Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1
InChiKey
YWZYDXVYZYWZJP-UHFFFAOYSA-N
Route Signature
0d10490f957e94a929e2ae6cf9d68e0723f0dc5dd723e3a04221c8a6f1a10c8f
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_62643c8c9cbb1e0175a4e944",
"signature": "0d10490f957e94a929e2ae6cf9d68e0723f0dc5dd723e3a04221c8a6f1a10c8f",
"contentHash": "9404d69a981834b9e60582d61b904d6439e96c7ec490f64bbf09b9b8b36f524d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_e6ffdf25e2c5b380e2f8360d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-02690",
"moleculeId": "sa_ae2ac4a3d83765e7c22bae75",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ae2ac4a3d83765e7c22bae75",
"inchikey": "YWZYDXVYZYWZJP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14827",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_ae2ac4a3d83765e7c22bae75",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ae2ac4a3d83765e7c22bae75",
"inchikey": "YWZYDXVYZYWZJP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1",
"reactionStepId": "sa_a5bd953fec51a1f9ae04c0aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298823A1;0734;798601\",\"rsmi\":\"Cl[c:19]1[c:13]2[c:11]([I:12])[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]3)(=[O:7])=[O:8])[c:14]2[n:15][c:16]([Cl:17])[n:18]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>C1COCCO1.CCCCO.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[NH:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"Cl[c:19]1[c:13]2[c:11]([I:12])[cH:10][n:9]([S:6]([c:5]3[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]3)(=[O:7])=[O:8])[c:14]2[n:15][c:16]([Cl:17])[n:18]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>C1COCCO1.CCCCO.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[NH:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_a5bd953fec51a1f9ae04c0aa",
"reactionHash": "0e41eda19bcf3f86b8f762a2fb16e6efcc3ea11862bf5748b5b0adead32bf1fb"
},
"children": [
{
"id": "14828",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_0403e643d3a438200effd223",
"parentId": "14827",
"isLeaf": false,
"molecule": {
"id": "sa_0403e643d3a438200effd223",
"inchikey": "ATYBQGYSTLWUBH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)nc(Cl)nc32)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)nc(Cl)nc32)cc1",
"reactionStepId": "sa_410c7a6c4cea8dc58b7b5f51",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298823A1;0412;798445\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[nH:9]1[cH:10][c:11]([I:12])[c:13]2[c:14]1[n:15][c:16]([Cl:17])[n:18][c:19]2[Cl:20]>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[Cl:20])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]1)(=[O:7])=[O:8].[nH:9]1[cH:10][c:11]([I:12])[c:13]2[c:14]1[n:15][c:16]([Cl:17])[n:18][c:19]2[Cl:20]>CN(C)c1ccncc1.ClCCl>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[cH:10][c:11]([I:12])[c:13]3[c:14]2[n:15][c:16]([Cl:17])[n:18][c:19]3[Cl:20])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_410c7a6c4cea8dc58b7b5f51",
"reactionHash": "c3f267fa73a6265d8878da015892fff6ea81b4bd2d2abd5336f48ccc49a7df82"
},
"children": [
{
"id": "14829",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_cd945afa263011d2260ca12b",
"parentId": "14828",
"isLeaf": false,
"molecule": {
"id": "sa_cd945afa263011d2260ca12b",
"inchikey": "RIRSSBIXHXMTLS-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2c(I)c[nH]c2n1"
},
"smiles": "Clc1nc(Cl)c2c(I)c[nH]c2n1",
"reactionStepId": "sa_4c1cf7014a8f8ee64046eb78",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090298823A1;0411;798444\",\"rsmi\":\"O=C1CCC(=O)N1[I:7].[Cl:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1>ClCCl>[Cl:1][c:2]1[n:3][c:4]2[c:5]([c:6]([I:7])[cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[I:7].[Cl:1][c:2]1[n:3][c:4]2[c:5]([cH:6][cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1>ClCCl>[Cl:1][c:2]1[n:3][c:4]2[c:5]([c:6]([I:7])[cH:8][nH:9]2)[c:10]([Cl:11])[n:12]1\"}",
"reactionStep": {
"id": "sa_4c1cf7014a8f8ee64046eb78",
"reactionHash": "bce614a86a8cd5e927152850465384e10aa295353a3fb8571af11badad8b8177"
},
"children": [
{
"id": "14830",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_2674bbc3874704f85fca042b",
"parentId": "14829",
"isLeaf": true,
"molecule": {
"id": "sa_2674bbc3874704f85fca042b",
"inchikey": "GHXBPCSSQOKKGB-UHFFFAOYSA-N",
"smiles": "Clc1nc(Cl)c2cc[nH]c2n1"
},
"smiles": "Clc1nc(Cl)c2cc[nH]c2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14831",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_e0a6dc663dcf837255678d0a",
"parentId": "14829",
"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": "14832",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "14828",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "14833",
"routeId": "sa_62643c8c9cbb1e0175a4e944",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "14827",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}