Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChiKey
FSIRKUPBVXWJCA-UHFFFAOYSA-N
Route Signature
c537ad9905f0275052ed08172bc93dce4d7dc2d68978f05098d60bbc49f7093d
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e0f96ba154cd40f9b0198944",
"signature": "c537ad9905f0275052ed08172bc93dce4d7dc2d68978f05098d60bbc49f7093d",
"contentHash": "a033d480f09e31f838234ed3e25bfe3bd52d986cbcc084212b252a9e9e2fa57c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_d78e67e8ae4037086ea75745",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00929",
"moleculeId": "sa_39fa5eff3fa5f7026b5d00bc",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_39fa5eff3fa5f7026b5d00bc",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "5139",
"routeId": "sa_e0f96ba154cd40f9b0198944",
"moleculeId": "sa_39fa5eff3fa5f7026b5d00bc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_39fa5eff3fa5f7026b5d00bc",
"inchikey": "FSIRKUPBVXWJCA-UHFFFAOYSA-N",
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"smiles": "CN(O)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"reactionStepId": "sa_c4e9be52e266615dd10bc892",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160185777A1;0398;1899378\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2.[CH3:1][NH:2][OH:3]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([OH:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2.[CH3:1][NH:2][OH:3]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([OH:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"reactionStep": {
"id": "sa_c4e9be52e266615dd10bc892",
"reactionHash": "c3d99ca66f0a02135955eab845c66adb4c581c9916ee86febefc624cf46d022b"
},
"children": [
{
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"routeId": "sa_e0f96ba154cd40f9b0198944",
"moleculeId": "sa_dbffebabf5928307a438e584",
"parentId": "5139",
"isLeaf": true,
"molecule": {
"id": "sa_dbffebabf5928307a438e584",
"inchikey": "CPQCSJYYDADLCZ-UHFFFAOYSA-N",
"smiles": "CNO"
},
"smiles": "CNO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "5141",
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"moleculeId": "sa_06db2149ab7c29c99f2a7fcc",
"parentId": "5139",
"isLeaf": false,
"molecule": {
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"inchikey": "YWMWCCKZTBJBJV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"smiles": "O=C(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"reactionStepId": "sa_342ff817b7c10556fa56b192",
"template": null,
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"reactionStep": {
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"reactionHash": "029ac8bbc07735d6f59fe1617da160f2d39599d1190819a0fd7e016692e2a8f4"
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"children": [
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"moleculeId": "sa_47203657a08d36862e3d3502",
"parentId": "5141",
"isLeaf": false,
"molecule": {
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"inchikey": "SUUNXJMHBFNPRI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2"
},
"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2",
"reactionStepId": "sa_2c3c6055be33e1b1dba8301d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160185777A1;0395;1899376\",\"rsmi\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:23][CH2:24]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"},\"mapped_reaction_smiles\":\"[C:13](=[O:14])=[N:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:23][CH2:24]2>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[NH:15][c:16]1[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]1)[CH2:23][CH2:24]2\"}",
"reactionStep": {
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"reactionHash": "aea6fb6f8e67b7920e41b563fec83f19afd9f4336b55ac95fb303c9f0a933017"
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"children": [
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"moleculeId": "sa_421b97548973084185b4344c",
"parentId": "5142",
"isLeaf": true,
"molecule": {
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"inchikey": "HHIRBXHEYVDUAM-UHFFFAOYSA-N",
"smiles": "O=C=Nc1cccc(Cl)c1"
},
"smiles": "O=C=Nc1cccc(Cl)c1",
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"template": null,
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{
"id": "5144",
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"moleculeId": "sa_a6b3487cc75cb0ead46057c2",
"parentId": "5142",
"isLeaf": false,
"molecule": {
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"inchikey": "PMOHZPNLNJKKRE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1n[nH]c2c1CNCC2"
},
"smiles": "CCOC(=O)c1n[nH]c2c1CNCC2",
"reactionStepId": "sa_c32ed0bb8a71d0073b09c33a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160185777A1;0379;1899372\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][c:10]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:7][nH:8][c:9]2[CH2:14][CH2:13]1>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:13][CH2:14]2\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][c:10]2[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:7][nH:8][c:9]2[CH2:14][CH2:13]1>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][NH:12][CH2:13][CH2:14]2\"}",
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"smiles": "CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2",
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"metadata": "{\"annotations\":{\"ID\":\"US20160185777A1;0378;1899371\",\"rsmi\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:10]1[C:9](=O)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]1.[NH2:7][NH2:8]>CC(=O)O.CCOC(C)=O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2\"},\"mapped_reaction_smiles\":\"O=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:10]1[C:9](=O)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]1.[NH2:7][NH2:8]>CC(=O)O.CCOC(C)=O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[c:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2\"}",
"reactionStep": {
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{
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}
]
}
]
}
}