Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OCC(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChiKey
PQJOOIIEOKIRNE-VOFPXKNKSA-N
Route Content Hash
6da67ebb2409e240e5f94b83c7b66da2aa2a59197279108d1c5c2c79a988e184
Route Signature
890a17a208d6c8e9f131f3a32c9b944bde1d524480897005bc01d813f9747c17
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxr00z3zfddofzlftv1",
"signature": "890a17a208d6c8e9f131f3a32c9b944bde1d524480897005bc01d813f9747c17",
"contentHash": "6da67ebb2409e240e5f94b83c7b66da2aa2a59197279108d1c5c2c79a988e184",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxr00z2zfdd7k4s5kfa",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01282",
"moleculeId": "o34q636l2yev221e4l8253v6",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o34q636l2yev221e4l8253v6",
"inchikey": "PQJOOIIEOKIRNE-VOFPXKNKSA-N",
"smiles": "CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OCC(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxr00z4zfdddc8r9ick",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "o34q636l2yev221e4l8253v6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0228;1371122\",\"rsmi\":\"Br[c:4]1[cH:5][c:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][CH:14]([F:15])[F:16])[cH:17][cH:18]2)[c:19]([Cl:20])[cH:21][cH:22]1.C[Si](C)(C)[O:26][CH2:25][C@H:24]1[O:23][C:3](=O)[C@H:31]([O:32][Si](C)(C)C)[C@@H:29]([O:30][Si](C)(C)C)[C@@H:27]1[O:28][Si](C)(C)C.[CH3:1][OH:2]>CCCCCC.COC(C)(C)C.CS(=O)(=O)O.O=C(O)O.[Li]CCCC.[Na+]>[CH3:1][O:2][C@@:3]1([c:4]2[cH:5][c:6]([CH2:7][c:8]3[cH:9][cH:10][c:11]([O:12][CH2:13][CH:14]([F:15])[F:16])[cH:17][cH:18]3)[c:19]([Cl:20])[cH:21][cH:22]2)[O:23][C@H:24]([CH2:25][OH:26])[C@@H:27]([OH:28])[C@H:29]([OH:30])[C@H:31]1[OH:32]\"}",
"molecule": {
"id": "o34q636l2yev221e4l8253v6",
"inchikey": "PQJOOIIEOKIRNE-VOFPXKNKSA-N",
"smiles": "CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OCC(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"children": [
{
"id": "cmisbzwxs00z5zfddhbbk1gc8",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzwxr00z4zfdddc8r9ick",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzwxs00z6zfddxvfpr0bp",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "ouow6jfx3orp599nmknj8gmj",
"parentId": "cmisbzwxr00z4zfdddc8r9ick",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ouow6jfx3orp599nmknj8gmj",
"inchikey": "VNGTZLYNGGLPIZ-WCXIOVBPSA-N",
"smiles": "C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisbzwxs00z7zfddktmwvnae",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "yak6zyi5wetm49ulziqne49l",
"parentId": "cmisbzwxr00z4zfdddc8r9ick",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0227;1371121\",\"rsmi\":\"O=[C:10]([c:9]1[cH:8][cH:7][c:6]([O:5][CH2:4][CH:2]([F:1])[F:3])[cH:20][cH:19]1)[c:11]1[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]1>CC#N.CCOCC.CC[SiH](CC)CC.COC(C)(C)C.FB(F)F.O=C(O)O.[Na+]>[F:1][CH:2]([F:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([Br:17])[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "yak6zyi5wetm49ulziqne49l",
"inchikey": "RXWWLXYBRSNHSH-UHFFFAOYSA-N",
"smiles": "FC(F)COc1ccc(Cc2cc(Br)ccc2Cl)cc1"
},
"children": [
{
"id": "cmisbzwxs00z8zfddky15pdjf",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "helrfhve00wae0sqnfn1sq5s",
"parentId": "cmisbzwxs00z7zfddktmwvnae",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0226;1371120\",\"rsmi\":\"Cl[C:2](=[O:1])[c:14]1[c:15]([Cl:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]1.[cH:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([F:10])[F:11])[cH:12][cH:13]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([F:10])[F:11])[cH:12][cH:13]1)[c:14]1[c:15]([Cl:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]1\"}",
"molecule": {
"id": "helrfhve00wae0sqnfn1sq5s",
"inchikey": "BRJOSBFTUMJFBU-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(OCC(F)F)cc1)c1cc(Br)ccc1Cl"
},
"children": [
{
"id": "cmisbzwxs00z9zfdd5f85nwlp",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "s1lzlqke76smcc5yz11x8937",
"parentId": "cmisbzwxs00z8zfddky15pdjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0224;1371118\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[F:1][CH:2]([F:3])[CH2:4][OH:5]>CN(C)C=O.[HH].[Na+]>[F:1][CH:2]([F:3])[CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "s1lzlqke76smcc5yz11x8937",
"inchikey": "HOKWHGYUNYFNTP-UHFFFAOYSA-N",
"smiles": "FC(F)COc1ccccc1"
},
"children": [
{
"id": "cmisbzwxs00zbzfddtp4g0rax",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "c88wg7gqa952cnhhps3rro8s",
"parentId": "cmisbzwxs00z9zfdd5f85nwlp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c88wg7gqa952cnhhps3rro8s",
"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
"children": []
},
{
"id": "cmisbzwxt00zczfddo37ae0jm",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "y3zxbp1nga7iinkrzymqkwdu",
"parentId": "cmisbzwxs00z9zfdd5f85nwlp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y3zxbp1nga7iinkrzymqkwdu",
"inchikey": "VOGSDFLJZPNWHY-UHFFFAOYSA-N",
"smiles": "OCC(F)F"
},
"children": []
}
]
},
{
"id": "cmisbzwxs00zazfddt0eegace",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "kzt4xjmeglrpizpry1yjl4mh",
"parentId": "cmisbzwxs00z8zfddky15pdjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130130997A1;0225;1371119\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1\"}",
"molecule": {
"id": "kzt4xjmeglrpizpry1yjl4mh",
"inchikey": "TZIQQJRRMJWMDI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc(Br)ccc1Cl"
},
"children": [
{
"id": "cmisbzwxt00zdzfddu1wkxrfw",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "xitq8athxgdbw8zvomc5u8ya",
"parentId": "cmisbzwxs00zazfddt0eegace",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xitq8athxgdbw8zvomc5u8ya",
"inchikey": "FGERXQWKKIVFQG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1Cl"
},
"children": []
},
{
"id": "cmisbzwxt00zezfddusubhosm",
"routeId": "cmisbzwxr00z3zfddofzlftv1",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisbzwxs00zazfddt0eegace",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}