Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1
InChiKey
KDXOPJLFWJBVTG-UHFFFAOYSA-N
Route Signature
12f9f7b996f2d1e08405240d5aa8d0220268c2f81ebacd293dce8a3a325ab9d5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_65999313198865ce8fe4d074",
"signature": "12f9f7b996f2d1e08405240d5aa8d0220268c2f81ebacd293dce8a3a325ab9d5",
"contentHash": "c3b47d8b6340458d9b2e08bd9496a03327a76ead2ecf19a8a49b7cdbc35a5f41",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bb737b363836f177a2f7892d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09008",
"moleculeId": "sa_68eb265754af9bb05f81af30",
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_68eb265754af9bb05f81af30",
"inchikey": "KDXOPJLFWJBVTG-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16521",
"routeId": "sa_65999313198865ce8fe4d074",
"moleculeId": "sa_68eb265754af9bb05f81af30",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_68eb265754af9bb05f81af30",
"inchikey": "KDXOPJLFWJBVTG-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1"
},
"smiles": "CCN(CC)CCCOc1ccc(N2C(=O)C(=Nc3cccc(C(F)(F)F)c3)c3ccccc32)cc1",
"reactionStepId": "sa_bd3bce860d81a82b4d7236bd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060172989A1;0120;373662\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>CC#N>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>CC#N>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][O:9][c:10]1[cH:11][cH:12][c:13]([N:14]2[C:15](=[O:16])[C:17](=[N:18][c:19]3[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28]3)[c:29]3[c:30]2[cH:31][cH:32][cH:33][cH:34]3)[cH:35][cH:36]1\"}",
"reactionStep": {
"id": "sa_bd3bce860d81a82b4d7236bd",
"reactionHash": "d9addcc3d6d0fa554f615078ad3ae0d1027322cdbcbbc58081fa7ff537e581d6"
},
"children": [
{
"id": "16522",
"routeId": "sa_65999313198865ce8fe4d074",
"moleculeId": "sa_d5617e2f68afbcf4c5d3db93",
"parentId": "16521",
"isLeaf": true,
"molecule": {
"id": "sa_d5617e2f68afbcf4c5d3db93",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"smiles": "CCNCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16523",
"routeId": "sa_65999313198865ce8fe4d074",
"moleculeId": "sa_4050424b4b2f866eb9af8545",
"parentId": "16521",
"isLeaf": false,
"molecule": {
"id": "sa_4050424b4b2f866eb9af8545",
"inchikey": "LWEBZCLVJJHMMJ-UHFFFAOYSA-N",
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(OCCCBr)cc1"
},
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(OCCCBr)cc1",
"reactionStepId": "sa_c92f17667d3f0dd24b725684",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060172989A1;0108;373661\",\"rsmi\":\"Br[CH2:27][CH2:28][CH2:29][Br:30].[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([OH:26])[cH:31][cH:32]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][Br:30])[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:27][CH2:28][CH2:29][Br:30].[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([OH:26])[cH:31][cH:32]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]1[C:3](=[N:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[N:21]1[c:22]1[cH:23][cH:24][c:25]([O:26][CH2:27][CH2:28][CH2:29][Br:30])[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_c92f17667d3f0dd24b725684",
"reactionHash": "b6299abcad92e26e0a8b43eda9cd90d1477c80ee7dc7b0d6f26dec31ed571e10"
},
"children": [
{
"id": "16524",
"routeId": "sa_65999313198865ce8fe4d074",
"moleculeId": "sa_e7a0e2a8bae1aa2177d1b502",
"parentId": "16523",
"isLeaf": true,
"molecule": {
"id": "sa_e7a0e2a8bae1aa2177d1b502",
"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"smiles": "BrCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16525",
"routeId": "sa_65999313198865ce8fe4d074",
"moleculeId": "sa_11abd59a25ede5efd0743ff9",
"parentId": "16523",
"isLeaf": true,
"molecule": {
"id": "sa_11abd59a25ede5efd0743ff9",
"inchikey": "XDGXUWWNNCNNKZ-UHFFFAOYSA-N",
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)cc1"
},
"smiles": "O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}