Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)CNc1ccc(C#N)cn1
InChiKey
OPCHPSUHKICLLJ-HOTGVXAUSA-N
Route Content Hash
a99bc3088c2957180d58c031119fdb08674452148581f7fbb9a06155564372bc
Route Signature
333365d77ce389e57197bf65bb2966e8ddc610d354cade65a38f2223223ff41b
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07w301bn5iddxni26y47",
"signature": "333365d77ce389e57197bf65bb2966e8ddc610d354cade65a38f2223223ff41b",
"contentHash": "a99bc3088c2957180d58c031119fdb08674452148581f7fbb9a06155564372bc",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07w301bm5iddix51yyl3",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04553",
"moleculeId": "p0rsipdirnq8e5vhim7hwz0f",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p0rsipdirnq8e5vhim7hwz0f",
"inchikey": "OPCHPSUHKICLLJ-HOTGVXAUSA-N",
"smiles": "C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)CNc1ccc(C#N)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07w401bo5idd7isxapr8",
"routeId": "cmisc07w301bn5iddxni26y47",
"moleculeId": "p0rsipdirnq8e5vhim7hwz0f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190822A1;0556;918518\",\"rsmi\":\"Cl[CH2:12][C:10]([N:9]1[C@@H:3]([C:2]#[CH:1])[CH2:4][CH2:5][C@H:6]1[C:7]#[N:8])=[O:11].[NH2:13][C:14]([CH3:15])([CH3:16])[CH2:17][NH:18][c:19]1[n:20][cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26]1>CC#N>[CH:1]#[C:2][C@H:3]1[CH2:4][CH2:5][C@@H:6]([C:7]#[N:8])[N:9]1[C:10](=[O:11])[CH2:12][NH:13][C:14]([CH3:15])([CH3:16])[CH2:17][NH:18][c:19]1[n:20][cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26]1\"}",
"molecule": {
"id": "p0rsipdirnq8e5vhim7hwz0f",
"inchikey": "OPCHPSUHKICLLJ-HOTGVXAUSA-N",
"smiles": "C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC(C)(C)CNc1ccc(C#N)cn1"
},
"children": [
{
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"moleculeId": "ylvsniqux3byi9hzox00jl8n",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190822A1;0336;918450\",\"rsmi\":\"O=[C:7]([C@@H:6]1[CH2:5][CH2:4][C@H:3]([C:2]#[CH:1])[N:9]1[C:10](=[O:11])[CH2:12][Cl:13])[NH2:8]>O=P(Cl)(Cl)Cl.c1c[nH]cn1.c1ccncc1>[CH:1]#[C:2][C@H:3]1[CH2:4][CH2:5][C@@H:6]([C:7]#[N:8])[N:9]1[C:10](=[O:11])[CH2:12][Cl:13]\"}",
"molecule": {
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"smiles": "C#C[C@H]1CC[C@@H](C#N)N1C(=O)CCl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190822A1;0335;918449\",\"rsmi\":\"O[C:7]([C@@H:6]1[CH2:5][CH2:4][C@H:3]([C:2]#[CH:1])[N:10]1[C:11](=[O:12])[CH2:13][Cl:14])=[O:9].[NH3:8]>C1CCOC1.C1COCCO1.CC(C)COC(=O)Cl.CN1CCOCC1.O=S(=O)(O)O.[K+]>[CH:1]#[C:2][C@H:3]1[CH2:4][CH2:5][C@@H:6]([C:7]([NH2:8])=[O:9])[N:10]1[C:11](=[O:12])[CH2:13][Cl:14]\"}",
"molecule": {
"id": "h4g927irtxv2sieewjvejh1a",
"inchikey": "PCXNOANKBYOEIH-BQBZGAKWSA-N",
"smiles": "C#C[C@H]1CC[C@@H](C(N)=O)N1C(=O)CCl"
},
"children": [
{
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},
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},
{
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"smiles": "N"
},
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}
]
}
]
},
{
"id": "cmisc07w401bq5iddla5rgcwb",
"routeId": "cmisc07w301bn5iddxni26y47",
"moleculeId": "jogmalu007w3kbc1s6b4witi",
"parentId": "cmisc07w401bo5idd7isxapr8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100190822A1;0555;918517\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([NH2:4])[CH2:5][NH2:6]>>[CH3:1][C:2]([CH3:3])([NH2:4])[CH2:5][NH:6][c:7]1[n:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "jogmalu007w3kbc1s6b4witi",
"inchikey": "ZANZZGIJBOGMOF-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CN=c1ccc(C#N)c[nH]1"
},
"children": [
{
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"routeId": "cmisc07w301bn5iddxni26y47",
"moleculeId": "i8uo6tfq2i1ofdd84kii0995",
"parentId": "cmisc07w401bq5iddla5rgcwb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i8uo6tfq2i1ofdd84kii0995",
"inchikey": "OPCJOXGBLDJWRM-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CN"
},
"children": []
},
{
"id": "cmisc07w501bt5iddx7d4plqz",
"routeId": "cmisc07w301bn5iddxni26y47",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "ORIQLMBUPMABDV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Cl)nc1"
},
"children": []
}
]
}
]
}
}