Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChiKey
GNQAHSHWXFBONE-UHFFFAOYSA-N
Route Content Hash
aa061b94e112e300ce53dfda458e6002a515df7ab21df57cc678601db29b1e38
Route Signature
6200695b11d6159dae2040e4d5d56337db118cc5a87c4693e7c59f2631b698af
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aiq02ba7qddf19r509j",
"signature": "6200695b11d6159dae2040e4d5d56337db118cc5a87c4693e7c59f2631b698af",
"contentHash": "aa061b94e112e300ce53dfda458e6002a515df7ab21df57cc678601db29b1e38",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aiq02b97qdd3x226os3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02367",
"moleculeId": "e9ck40abjw7r8h2dl5dxk68d",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e9ck40abjw7r8h2dl5dxk68d",
"inchikey": "GNQAHSHWXFBONE-UHFFFAOYSA-N",
"smiles": "COCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aiq02bb7qddptj9s8ew",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "e9ck40abjw7r8h2dl5dxk68d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264536A1;0760;1932369\",\"rsmi\":\"C[O:11][c:10]1[cH:9][c:8]([C:6]([NH:5][CH:4]([CH2:3][O:2][CH3:1])[c:20]2[cH:21][c:22]([F:23])[c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]2)=[O:7])[n:19][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[n:12]1>CC(=O)N(C)C.Cl.O.c1ccncc1>[CH3:1][O:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[c:8]1[cH:9][c:10](=[O:11])[nH:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[n:19]1)[c:20]1[cH:21][c:22]([F:23])[c:24]([O:25][C:26]([F:27])([F:28])[F:29])[cH:30][cH:31]1\"}",
"molecule": {
"id": "e9ck40abjw7r8h2dl5dxk68d",
"inchikey": "GNQAHSHWXFBONE-UHFFFAOYSA-N",
"smiles": "COCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc0air02bc7qddmzdpgvfu",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "xptla1bd4of3rnnuk3j71vta",
"parentId": "cmisc0aiq02bb7qddptj9s8ew",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264536A1;0758;1932368\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16][c:17]([O:18][CH3:19])[cH:20]1.[CH3:1][O:2][CH2:3][CH:4]([NH2:5])[c:21]1[cH:22][c:23]([F:24])[c:25]([O:26][C:27]([F:28])([F:29])[F:30])[cH:31][cH:32]1>CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O.On1nnc2ccccc21>[CH3:1][O:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[c:8]1[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16][c:17]([O:18][CH3:19])[cH:20]1)[c:21]1[cH:22][c:23]([F:24])[c:25]([O:26][C:27]([F:28])([F:29])[F:30])[cH:31][cH:32]1\"}",
"molecule": {
"id": "xptla1bd4of3rnnuk3j71vta",
"inchikey": "RZYWRPZTYFIAAF-UHFFFAOYSA-N",
"smiles": "COCC(NC(=O)c1cc(OC)nc(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1"
},
"children": [
{
"id": "cmisc0air02bd7qddhyse9u56",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "rnuythrlktg99dm3udkgnpqv",
"parentId": "cmisc0air02bc7qddmzdpgvfu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rnuythrlktg99dm3udkgnpqv",
"inchikey": "VUBJKFPOLWXAOL-UHFFFAOYSA-N",
"smiles": "COCC(N)c1ccc(OC(F)(F)F)c(F)c1"
},
"children": []
},
{
"id": "cmisc0air02be7qddafqhemot",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "i7azhgoijotub4dfqzvkznr4",
"parentId": "cmisc0air02bc7qddmzdpgvfu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264536A1;0741;1932365\",\"rsmi\":\"C[O:8][C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[n:16][c:10]([N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)[n:9]1)=[O:7]>C1CCOC1.CO.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH2:14][CH2:15]2)[n:16]1\"}",
"molecule": {
"id": "i7azhgoijotub4dfqzvkznr4",
"inchikey": "MFETXYHFKQSPOQ-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)nc(N2CCCC2)n1"
},
"children": [
{
"id": "cmisc0air02bf7qddn059zdy2",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "tdba7byubj5ij8brz2jigipj",
"parentId": "cmisc0air02be7qddafqhemot",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264536A1;0739;1932364\",\"rsmi\":\"Cl[c:7]1[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:17][c:14]([O:15][CH3:16])[n:13]1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.CCN(CC)CC.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13][c:14]([O:15][CH3:16])[cH:17]1\"}",
"molecule": {
"id": "tdba7byubj5ij8brz2jigipj",
"inchikey": "SGQBVXPDXAIGSG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(OC)nc(N2CCCC2)n1"
},
"children": [
{
"id": "cmisc0air02bg7qddigid7d1u",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0air02bf7qddn059zdy2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc0air02bh7qddpjost33a",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "nt4rrchq6tg2wpm6mlarlh4d",
"parentId": "cmisc0air02bf7qddn059zdy2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264536A1;0616;1932335\",\"rsmi\":\"Cl[c:10]1[n:9][c:7]([Cl:8])[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13]1.[OH:11][CH3:12]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Cl:8])[n:9][c:10]([O:11][CH3:12])[cH:13]1\"}",
"molecule": {
"id": "nt4rrchq6tg2wpm6mlarlh4d",
"inchikey": "OBFFZLIOVNLYIL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(OC)nc(Cl)n1"
},
"children": [
{
"id": "cmisc0air02bi7qddk8ji99xm",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0air02bh7qddpjost33a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0air02bj7qddcmyyy3oo",
"routeId": "cmisc0aiq02ba7qddf19r509j",
"moleculeId": "zbyse5e7lw899hkfrwmscr7y",
"parentId": "cmisc0air02bh7qddpjost33a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DQNQNLWKAGZNIT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Cl)nc(Cl)n1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}