Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChiKey
GGNIFXBIJCNXCT-CQSZACIVSA-N
Route Signature
239d58c04ce7c565d32cdda2cb072a53ea755a8a786f2d5179b32fffb347051d
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b5a13437198d73c175264766",
"signature": "239d58c04ce7c565d32cdda2cb072a53ea755a8a786f2d5179b32fffb347051d",
"contentHash": "b532bd69f858d3cbe6848e42d9e442507629d361f9cfc0ed21565e3dea921ac3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_69aed13a795fd368f8b70388",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01887",
"moleculeId": "sa_7300e1f9560d7aee10eb1e0f",
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7300e1f9560d7aee10eb1e0f",
"inchikey": "GGNIFXBIJCNXCT-CQSZACIVSA-N",
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14567",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_7300e1f9560d7aee10eb1e0f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7300e1f9560d7aee10eb1e0f",
"inchikey": "GGNIFXBIJCNXCT-CQSZACIVSA-N",
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21"
},
"smiles": "CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21",
"reactionStepId": "sa_4a274eddf7e00f559bb2c89d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298811A1;0871;797810\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:11](Cl)=[O:12])cc1.[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2.[NH2:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21]>CCN(CC)CC.ClCCCl>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[n:10]([C:11](=[O:12])[NH:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])c1ccc(O[C:11](Cl)=[O:12])cc1.[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2.[NH2:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21]>CCN(CC)CC.ClCCCl>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][CH2:6][n:7]1[c:8](=[O:9])[n:10]([C:11](=[O:12])[NH:13][C@H:14]([C:15]([NH2:16])=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}",
"reactionStep": {
"id": "sa_4a274eddf7e00f559bb2c89d",
"reactionHash": "2ad6b48b303f83dbc01516577e256b9084631d75e3c25508acd11b2a803525b5"
},
"children": [
{
"id": "14568",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_3863ce290d49123db29a5643",
"parentId": "14567",
"isLeaf": true,
"molecule": {
"id": "sa_3863ce290d49123db29a5643",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14569",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_806c6c274ac41b05b00425d4",
"parentId": "14567",
"isLeaf": false,
"molecule": {
"id": "sa_806c6c274ac41b05b00425d4",
"inchikey": "QCVCCWSPZIUXEA-SCSAIBSYSA-N",
"smiles": "CC(C)(C)[C@H](N)C(N)=O"
},
"smiles": "CC(C)(C)[C@H](N)C(N)=O",
"reactionStepId": "sa_a4a96086d1afbad6d96d3711",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298811A1;0514;797786\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:6][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[C:7]([NH2:8])=[O:9]>C1CCOC1.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH2:6])[C:7]([NH2:8])=[O:9]\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[NH:6][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[C:7]([NH2:8])=[O:9]>C1CCOC1.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH2:6])[C:7]([NH2:8])=[O:9]\"}",
"reactionStep": {
"id": "sa_a4a96086d1afbad6d96d3711",
"reactionHash": "75f1a907a2356b0c8e5adfd3a5ef8564837dccfe7bac930e7c6e91003d83b59c"
},
"children": [
{
"id": "14570",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_4c9a71eb0e5011952321c5a4",
"parentId": "14569",
"isLeaf": false,
"molecule": {
"id": "sa_4c9a71eb0e5011952321c5a4",
"inchikey": "XNKSZOUDECZPNR-LLVKDONJSA-N",
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(N)=O"
},
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(N)=O",
"reactionStepId": "sa_69a39c4a6c655c7ecd66662e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298811A1;0512;797785\",\"rsmi\":\"O[C:17]([C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)=[O:19].[NH3:18]>CCN(CC)CC.CN(C)C=O.On1nnc2ccccc21.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[C:17]([NH2:18])=[O:19]\"},\"mapped_reaction_smiles\":\"O[C:17]([C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)=[O:19].[NH3:18]>CCN(CC)CC.CN(C)C=O.On1nnc2ccccc21.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[C:17]([NH2:18])=[O:19]\"}",
"reactionStep": {
"id": "sa_69a39c4a6c655c7ecd66662e",
"reactionHash": "776acd4f1c896c1783e30e0bb1744ddcc03a315c2241793c8d682d2efb542e95"
},
"children": [
{
"id": "14571",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_a799aa5a6f7f86d7753b29d1",
"parentId": "14570",
"isLeaf": true,
"molecule": {
"id": "sa_a799aa5a6f7f86d7753b29d1",
"inchikey": "NSVNKQLSGGKNKB-LLVKDONJSA-N",
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O"
},
"smiles": "CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14572",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "14570",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14573",
"routeId": "sa_b5a13437198d73c175264766",
"moleculeId": "sa_84b91722ca250300288d0678",
"parentId": "14567",
"isLeaf": true,
"molecule": {
"id": "sa_84b91722ca250300288d0678",
"inchikey": "QSCRZCRIRXRTJV-UHFFFAOYSA-N",
"smiles": "CC(C)(O)CCn1c(=O)[nH]c2ccccc21"
},
"smiles": "CC(C)(O)CCn1c(=O)[nH]c2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}