Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1
InChiKey
GGJRNPWQYMGFOS-UHFFFAOYSA-N
Route Content Hash
550ce9b3ef6e4b714bc37b55a82b41b27dc21ac008ce16b0d914adbfa9ee23f0
Route Signature
b9c6900cc188797ad964dcce74db34a4ea65352502b7b6379703f80ec0dcd1a5
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00of03ze19ddrihjh7tg",
"signature": "b9c6900cc188797ad964dcce74db34a4ea65352502b7b6379703f80ec0dcd1a5",
"contentHash": "550ce9b3ef6e4b714bc37b55a82b41b27dc21ac008ce16b0d914adbfa9ee23f0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00of03zd19ddrj6fs8ij",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01186",
"moleculeId": "hknbqzqvu3bt7bstrii1m5v8",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hknbqzqvu3bt7bstrii1m5v8",
"inchikey": "GGJRNPWQYMGFOS-UHFFFAOYSA-N",
"smiles": "Cn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00of03zf19dd1lla83ia",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "hknbqzqvu3bt7bstrii1m5v8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0552;1818313\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][c:9]([Cl:10])[c:11]([CH2:12][CH2:13][c:14]2[c:15]([C:16]([CH3:17])([CH3:18])[C:19]([NH2:20])=[O:21])[cH:22][cH:23][cH:24][cH:25]2)[n:26]1.[CH3:1][n:2]1[cH:3][c:4]([NH2:5])[cH:27][n:28]1>C1COCCO1.Cc1ccc(S(=O)(=O)O)cc1.O>[CH3:1][n:2]1[cH:3][c:4]([NH:5][c:6]2[n:7][cH:8][c:9]([Cl:10])[c:11]([CH2:12][CH2:13][c:14]3[c:15]([C:16]([CH3:17])([CH3:18])[C:19]([NH2:20])=[O:21])[cH:22][cH:23][cH:24][cH:25]3)[n:26]2)[cH:27][n:28]1\"}",
"molecule": {
"id": "hknbqzqvu3bt7bstrii1m5v8",
"inchikey": "GGJRNPWQYMGFOS-UHFFFAOYSA-N",
"smiles": "Cn1cc(Nc2ncc(Cl)c(CCc3ccccc3C(C)(C)C(N)=O)n2)cn1"
},
"children": [
{
"id": "cmisc00og03zg19ddh1lee2fd",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "b4e705fms83jho6hgoprdac4",
"parentId": "cmisc00of03zf19dd1lla83ia",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0551;1818312\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([C:4]([NH2:5])=[O:6])[c:7]1[c:8]([C:9]#[C:10][c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]2[Cl:18])[cH:19][cH:20][cH:21][cH:22]1>CCOC(C)=O.CN(C)C=O.CO.O=[Pt]=O>[CH3:1][C:2]([CH3:3])([C:4]([NH2:5])=[O:6])[c:7]1[c:8]([CH2:9][CH2:10][c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]2[Cl:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "b4e705fms83jho6hgoprdac4",
"inchikey": "DLNIPYOSFPCATM-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)=O)c1ccccc1CCc1nc(Cl)ncc1Cl"
},
"children": [
{
"id": "cmisc00og03zi19dd0yp53uab",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "nsvknaqsdninqz7nmebvvffe",
"parentId": "cmisc00og03zg19ddh1lee2fd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0550;1818311\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]1[Cl:18].[CH3:1][C:2]([CH3:3])([C:4]([NH2:5])=[O:6])[c:7]1[c:8]([C:9]#[CH:10])[cH:19][cH:20][cH:21][cH:22]1>C1COCCO1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][C:2]([CH3:3])([C:4]([NH2:5])=[O:6])[c:7]1[c:8]([C:9]#[C:10][c:11]2[n:12][c:13]([Cl:14])[n:15][cH:16][c:17]2[Cl:18])[cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "nsvknaqsdninqz7nmebvvffe",
"inchikey": "ZKKQRCIKAQPIGX-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)=O)c1ccccc1C#Cc1nc(Cl)ncc1Cl"
},
"children": [
{
"id": "cmisc00og03zj19ddbjnewpqk",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "r4mhw2hq54mr0h8h8htk29q3",
