba2d86201a7188a1a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_09c5e8a0672181c0f0168254",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06640",
"moleculeId": "sa_e7c82739027d59b7d5c1d9a6",
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_e7c82739027d59b7d5c1d9a6",
"inchikey": "KYTCFLQYKXNBGM-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11640",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_e7c82739027d59b7d5c1d9a6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e7c82739027d59b7d5c1d9a6",
"inchikey": "KYTCFLQYKXNBGM-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC"
},
"smiles": "CCOc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC",
"reactionStepId": "sa_d5991c8663f8f3f47954bcc5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08618289B2;0820;1409224\",\"rsmi\":\"Cl[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][n:14]1.[OH:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[O:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1\"},\"mapped_reaction_smiles\":\"Cl[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][n:14]1.[OH:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[O:16][c:17]1[cH:18][cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[NH:25][c:26]2[n:27][o:28][c:29]([C:30]([CH3:31])([CH3:32])[CH3:33])[cH:34]2)[cH:35]1\"}",
"reactionStep": {
"id": "sa_d5991c8663f8f3f47954bcc5",
"reactionHash": "95c5b2107f562684c0a056eaafa1c99e05a6394ea1cb15667b9fba7c76019758"
},
"children": [
{
"id": "11641",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_f924432bedefd0c92a4a66a9",
"parentId": "11640",
"isLeaf": false,
"molecule": {
"id": "sa_f924432bedefd0c92a4a66a9",
"inchikey": "COTUYIJIKQEKCZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(NC(=O)Nc2cccc(O)c2)no1"
},
"smiles": "CC(C)(C)c1cc(NC(=O)Nc2cccc(O)c2)no1",
"reactionStepId": "sa_c4bf169aa37e8a5a84224e57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08618289B2;0802;1409212\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([N:8]=[C:9]=[O:10])[n:19][o:20]1.[NH2:11][c:12]1[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]2)[n:19][o:20]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([N:8]=[C:9]=[O:10])[n:19][o:20]1.[NH2:11][c:12]1[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[cH:13][c:14]([OH:15])[cH:16][cH:17][cH:18]2)[n:19][o:20]1\"}",
"reactionStep": {
"id": "sa_c4bf169aa37e8a5a84224e57",
"reactionHash": "555f821634bb6ba4b0030a055ffec1e956d67ebea76c72e1fb40eb3ed9330c6a"
},
"children": [
{
"id": "11642",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_2d9b7382fa88ce4a9d7b2300",
"parentId": "11641",
"isLeaf": true,
"molecule": {
"id": "sa_2d9b7382fa88ce4a9d7b2300",
"inchikey": "CWLKGDAVCFYWJK-UHFFFAOYSA-N",
"smiles": "Nc1cccc(O)c1"
},
"smiles": "Nc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11643",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_4cd05c140f762f1ef1f46375",
"parentId": "11641",
"isLeaf": true,
"molecule": {
"id": "sa_4cd05c140f762f1ef1f46375",
"inchikey": "IQMVRIMSTBTDLV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1cc(N=C=O)no1"
},
"smiles": "CC(C)(C)c1cc(N=C=O)no1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11644",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_e1a3dfa1b2f8b42dd196b019",
"parentId": "11640",
"isLeaf": false,
"molecule": {
"id": "sa_e1a3dfa1b2f8b42dd196b019",
"inchikey": "UPIKZBVKOVPPLZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc2ncnc(Cl)c2cc1OC"
},
"smiles": "CCOc1cc2ncnc(Cl)c2cc1OC",
"reactionStepId": "sa_bd04689eb548d1247e82ac30",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08618289B2;0819;1409223\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:16].O=[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][nH:14]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[Cl:16]\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:16].O=[c:15]1[c:9]2[cH:8][c:5]([O:6][CH3:7])[c:4]([O:3][CH2:2][CH3:1])[cH:11][c:10]2[n:12][cH:13][nH:14]1>Cc1ccccc1>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH3:7])[cH:8][c:9]2[c:10]([cH:11]1)[n:12][cH:13][n:14][c:15]2[Cl:16]\"}",
"reactionStep": {
"id": "sa_bd04689eb548d1247e82ac30",
"reactionHash": "8bcfdf20a21e66e631d85546c9b0741c34621be1c5b379e6f51a9ba586b3f5f8"
},
"children": [
{
"id": "11645",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_84ead2fbb8cf9c3807b1ac88",
"parentId": "11644",
"isLeaf": true,
"molecule": {
"id": "sa_84ead2fbb8cf9c3807b1ac88",
"inchikey": "PPDJSPIRLIQPLC-UHFFFAOYSA-N",
"smiles": "CCOc1cc2nc[nH]c(=O)c2cc1OC"
},
"smiles": "CCOc1cc2nc[nH]c(=O)c2cc1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11646",
"routeId": "sa_f636e32a09f7a0dda333fc42",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "11644",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}