Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F
InChiKey
ZYXKNPANLAKGMS-UHFFFAOYSA-N
Route Content Hash
f8ab712a4402526f42f032cae2221282d25a49334dc5c6d2d37817f2bcdfa6c1
Route Signature
2b6cba8c3febe277e7435a2f72d7cf22fbc2b1b7bdfc7bb0d99982ba808b8c3b
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": "cmisc07r100sn5idds3l8fjyi",
"signature": "2b6cba8c3febe277e7435a2f72d7cf22fbc2b1b7bdfc7bb0d99982ba808b8c3b",
"contentHash": "f8ab712a4402526f42f032cae2221282d25a49334dc5c6d2d37817f2bcdfa6c1",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07r100sm5iddjaa2atmg",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06523",
"moleculeId": "v37nbwcnkwj0gabe6xb7vrd0",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v37nbwcnkwj0gabe6xb7vrd0",
"inchikey": "ZYXKNPANLAKGMS-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07r200so5idd1d0uwwcw",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "v37nbwcnkwj0gabe6xb7vrd0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0117;829199\",\"rsmi\":\"O[C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1.[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.F[PH](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH:12][C:13](=[O:14])[CH2:15][CH2:16][c:17]1[c:18]([F:19])[cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "v37nbwcnkwj0gabe6xb7vrd0",
"inchikey": "ZYXKNPANLAKGMS-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)CCc1ccc(C(F)(F)F)cc1F"
},
"children": [
{
"id": "cmisc07r200sp5idd1lrfljur",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "ndn3hnj2kjdxo9o9mjbzvglr",
"parentId": "cmisc07r200so5idd1d0uwwcw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0102;829186\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:12][CH2:11][CH2:10][CH2:9][c:8]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH3:6])[cH:7]1>CO.[Pd]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH3:6])[cH:7][c:8]1[CH2:9][CH2:10][CH2:11][NH2:12]\"}",
"molecule": {
"id": "ndn3hnj2kjdxo9o9mjbzvglr",
"inchikey": "XSVKOZDVHLAWHR-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCN"
},
"children": [
{
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"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "cvp1ygwciz38vwocd8d51csa",
"parentId": "cmisc07r200sp5idd1lrfljur",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvp1ygwciz38vwocd8d51csa",
"inchikey": "XCDFVOADUUTNEH-UHFFFAOYSA-N",
"smiles": "CCn1nc(C)cc1CCCNC(=O)OCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc07r200sq5iddejfzsqli",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "svy7lp9vwx4mmyc67ttllqpc",
"parentId": "cmisc07r200so5idd1d0uwwcw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0106;829190\",\"rsmi\":\"[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C.CO.[Pd]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "svy7lp9vwx4mmyc67ttllqpc",
"inchikey": "QMWPFJAQAQWUMS-UHFFFAOYSA-N",
"smiles": "O=C(O)CCc1ccc(C(F)(F)F)cc1F"
},
"children": [
{
"id": "cmisc07r200ss5iddd8f0xsom",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "gtn49qd3k0df4tz589c5k4oi",
"parentId": "cmisc07r200sq5iddejfzsqli",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029617A1;0105;829189\",\"rsmi\":\"O=C(O)[CH2:4][C:2](=[O:1])[OH:3].O=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1>C1CCNCC1.Cl.O.c1ccncc1>[O:1]=[C:2]([OH:3])[CH:4]=[CH:5][c:6]1[c:7]([F:8])[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "HWBLGORXWYIISR-UHFFFAOYSA-N",
"smiles": "O=C(O)C=Cc1ccc(C(F)(F)F)cc1F"
},
"children": [
{
"id": "cmisc07r200st5iddvsepruc5",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "ehwsb574vgjjs1p1tjzbn4y7",
"parentId": "cmisc07r200ss5iddd8f0xsom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehwsb574vgjjs1p1tjzbn4y7",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc07r200su5idd3claj89y",
"routeId": "cmisc07r100sn5idds3l8fjyi",
"moleculeId": "mbse095e95s4lqv9b53z9iup",
"parentId": "cmisc07r200ss5iddd8f0xsom",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbse095e95s4lqv9b53z9iup",
"inchikey": "KFEHNXLFIGPWNB-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(C(F)(F)F)cc1F"
},
"children": []
}
]
}
]
}
]
}
}