"parentId": "cmisc00og03zi19dd0yp53uab",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0549;1818310\",\"rsmi\":\"CC[Si](CC)(CC)[C:1]#[C:2][c:3]1[c:4]([C:5]([CH3:6])([CH3:7])[C:8]([NH2:9])=[O:10])[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)O.F.[Na+]>[CH:1]#[C:2][c:3]1[c:4]([C:5]([CH3:6])([CH3:7])[C:8]([NH2:9])=[O:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "r4mhw2hq54mr0h8h8htk29q3",
"inchikey": "YEOJGWGWOPKRNN-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1C(C)(C)C(N)=O"
},
"children": [
{
"id": "cmisc00og03zl19dddsvcbwdy",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "r9klg0wxd8rcy7zymyce2ans",
"parentId": "cmisc00og03zj19ddbjnewpqk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0548;1818309\",\"rsmi\":\"Br[c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[C:11]([NH2:12])=[O:13])[cH:14][cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][Si:3]([C:4]#[CH:5])([CH2:18][CH3:19])[CH2:20][CH3:21]>CC(C)(C)P(C(C)(C)C)C(C)(C)C.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Cu]I>[CH3:1][CH2:2][Si:3]([C:4]#[C:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[C:11]([NH2:12])=[O:13])[cH:14][cH:15][cH:16][cH:17]1)([CH2:18][CH3:19])[CH2:20][CH3:21]\"}",
"molecule": {
"id": "r9klg0wxd8rcy7zymyce2ans",
"inchikey": "CODHDFOTERCRAY-UHFFFAOYSA-N",
"smiles": "CC[Si](C#Cc1ccccc1C(C)(C)C(N)=O)(CC)CC"
},
"children": [
{
"id": "cmisc00og03zm19ddremlsfrw",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "hr0cszg68j0m0p6cnwn594kz",
"parentId": "cmisc00og03zl19dddsvcbwdy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hr0cszg68j0m0p6cnwn594kz",
"inchikey": "FWSPXZXVNVQHIF-UHFFFAOYSA-N",
"smiles": "C#C[Si](CC)(CC)CC"
},
"children": []
},
{
"id": "cmisc00og03zn19ddtslopwv0",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "rprsk4v1yv0phuizk2tvi2en",
"parentId": "cmisc00og03zl19dddsvcbwdy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0547;1818308\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:7]1[c:8]([Br:9])[cH:10][cH:11][cH:12][cH:13]1.[OH2:6]>CC(C)(C)O.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([C:4]([NH2:5])=[O:6])[c:7]1[c:8]([Br:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "rprsk4v1yv0phuizk2tvi2en",
"inchikey": "XJVQCOZVLGPMGE-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)=O)c1ccccc1Br"
},
"children": [
{
"id": "cmisc00oh03zo19dd46s29fbf",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "xgyhb12oxbce0zl7dtprgk78",
"parentId": "cmisc00og03zn19ddtslopwv0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YTUDHLARHDCOIR-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1ccccc1Br"
},
"children": []
},
{
"id": "cmisc00oh03zp19ddxdpput1t",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc00og03zn19ddtslopwv0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00og03zk19dd08u981dp",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "cdnzdi3xs3zek9drhtit5f1c",
"parentId": "cmisc00og03zi19dd0yp53uab",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdnzdi3xs3zek9drhtit5f1c",
"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00og03zh19dd676u1gdr",
"routeId": "cmisc00of03ze19ddrihjh7tg",
"moleculeId": "z3fvd0h9wqifos88lab2p1aw",
"parentId": "cmisc00of03zf19dd1lla83ia",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LBGSWBJURUFGLR-UHFFFAOYSA-N",
"smiles": "Cn1cc(N)cn1"
},
"children": []
}
]
}
}