Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O
InChiKey
FTUQOOCIIGWEBS-UHFFFAOYSA-N
Route Signature
8333c1dd21573e78eea93de93ae3b9c2c44235c7c33035f3da442ec40dee5cae
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c9d6207213b5379dd1a7fb8e",
"signature": "8333c1dd21573e78eea93de93ae3b9c2c44235c7c33035f3da442ec40dee5cae",
"contentHash": "2cbc4a1cc6f4a3dd8d8f46fe0af162634fbb292b0997b3fa44bb11720dbe0d0e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_66e81c9d22cfefde28f3a899",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09816",
"moleculeId": "sa_306290112bc7aab4391ebe8b",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_306290112bc7aab4391ebe8b",
"inchikey": "FTUQOOCIIGWEBS-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16687",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_306290112bc7aab4391ebe8b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_306290112bc7aab4391ebe8b",
"inchikey": "FTUQOOCIIGWEBS-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O"
},
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCOS(N)(=O)=O",
"reactionStepId": "sa_abfca99edb0a8ac4a107aef8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080096903A1;0206;565198\",\"rsmi\":\"Cl[S:26]([NH2:27])(=[O:28])=[O:29].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:30]2[n:31][c:32]([F:33])[n:34]1>CN(C)C=O.O=C(O)O.[Ca+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][O:25][S:26]([NH2:27])(=[O:28])=[O:29])[c:30]2[n:31][c:32]([F:33])[n:34]1\"},\"mapped_reaction_smiles\":\"Cl[S:26]([NH2:27])(=[O:28])=[O:29].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:30]2[n:31][c:32]([F:33])[n:34]1>CN(C)C=O.O=C(O)O.[Ca+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][O:25][S:26]([NH2:27])(=[O:28])=[O:29])[c:30]2[n:31][c:32]([F:33])[n:34]1\"}",
"reactionStep": {
"id": "sa_abfca99edb0a8ac4a107aef8",
"reactionHash": "3ee951a63298210529991c42b8a6ece201eb0ce92bd2c79f0abb10fae448f1bd"
},
"children": [
{
"id": "16688",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_184512b369c216ff9ad3e301",
"parentId": "16687",
"isLeaf": false,
"molecule": {
"id": "sa_184512b369c216ff9ad3e301",
"inchikey": "MOXJNTMGEYNFNI-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCO"
},
"smiles": "Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCCCCCO",
"reactionStepId": "sa_587f4f12cbec71c8db3d81b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080096903A1;0205;565197\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])cc1.[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:26]2[n:27][c:28]([F:29])[n:30]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:26]2[n:27][c:28]([F:29])[n:30]1\"},\"mapped_reaction_smiles\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])cc1.[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:26]2[n:27][c:28]([F:29])[n:30]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[n:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][OH:25])[c:26]2[n:27][c:28]([F:29])[n:30]1\"}",
"reactionStep": {
"id": "sa_587f4f12cbec71c8db3d81b3",
"reactionHash": "f3d3a84065d552c23b663e0d421d4bc6135612a9f01ad211f7aca84a925f5173"
},
"children": [
{
"id": "16689",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_7c4048629523102538cd2151",
"parentId": "16688",
"isLeaf": false,
"molecule": {
"id": "sa_7c4048629523102538cd2151",
"inchikey": "YQGVBZLTRCRSOU-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2[nH]c(Cc3cc4c(cc3I)OCO4)nc12"
},
"smiles": "Nc1nc(F)nc2[nH]c(Cc3cc4c(cc3I)OCO4)nc12",
"reactionStepId": "sa_36fbe640f4ccb6a6727c4861",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080096903A1;0250;565230\",\"rsmi\":\"O=C1CCC(=O)N1[I:13].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][cH:12]3)[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1>CC(=O)O.Cl.Cl.[Zn+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[I:13].[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][cH:12]3)[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1>CC(=O)O.Cl.Cl.[Zn+2]>[NH2:1][c:2]1[c:3]2[n:4][c:5]([CH2:6][c:7]3[cH:8][c:9]4[c:10]([cH:11][c:12]3[I:13])[O:14][CH2:15][O:16]4)[nH:17][c:18]2[n:19][c:20]([F:21])[n:22]1\"}",
"reactionStep": {
"id": "sa_36fbe640f4ccb6a6727c4861",
"reactionHash": "092afb8fbc70fa8370e65fca1a75349ce3d578fad510921190bbc7cbca789ec6"
},
"children": [
{
"id": "16690",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_db1aa4b59b537590cd39012d",
"parentId": "16689",
"isLeaf": true,
"molecule": {
"id": "sa_db1aa4b59b537590cd39012d",
"inchikey": "KHYVIWASHBWTQC-UHFFFAOYSA-N",
"smiles": "Nc1nc(F)nc2[nH]c(Cc3ccc4c(c3)OCO4)nc12"
},
"smiles": "Nc1nc(F)nc2[nH]c(Cc3ccc4c(c3)OCO4)nc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16691",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_e0a6dc663dcf837255678d0a",
"parentId": "16689",
"isLeaf": true,
"molecule": {
"id": "sa_e0a6dc663dcf837255678d0a",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"smiles": "O=C1CCC(=O)N1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16692",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_9f8dbdcf16fcfaa0f41439ec",
"parentId": "16688",
"isLeaf": true,
"molecule": {
"id": "sa_9f8dbdcf16fcfaa0f41439ec",
"inchikey": "ZITQJHPLVGYWRC-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCCCCCCO)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)OCCCCCCCO)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16693",
"routeId": "sa_c9d6207213b5379dd1a7fb8e",
"moleculeId": "sa_67911f19c442d13879d68c32",
"parentId": "16687",
"isLeaf": true,
"molecule": {
"id": "sa_67911f19c442d13879d68c32",
"inchikey": "QAHVHSLSRLSVGS-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)Cl"
},
"smiles": "NS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}