Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](Oc1cc(Br)cc(Nc2cccnc2)c1)(c1ccccc1)c1ccccc1
InChiKey
XUAPPHGPCDOSLF-UHFFFAOYSA-N
Route Content Hash
b824db403a3220bc918f3abb5d1801df30fc117d68b125341b3fa81325edd51b
Route Signature
d81d5eb7608c57df6dd82336efc45571fa78d51088a3075453659402595c12c0
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d6g01z9a8dduwo0gyxm",
"signature": "126cb52fdf820abb0de0c5d41c98af87b9543374add59de705fa203cf6da33a1",
"contentHash": "7cef4114560d0d4d02a6685edcb727e1dc1f81584c605a6f037bce9f2a84964d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d6g01z6a8ddf23xlbk9",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01630",
"moleculeId": "wvgu8uj89ttnhj27lhvlxyaj",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wvgu8uj89ttnhj27lhvlxyaj",
"inchikey": "XUAPPHGPCDOSLF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](Oc1cc(Br)cc(Nc2cccnc2)c1)(c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d6h01zaa8dd1aokemnp",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "wvgu8uj89ttnhj27lhvlxyaj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093479A1;0514;687972\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1.[OH:6][c:7]1[cH:8][c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][n:15][cH:16]2)[cH:17][c:18]([Br:19])[cH:20]1>CN(C)C=O.COC(C)(C)C.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([O:6][c:7]1[cH:8][c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][n:15][cH:16]2)[cH:17][c:18]([Br:19])[cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "wvgu8uj89ttnhj27lhvlxyaj",
"inchikey": "XUAPPHGPCDOSLF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](Oc1cc(Br)cc(Nc2cccnc2)c1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0d6h01zba8ddyqr4qb48",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "xolvndyppjmi8eqluydbe0te",
"parentId": "cmisc0d6h01zaa8dd1aokemnp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xolvndyppjmi8eqluydbe0te",
"inchikey": "MHYGQXWCZAYSLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0d6h01zca8ddt1l432ej",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "vsietkslr48nzjnd2i4ov26b",
"parentId": "cmisc0d6h01zaa8dd1aokemnp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093479A1;0513;687971\",\"rsmi\":\"COc1ccc(C[O:1][c:2]2[cH:3][c:4]([Br:5])[cH:6][c:7]([NH:8][c:9]3[cH:10][cH:11][cH:12][n:13][cH:14]3)[cH:15]2)cc1>CSc1ccccc1.O.O=C(O)C(F)(F)F>[OH:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([NH:8][c:9]2[cH:10][cH:11][cH:12][n:13][cH:14]2)[cH:15]1\"}",
"molecule": {
"id": "vsietkslr48nzjnd2i4ov26b",
"inchikey": "BIWCALVVGGZONL-UHFFFAOYSA-N",
"smiles": "Oc1cc(Br)cc(Nc2cccnc2)c1"
},
"children": [
{
"id": "cmisc0d6h01zda8ddgzbzddir",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "bp968tcnr1xf78ckkl4lrqkd",
"parentId": "cmisc0d6h01zca8ddt1l432ej",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093479A1;0391;687947\",\"rsmi\":\"Br[c:14]1[cH:13][c:11]([Br:12])[cH:10][c:9]([O:8][CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]2)[cH:22]1.[NH2:15][c:16]1[cH:17][cH:18][cH:19][n:20][cH:21]1>CC(C)(C)O.CCCCCCC.CCOC(C)=O.CCOC(C)=O.Cc1ccccc1.ClC(Cl)Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.Cl.[Na+].[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][c:14]([NH:15][c:16]3[cH:17][cH:18][cH:19][n:20][cH:21]3)[cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "bp968tcnr1xf78ckkl4lrqkd",
"inchikey": "VFMBQVGVHAXEKX-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2cc(Br)cc(Nc3cccnc3)c2)cc1"
},
"children": [
{
"id": "cmisc0d6h01zea8ddcohuv87f",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "xo54yuwsyrtoojvbefherwql",
"parentId": "cmisc0d6h01zda8ddgzbzddir",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090093479A1;0389;687945\",\"rsmi\":\"O=[N+]([O-])[c:9]1[cH:10][c:11]([Br:12])[cH:13][c:14]([Br:15])[cH:16]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:17][cH:18]1>CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C(=O)N(C)C.Br.[K+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][c:14]([Br:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "xo54yuwsyrtoojvbefherwql",
"inchikey": "VGUGTIFUFUMFLE-UHFFFAOYSA-N",
"smiles": "COc1ccc(COc2cc(Br)cc(Br)c2)cc1"
},
"children": [
{
"id": "cmisc0d6h01zga8ddkafc3mxe",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "ryhqs9ksh1pastrshzkxycw7",
"parentId": "cmisc0d6h01zea8ddcohuv87f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ryhqs9ksh1pastrshzkxycw7",
"inchikey": "MSHFRERJPWKJFX-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)cc1"
},
"children": []
},
{
"id": "cmisc0d6i01zha8dd79xoxsjl",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "d4bsf2c04yyfh9crxq0dcbl0",
"parentId": "cmisc0d6h01zea8ddcohuv87f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d4bsf2c04yyfh9crxq0dcbl0",
"inchikey": "ZWBHGBWABMAWOV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(Br)cc(Br)c1"
},
"children": []
}
]
},
{
"id": "cmisc0d6h01zfa8dd9cuxxc3t",
"routeId": "cmisc0d6g01z9a8dduwo0gyxm",
"moleculeId": "najf0mw5e7lthdahc7d2m022",
"parentId": "cmisc0d6h01zda8ddgzbzddir",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "najf0mw5e7lthdahc7d2m022",
"inchikey": "CUYKNJBYIJFRCU-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1"
},
"children": []
}
]
}
]
}
]
}
}