Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC
InChiKey
KDVKWNMVGUPUFR-UHFFFAOYSA-N
Route Signature
271619c27c41949f31777e4b8291ff15f83dc7219ca791bf982b7b46fd873ed5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_de19cc3d0e56dd1df004f16f",
"signature": "271619c27c41949f31777e4b8291ff15f83dc7219ca791bf982b7b46fd873ed5",
"contentHash": "e809739c49093d3b0a603c2ac922c3a4665bc57c8f8a871ebcac4c0740345f14",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_85470fb5b4908be3a36de396",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09293",
"moleculeId": "sa_ea49ad9f3feebb395d4a3b4c",
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ea49ad9f3feebb395d4a3b4c",
"inchikey": "KDVKWNMVGUPUFR-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16558",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_ea49ad9f3feebb395d4a3b4c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ea49ad9f3feebb395d4a3b4c",
"inchikey": "KDVKWNMVGUPUFR-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC"
},
"smiles": "CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1OC",
"reactionStepId": "sa_0078b86b2c9c0dddf48f26d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070244156A1;0623;507678\",\"rsmi\":\"Br[CH2:8][C:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:7].Cl[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][N:9]([c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1)[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][C:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:7].Cl[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1.[NH2:9][c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][N:9]([c:10]1[cH:11][cH:12][c:13]([CH3:14])[cH:15][cH:16]1)[S:17](=[O:18])(=[O:19])[c:20]1[c:21]([O:22][CH3:23])[cH:24][c:25]([CH3:26])[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_0078b86b2c9c0dddf48f26d8",
"reactionHash": "e841b75b951dae3e023bebd5e0a56a4e520f45502ad9298ef9e5ff6d3c7952a6"
},
"children": [
{
"id": "16559",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_c6efbcd575ba8fc1cbbaa874",
"parentId": "16558",
"isLeaf": true,
"molecule": {
"id": "sa_c6efbcd575ba8fc1cbbaa874",
"inchikey": "BEDNMYGUVYQPTP-UHFFFAOYSA-N",
"smiles": "COc1cc(C)ccc1S(=O)(=O)Cl"
},
"smiles": "COc1cc(C)ccc1S(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16560",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_6d3964455e81a88467c2e3a5",
"parentId": "16558",
"isLeaf": false,
"molecule": {
"id": "sa_6d3964455e81a88467c2e3a5",
"inchikey": "LHNPENNQGSGOTO-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)CBr"
},
"smiles": "CCN(CC)C(=O)CBr",
"reactionStepId": "sa_cc9543cc685480c2882cacda",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070244156A1;0617;507676\",\"rsmi\":\"Br[C:6](=[O:7])[CH2:8][Br:9].[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][Br:9]\"},\"mapped_reaction_smiles\":\"Br[C:6](=[O:7])[CH2:8][Br:9].[CH3:1][CH2:2][NH:3][CH2:4][CH3:5]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[CH2:8][Br:9]\"}",
"reactionStep": {
"id": "sa_cc9543cc685480c2882cacda",
"reactionHash": "abbd19bb07df5f1bedc1251e35ddbee8f28dfb3dc768000c92aa8fb33d2710c1"
},
"children": [
{
"id": "16561",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_d5617e2f68afbcf4c5d3db93",
"parentId": "16560",
"isLeaf": true,
"molecule": {
"id": "sa_d5617e2f68afbcf4c5d3db93",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"smiles": "CCNCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16562",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_1b1bf61c4ef68f1b358f3340",
"parentId": "16560",
"isLeaf": true,
"molecule": {
"id": "sa_1b1bf61c4ef68f1b358f3340",
"inchikey": "LSTRKXWIZZZYAS-UHFFFAOYSA-N",
"smiles": "O=C(Br)CBr"
},
"smiles": "O=C(Br)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16563",
"routeId": "sa_de19cc3d0e56dd1df004f16f",
"moleculeId": "sa_89dfdd31216a4906a4fac93c",
"parentId": "16558",
"isLeaf": true,
"molecule": {
"id": "sa_89dfdd31216a4906a4fac93c",
"inchikey": "RZXMPPFPUUCRFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1"
},
"smiles": "Cc1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}