Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCCl)c(OC)cc34)cc2Cl)nc(C)c1C
InChiKey
WXWAAHRMXXFXCO-UHFFFAOYSA-N
Route Content Hash
0e9f9cd4094dd3b9741b9ecf7de92e0981dd561a18ca1c64033a2cb6aaf2f718
Route Signature
2e461d8ee6698cd2deebc20d3ca1a0c9b0fb0e6b3abc86b058c36963ef040c20
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07op00k45iddqwq15pax",
"signature": "2e461d8ee6698cd2deebc20d3ca1a0c9b0fb0e6b3abc86b058c36963ef040c20",
"contentHash": "0e9f9cd4094dd3b9741b9ecf7de92e0981dd561a18ca1c64033a2cb6aaf2f718",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07op00k35idd22rp6nl5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08898",
"moleculeId": "dr1y17nlm5hhmqi2oe9l5p0k",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dr1y17nlm5hhmqi2oe9l5p0k",
"inchikey": "WXWAAHRMXXFXCO-UHFFFAOYSA-N",
"smiles": "CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCCl)c(OC)cc34)cc2Cl)nc(C)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07op00k55idd0w2995zh",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "dr1y17nlm5hhmqi2oe9l5p0k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090264427A1;0109;777011\",\"rsmi\":\"Cl[c:12]1[c:13]([C:14]#[N:15])[cH:16][n:17][c:18]2[cH:19][c:20]([O:21][CH2:22][CH2:23][CH2:24][Cl:25])[c:26]([O:27][CH3:28])[cH:29][c:30]12.[CH3:1][CH2:2][n:3]1[c:4]([S:5][c:6]2[c:7]([Cl:8])[cH:9][c:10]([NH2:11])[cH:31][cH:32]2)[n:33][c:34]([CH3:35])[c:36]1[CH3:37]>CCOC(C)O.Cl.c1ccncc1>[CH3:1][CH2:2][n:3]1[c:4]([S:5][c:6]2[c:7]([Cl:8])[cH:9][c:10]([NH:11][c:12]3[c:13]([C:14]#[N:15])[cH:16][n:17][c:18]4[cH:19][c:20]([O:21][CH2:22][CH2:23][CH2:24][Cl:25])[c:26]([O:27][CH3:28])[cH:29][c:30]34)[cH:31][cH:32]2)[n:33][c:34]([CH3:35])[c:36]1[CH3:37]\"}",
"molecule": {
"id": "dr1y17nlm5hhmqi2oe9l5p0k",
"inchikey": "WXWAAHRMXXFXCO-UHFFFAOYSA-N",
"smiles": "CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCCl)c(OC)cc34)cc2Cl)nc(C)c1C"
},
"children": [
{
"id": "cmisc07op00k65idd1tl1anqg",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "iye56rr025s9qan9kf6e5ftg",
"parentId": "cmisc07op00k55idd0w2995zh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090264427A1;0081;777002\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][c:7]([Cl:8])[c:6]([S:5][c:4]2[n:3]([CH2:2][CH3:1])[c:17]([CH3:18])[c:15]([CH3:16])[n:14]2)[cH:13][cH:12]1>CCOC(C)=O.CO.O.O.Cl.[Fe].N>[CH3:1][CH2:2][n:3]1[c:4]([S:5][c:6]2[c:7]([Cl:8])[cH:9][c:10]([NH2:11])[cH:12][cH:13]2)[n:14][c:15]([CH3:16])[c:17]1[CH3:18]\"}",
"molecule": {
"id": "iye56rr025s9qan9kf6e5ftg",
"inchikey": "CTNYVXKAGZIAKR-UHFFFAOYSA-N",
"smiles": "CCn1c(Sc2ccc(N)cc2Cl)nc(C)c1C"
},
"children": [
{
"id": "cmisc07oq00k85iddubf0fise",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "olcx43a3q1cubp0q8bokhw2y",
"parentId": "cmisc07op00k65idd1tl1anqg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "olcx43a3q1cubp0q8bokhw2y",
"inchikey": "PKDGXCYJFDCSOC-UHFFFAOYSA-N",
"smiles": "CCn1c(Sc2ccc([N+](=O)[O-])cc2Cl)nc(C)c1C"
},
"children": []
}
]
},
{
"id": "cmisc07oq00k75iddhl0y17nm",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "rna0zfqpe7d97tmi3u3lggkb",
"parentId": "cmisc07op00k55idd0w2995zh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090264427A1;0107;777010\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:18].O[c:17]1[c:14]([C:15]#[N:16])[cH:13][n:12][c:11]2[cH:10][c:4]([O:5][CH2:6][CH2:7][CH2:8][Cl:9])[c:3]([O:2][CH3:1])[cH:20][c:19]21>CN(C)C=O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][Cl:9])[cH:10][c:11]2[n:12][cH:13][c:14]([C:15]#[N:16])[c:17]([Cl:18])[c:19]2[cH:20]1\"}",
"molecule": {
"id": "rna0zfqpe7d97tmi3u3lggkb",
"inchikey": "BEGHZKYNLSIHIA-UHFFFAOYSA-N",
"smiles": "COc1cc2c(Cl)c(C#N)cnc2cc1OCCCCl"
},
"children": [
{
"id": "cmisc07oq00k95iddxyhpqrcz",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "j8slmmqnlzi8jfki1sasjvxh",
"parentId": "cmisc07oq00k75iddhl0y17nm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j8slmmqnlzi8jfki1sasjvxh",
"inchikey": "TUVSLUWYBFYQLA-UHFFFAOYSA-N",
"smiles": "COc1cc2c(=O)c(C#N)c[nH]c2cc1OCCCCl"
},
"children": []
},
{
"id": "cmisc07oq00ka5idd5z09rxx0",
"routeId": "cmisc07op00k45iddqwq15pax",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07oq00k75iddhl0y17nm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}