Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1
InChiKey
LWGKHBWPXNULPJ-UHFFFAOYSA-N
Route Signature
5e92b122f9eecbc6f5fd1f0ae1177a22d016e34938d42b06b7af9443b8ba92fc
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_8203b197b7659dccffda52fa",
"signature": "5e92b122f9eecbc6f5fd1f0ae1177a22d016e34938d42b06b7af9443b8ba92fc",
"contentHash": "3f97e40c223a8eb62547bf70a227b563bf88c6af38b20868569de4f59b54be85",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_ad1a8e39768a85e60ca6654d",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06739",
"moleculeId": "sa_62f2319ff100ca4f0fb5a9e3",
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_62f2319ff100ca4f0fb5a9e3",
"inchikey": "LWGKHBWPXNULPJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11676",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_62f2319ff100ca4f0fb5a9e3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_62f2319ff100ca4f0fb5a9e3",
"inchikey": "LWGKHBWPXNULPJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1"
},
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1",
"reactionStepId": "sa_34ced942819126bf7d56cdbf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120129897A1;0146;1219336\",\"rsmi\":\"O=[C:7]([c:6]1[c:4]([CH3:5])[n:3][c:2]([CH3:1])[n:27]1[CH3:28])[CH2:8]Br.[S:9]=[C:10]([NH:11][c:12]1[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]1)[NH2:26]>CCO>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6](-[c:7]2[cH:8][s:9][c:10]([NH:11][c:12]3[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]3)[n:26]2)[n:27]1[CH3:28]\"},\"mapped_reaction_smiles\":\"O=[C:7]([c:6]1[c:4]([CH3:5])[n:3][c:2]([CH3:1])[n:27]1[CH3:28])[CH2:8]Br.[S:9]=[C:10]([NH:11][c:12]1[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]1)[NH2:26]>CCO>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6](-[c:7]2[cH:8][s:9][c:10]([NH:11][c:12]3[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]3)[n:26]2)[n:27]1[CH3:28]\"}",
"reactionStep": {
"id": "sa_34ced942819126bf7d56cdbf",
"reactionHash": "305edf0ebd83b79ba5c9e16ab85da0a49a9f360f2da91e8ca5537f0b231fc32b"
},
"children": [
{
"id": "11677",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_75dfb7ba70cf884c34b1f4d4",
"parentId": "11676",
"isLeaf": false,
"molecule": {
"id": "sa_75dfb7ba70cf884c34b1f4d4",
"inchikey": "FKOMVTVFBZUMNT-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1C(=O)CBr"
},
"smiles": "Cc1nc(C)n(C)c1C(=O)CBr",
"reactionStepId": "sa_c5eaf00f762047d90af79442",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120129897A1;0102;1219320\",\"rsmi\":\"Br[Br:10].[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH3:9])[n:11]1[CH3:12]>Br.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH2:9][Br:10])[n:11]1[CH3:12]\"},\"mapped_reaction_smiles\":\"Br[Br:10].[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH3:9])[n:11]1[CH3:12]>Br.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH2:9][Br:10])[n:11]1[CH3:12]\"}",
"reactionStep": {
"id": "sa_c5eaf00f762047d90af79442",
"reactionHash": "e88a2ac5320067a9b7f18998b52375d8aa42234159041860ef2d71a61233fecb"
},
"children": [
{
"id": "11678",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "11677",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11679",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_8a5560d8c8d1e0d135f10278",
"parentId": "11677",
"isLeaf": true,
"molecule": {
"id": "sa_8a5560d8c8d1e0d135f10278",
"inchikey": "PMPCLPHTYZQVSF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1c(C)nc(C)n1C"
},
"smiles": "CC(=O)c1c(C)nc(C)n1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11680",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_6a444686f6c28dc5e43000a4",
"parentId": "11676",
"isLeaf": false,
"molecule": {
"id": "sa_6a444686f6c28dc5e43000a4",
"inchikey": "XMXAILUFOITCPE-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1NC(N)=S"
},
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1NC(N)=S",
"reactionStepId": "sa_5962d79b714dd5a764d1229e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120129897A1;0140;1219333\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([N:7]=[C:8]=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1.[NH3:9]>CO>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([NH:7][C:8]([NH2:9])=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([N:7]=[C:8]=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1.[NH3:9]>CO>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([NH:7][C:8]([NH2:9])=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_5962d79b714dd5a764d1229e",
"reactionHash": "71cbdd834458d22c4e649494cfa142207577a9db43cf82d9c84c5c0bead4c356"
},
"children": [
{
"id": "11681",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_ced35eb385413ec73a97430c",
"parentId": "11680",
"isLeaf": true,
"molecule": {
"id": "sa_ced35eb385413ec73a97430c",
"inchikey": "CBICBXCCGPHBAL-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1N=C=S"
},
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1N=C=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11682",
"routeId": "sa_8203b197b7659dccffda52fa",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "11680",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}