Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](Oc1nc(-c2ccc(C3CC3)nc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChiKey
WEAPUKHGRBTBGN-IUODEOHRSA-N
Route Content Hash
10d2c43ddd7435142f7bcdc649299fea0a2cb18a4bfd593518e618890a830a3e
Route Signature
41b44b936bf96d319002ca65239dc9f96e24f67d69d74f1ad65defff80ade399
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ag402227qddovbtl4un",
"signature": "41b44b936bf96d319002ca65239dc9f96e24f67d69d74f1ad65defff80ade399",
"contentHash": "10d2c43ddd7435142f7bcdc649299fea0a2cb18a4bfd593518e618890a830a3e",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ag402217qdd9nxa5sj2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03894",
"moleculeId": "m0lg495b4l2tr5bd9y0h4i50",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m0lg495b4l2tr5bd9y0h4i50",
"inchikey": "WEAPUKHGRBTBGN-IUODEOHRSA-N",
"smiles": "C[C@@H](Oc1nc(-c2ccc(C3CC3)nc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ag502237qddi2ec3dcm",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "m0lg495b4l2tr5bd9y0h4i50",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244446A1;0383;1925489\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:8][cH:9][c:10]([CH:11]3[CH2:12][CH2:13]3)[n:14][cH:15]2)OC1(C)C.Cl[c:6]1[n:5][c:4]([O:3][C@H:2]([CH3:1])[C@H:23]2[CH2:24][NH:25][C:26](=[O:27])[CH2:28]2)[c:22]2[c:17]([cH:16]1)[n:18][n:19]([CH3:20])[cH:21]2>CC(=O)N(C)C.O=C(O)O.[Na+].[Na+]>[CH3:1][C@@H:2]([O:3][c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([CH:11]3[CH2:12][CH2:13]3)[n:14][cH:15]2)[cH:16][c:17]2[n:18][n:19]([CH3:20])[cH:21][c:22]12)[C@H:23]1[CH2:24][NH:25][C:26](=[O:27])[CH2:28]1\"}",
"molecule": {
"id": "m0lg495b4l2tr5bd9y0h4i50",
"inchikey": "WEAPUKHGRBTBGN-IUODEOHRSA-N",
"smiles": "C[C@@H](Oc1nc(-c2ccc(C3CC3)nc2)cc2nn(C)cc12)[C@H]1CNC(=O)C1"
},
"children": [
{
"id": "cmisc0ag502247qddjywb4vou",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "t36m88n5vym3jkuhr1nvbs9h",
"parentId": "cmisc0ag502237qddi2ec3dcm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t36m88n5vym3jkuhr1nvbs9h",
"inchikey": "XJHHJKRQUDXIKL-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0ag502257qddgpbc9xrs",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "pgc9fen9hqmeqpm9c078bejd",
"parentId": "cmisc0ag502237qddi2ec3dcm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244446A1;0307;1925469\",\"rsmi\":\"COc1ccc([C@H](C)[N:17]2[CH2:16][C@H:15]([C@@H:2]([CH3:1])[O:3][c:4]3[n:5][c:6]([Cl:7])[cH:8][c:9]4[n:10][n:11]([CH3:12])[cH:13][c:14]34)[CH2:20][C:18]2=[O:19])cc1>COc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][C@@H:2]([O:3][c:4]1[n:5][c:6]([Cl:7])[cH:8][c:9]2[n:10][n:11]([CH3:12])[cH:13][c:14]12)[C@H:15]1[CH2:16][NH:17][C:18](=[O:19])[CH2:20]1\"}",
"molecule": {
"id": "pgc9fen9hqmeqpm9c078bejd",
"inchikey": "PSQIYEWHKQZCDV-HTQZYQBOSA-N",
"smiles": "C[C@@H](Oc1nc(Cl)cc2nn(C)cc12)[C@H]1CNC(=O)C1"
},
"children": [
{
"id": "cmisc0ag502267qddj5pw5eoq",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "e325o59fcnetsqq5pp5o66oi",
"parentId": "cmisc0ag502257qddgpbc9xrs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244446A1;0302;1925468\",\"rsmi\":\"Cl[c:15]1[n:16][c:17]([Cl:18])[cH:19][c:20]2[n:21][n:22]([CH3:23])[cH:24][c:25]12.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@H:7]([CH3:8])[N:9]2[CH2:10][C@H:11]([C@@H:12]([CH3:13])[OH:14])[CH2:26][C:27]2=[O:28])[cH:29][cH:30]1>C1COCCO1.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@H:7]([CH3:8])[N:9]2[CH2:10][C@H:11]([C@@H:12]([CH3:13])[O:14][c:15]3[n:16][c:17]([Cl:18])[cH:19][c:20]4[n:21][n:22]([CH3:23])[cH:24][c:25]34)[CH2:26][C:27]2=[O:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "e325o59fcnetsqq5pp5o66oi",
"inchikey": "KVSCWTPCAJMLAR-SQWLQELKSA-N",
"smiles": "COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3nc(Cl)cc4nn(C)cc34)CC2=O)cc1"
},
"children": [
{
"id": "cmisc0ag502277qddjzibj56b",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "ji4m9hmlc6zbjzaeyt6t1odf",
"parentId": "cmisc0ag502267qddj5pw5eoq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160244446A1;0146;1925442\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@H:7]([CH3:8])[N:9]2[CH2:10][C@H:11]([C:12]([CH3:13])=[O:14])[CH2:15][C:16]2=[O:17])[cH:18][cH:19]1>CC#N.Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1.O.O=CO.Cl.Cl.Cl.Cl.[Ir+3].[Ir+3].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C@H:7]([CH3:8])[N:9]2[CH2:10][C@H:11]([C@@H:12]([CH3:13])[OH:14])[CH2:15][C:16]2=[O:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "ji4m9hmlc6zbjzaeyt6t1odf",
"inchikey": "PMHXOVWGWGSGGS-DMDPSCGWSA-N",
"smiles": "COc1ccc([C@H](C)N2C[C@H]([C@@H](C)O)CC2=O)cc1"
},
"children": [
{
"id": "cmisc0ag602297qddx8izc8de",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "j9s2wus72lft591pzv0twfzg",
"parentId": "cmisc0ag502277qddjzibj56b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j9s2wus72lft591pzv0twfzg",
"inchikey": "XZXAYJGAMIYAIZ-GXFFZTMASA-N",
"smiles": "COc1ccc([C@H](C)N2C[C@H](C(C)=O)CC2=O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0ag502287qddqohewtye",
"routeId": "cmisc0ag402227qddovbtl4un",
"moleculeId": "rvd4a65wc455znt1icy8qeat",
"parentId": "cmisc0ag502267qddj5pw5eoq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rvd4a65wc455znt1icy8qeat",
"inchikey": "GFBYXQRFRNIEEM-UHFFFAOYSA-N",
"smiles": "Cn1cc2c(Cl)nc(Cl)cc2n1"
},
"children": []
}
]
}
]
}
]
}
}