Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl
InChiKey
JKUPDHLFBWRKPT-UHFFFAOYSA-N
Route Signature
206fbc24f6bcf89fbc8e8f32bd06aa166623a9d809ddd341b2d3d20f5419cf55
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f4730fe62a5a10f81d0fc4c5",
"signature": "206fbc24f6bcf89fbc8e8f32bd06aa166623a9d809ddd341b2d3d20f5419cf55",
"contentHash": "6b9879f64bed47b6cfd0fb1bf3ef20c442a38dc11aa6b3909f2fbc423b836b89",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a55f7f84508e405289639c85",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05322",
"moleculeId": "sa_df3c394044288e27db3d0cdd",
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_df3c394044288e27db3d0cdd",
"inchikey": "JKUPDHLFBWRKPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7663",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_df3c394044288e27db3d0cdd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_df3c394044288e27db3d0cdd",
"inchikey": "JKUPDHLFBWRKPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"smiles": "CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl",
"reactionStepId": "sa_f42117e84b1a52c504c203c5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150152096A1;1028;1697862\",\"rsmi\":\"Br[CH2:8][C:7]1=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:27]([c:28]2[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]2)[N:26]=[C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)[NH:18]1.[NH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[C:15](=[O:16])[OH:17]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH:14]2[C:15](=[O:16])[OH:17])[NH:18][C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)=[N:26][CH:27]1[c:28]1[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][C:7]1=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH:27]([c:28]2[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]2)[N:26]=[C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)[NH:18]1.[NH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH:14]1[C:15](=[O:16])[OH:17]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH:14]2[C:15](=[O:16])[OH:17])[NH:18][C:19]([c:20]2[n:21][cH:22][cH:23][n:24][cH:25]2)=[N:26][CH:27]1[c:28]1[c:29]([Cl:30])[cH:31][c:32]([F:33])[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_f42117e84b1a52c504c203c5",
"reactionHash": "bee194d32c75e2051b8bbe7f43d6cd4b031fda5d5bc551e834fa18058b03db48"
},
"children": [
{
"id": "7664",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_2f78451b1c04f6033f6a489e",
"parentId": "7663",
"isLeaf": true,
"molecule": {
"id": "sa_2f78451b1c04f6033f6a489e",
"inchikey": "JUNOWSHJELIDQP-UHFFFAOYSA-N",
"smiles": "O=C(O)C1COCCN1"
},
"smiles": "O=C(O)C1COCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7665",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_f1c905e48af0c563676144fd",
"parentId": "7663",
"isLeaf": false,
"molecule": {
"id": "sa_f1c905e48af0c563676144fd",
"inchikey": "XYDHLRZJMUYUNE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(CBr)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"smiles": "CCOC(=O)C1=C(CBr)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl",
"reactionStepId": "sa_2347460528088e8a0862a960",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150152096A1;1025;1697861\",\"rsmi\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][Br:9])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH2:8][Br:9])[NH:10][C:11]([c:12]2[n:13][cH:14][cH:15][n:16][cH:17]2)=[N:18][CH:19]1[c:20]1[c:21]([Cl:22])[cH:23][c:24]([F:25])[cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_2347460528088e8a0862a960",
"reactionHash": "5793f361dc0189f0c23b503fa1715ae64b44756f80454aa9b44e61ab4a81f050"
},
"children": [
{
"id": "7666",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_0b2d50ecb74d814b11d2c074",
"parentId": "7665",
"isLeaf": false,
"molecule": {
"id": "sa_0b2d50ecb74d814b11d2c074",
"inchikey": "JHYBXGXGXWYKKX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(C)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl"
},
"smiles": "CCOC(=O)C1=C(C)NC(c2cnccn2)=NC1c1ccc(F)cc1Cl",
"reactionStepId": "sa_dcd440a35eb6104f95fdd53f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150152096A1;1022;1697860\",\"rsmi\":\"O=[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].O=[CH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1.[NH2:9][C:10]([c:11]1[n:12][cH:13][cH:14][n:15][cH:16]1)=[NH:17]>Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:9][C:10]([c:11]2[n:12][cH:13][cH:14][n:15][cH:16]2)=[N:17][CH:18]1[c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"O=[C:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].O=[CH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1.[NH2:9][C:10]([c:11]1[n:12][cH:13][cH:14][n:15][cH:16]1)=[NH:17]>Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([CH3:8])[NH:9][C:10]([c:11]2[n:12][cH:13][cH:14][n:15][cH:16]2)=[N:17][CH:18]1[c:19]1[c:20]([Cl:21])[cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_dcd440a35eb6104f95fdd53f",
"reactionHash": "a6a318920822d5eeddaad2c968976d635a5e88eacd79408c5cee2fc39f044b4c"
},
"children": [
{
"id": "7667",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_ee4874b047e93bf509403b5b",
"parentId": "7666",
"isLeaf": true,
"molecule": {
"id": "sa_ee4874b047e93bf509403b5b",
"inchikey": "CEEVRMDYKKNRAW-UHFFFAOYSA-N",
"smiles": "N=C(N)c1cnccn1"
},
"smiles": "N=C(N)c1cnccn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7668",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_575e8906d23395c35310549d",
"parentId": "7666",
"isLeaf": true,
"molecule": {
"id": "sa_575e8906d23395c35310549d",
"inchikey": "KMQWNQKESAHDKD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)cc1Cl"
},
"smiles": "O=Cc1ccc(F)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7669",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_04d7157cbc6fee971dbac9ab",
"parentId": "7666",
"isLeaf": true,
"molecule": {
"id": "sa_04d7157cbc6fee971dbac9ab",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"smiles": "CCOC(=O)CC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7670",
"routeId": "sa_f4730fe62a5a10f81d0fc4c5",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "7665",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}