Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1
InChiKey
GUDKXSDAJRCSRC-UHFFFAOYSA-N
Route Signature
d0bc3b4423cdb2066dc72df990288e40d855d17a255ce7a9332dd824de69703e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_700c35db930b973b7f680c56",
"signature": "d0bc3b4423cdb2066dc72df990288e40d855d17a255ce7a9332dd824de69703e",
"contentHash": "88c28bdc9a8275e29bc4963e6f9996a20aa3e7f379766ce81259626d5f2f2c79",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_26064b38394299ab8096f93a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09966",
"moleculeId": "sa_cd14dbe4645fb7c4c91f9410",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_cd14dbe4645fb7c4c91f9410",
"inchikey": "GUDKXSDAJRCSRC-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9154",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_cd14dbe4645fb7c4c91f9410",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cd14dbe4645fb7c4c91f9410",
"inchikey": "GUDKXSDAJRCSRC-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1"
},
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1",
"reactionStepId": "sa_4e6553e07740357af66b4ca8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070203159A1;0094;490130\",\"rsmi\":\"IC[I:20].N[c:19]1[n:18][c:12](-[c:13]2[cH:14][cH:15][cH:16][o:17]2)[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21]1>CC(C)CCON=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([I:20])[n:21][c:22]23)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"IC[I:20].N[c:19]1[n:18][c:12](-[c:13]2[cH:14][cH:15][cH:16][o:17]2)[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21]1>CC(C)CCON=O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([I:20])[n:21][c:22]23)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_4e6553e07740357af66b4ca8",
"reactionHash": "35b1680d3decb0e82ec30db01cfac98cef8edd469d0db4faff5b36080364280c"
},
"children": [
{
"id": "9155",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_42af2409421c6b51620c2fd0",
"parentId": "9154",
"isLeaf": false,
"molecule": {
"id": "sa_42af2409421c6b51620c2fd0",
"inchikey": "LCUMBBXSKKIJQK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1"
},
"smiles": "COc1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1",
"reactionStepId": "sa_6699d0a6b573255a980eaf88",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070203159A1;0093;490129\",\"rsmi\":\"CCCC[Sn](CCCC)(CCCC)[c:13]1[cH:14][cH:15][cH:16][o:17]1.Cl[c:12]1[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21][c:19]([NH2:20])[n:18]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([NH2:20])[n:21][c:22]23)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"CCCC[Sn](CCCC)(CCCC)[c:13]1[cH:14][cH:15][cH:16][o:17]1.Cl[c:12]1[c:11]2[n:10][cH:9][n:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]3)[c:22]2[n:21][c:19]([NH2:20])[n:18]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12](-[c:13]4[cH:14][cH:15][cH:16][o:17]4)[n:18][c:19]([NH2:20])[n:21][c:22]23)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_6699d0a6b573255a980eaf88",
"reactionHash": "56416ed71a58b031ef2d27bba80233b38fc91d8afbf5b904b0c1670f376b871a"
},
"children": [
{
"id": "9156",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_b605b4595d1aba2d87324f1a",
"parentId": "9155",
"isLeaf": false,
"molecule": {
"id": "sa_b605b4595d1aba2d87324f1a",
"inchikey": "LEXCEQVTQKBTBX-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc3c(Cl)nc(N)nc32)cc1"
},
"smiles": "COc1ccc(Cn2cnc3c(Cl)nc(N)nc32)cc1",
"reactionStepId": "sa_1a9ee6024db063e1c5435269",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070203159A1;0089;490128\",\"rsmi\":\"Cl[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[nH:8]1[cH:9][n:10][c:11]2[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]23)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1.[nH:8]1[cH:9][n:10][c:11]2[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]12>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11]3[c:12]([Cl:13])[n:14][c:15]([NH2:16])[n:17][c:18]23)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_1a9ee6024db063e1c5435269",
"reactionHash": "09e1f72eb0efcae0f37ff1ed64521350ca7a8482325b7b0ee43e2b5aee022af0"
},
"children": [
{
"id": "9157",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_32414fe9877ead197e1bf13f",
"parentId": "9156",
"isLeaf": true,
"molecule": {
"id": "sa_32414fe9877ead197e1bf13f",
"inchikey": "MOHYOXXOKFQHDC-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)cc1"
},
"smiles": "COc1ccc(CCl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9158",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_1badee10a0cbb1e76008f35b",
"parentId": "9156",
"isLeaf": true,
"molecule": {
"id": "sa_1badee10a0cbb1e76008f35b",
"inchikey": "RYYIULNRIVUMTQ-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)c2[nH]cnc2n1"
},
"smiles": "Nc1nc(Cl)c2nc[nH]c2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "9159",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_fcadfd57591474aa69634f3d",
"parentId": "9155",
"isLeaf": true,
"molecule": {
"id": "sa_fcadfd57591474aa69634f3d",
"inchikey": "SANWDQJIWZEKOD-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccco1"
},
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1ccco1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "9160",
"routeId": "sa_700c35db930b973b7f680c56",
"moleculeId": "sa_8fc362ff50a73fbf1de075c8",
"parentId": "9154",
"isLeaf": true,
"molecule": {
"id": "sa_8fc362ff50a73fbf1de075c8",
"inchikey": "NZZFYRREKKOMAT-UHFFFAOYSA-N",
"smiles": "ICI"
},
"smiles": "ICI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}