Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1
InChiKey
QXPMIBJMJGRBJM-UHFFFAOYSA-N
Route Content Hash
19f8ebe57fe6a3633862c28745f2a94e516e3153dfda6928573cdbed4a665090
Route Signature
a082add0500248929314987cbe4fd7ef0d1360d6fa30d022aba9fcdda84bf17b
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fw10136boddr1j51pt6",
"signature": "584f37ae18f3fcde87f709d295d00e2016e6dc5038aafce01c02e728a71eca43",
"contentHash": "f6e03314d705ed6dfd1788d629e19e284987c7fc9d3a0a5796687b9d24f47e32",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0fw00133boddozk8qpcn",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00388",
"moleculeId": "cau4mmlv5b6edk2ibpa3282a",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cau4mmlv5b6edk2ibpa3282a",
"inchikey": "QXPMIBJMJGRBJM-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0fw10137boddlkgtka31",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "cau4mmlv5b6edk2ibpa3282a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0447;1807083\",\"rsmi\":\"Cl[c:16]1[n:17][cH:18][c:19]([F:20])[c:21]([NH:22][c:23]2[cH:24][cH:25][cH:26][c:27]([N:28]([CH3:29])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37]2)[n:38]1.[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:39][cH:40]1>C1COCCO1.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH:15][c:16]2[n:17][cH:18][c:19]([F:20])[c:21]([NH:22][c:23]3[cH:24][cH:25][cH:26][c:27]([N:28]([CH3:29])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37]3)[n:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "cau4mmlv5b6edk2ibpa3282a",
"inchikey": "QXPMIBJMJGRBJM-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1"
},
"children": [
{
"id": "cmisc0fw10138boddywnvhonx",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "addm5wj1hue8fjv3mcxxd63b",
"parentId": "cmisc0fw10137boddlkgtka31",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0446;1807082\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]1[F:21].[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][c:12]([NH2:13])[cH:22][cH:23][cH:24]1>CCCCCC.CCCCO.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][c:12]([NH:13][c:14]2[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]2[F:21])[cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "addm5wj1hue8fjv3mcxxd63b",
"inchikey": "ULDJKHWMHJTUFQ-UHFFFAOYSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)c1cccc(Nc2nc(Cl)ncc2F)c1"
},
"children": [
{
"id": "cmisc0fw2013aboddazw8yei7",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "nf8mp5y3ms21po8pymsbnf7s",
"parentId": "cmisc0fw10138boddywnvhonx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nf8mp5y3ms21po8pymsbnf7s",
"inchikey": "QCTXBRCQBZFXDX-UHFFFAOYSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)c1cccc(N)c1"
},
"children": []
},
{
"id": "cmisc0fw2013bboddp5ddzgxd",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "ppyv33t3nnx361aftkp47umd",
"parentId": "cmisc0fw10138boddywnvhonx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppyv33t3nnx361aftkp47umd",
"inchikey": "WHPFEQUEHBULBW-UHFFFAOYSA-N",
"smiles": "Fc1cnc(Cl)nc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc0fw20139boddaolkyahf",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "hwyihmewx1f9aozlj7dfqt1w",
"parentId": "cmisc0fw10137boddlkgtka31",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0442;1807079\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][O:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:17][cH:16]1>CO.N#N.[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "hwyihmewx1f9aozlj7dfqt1w",
"inchikey": "NFVXWXBDIXHDLF-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(N)cc1"
},
"children": [
{
"id": "cmisc0fw2013cbodd006mrpb8",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "b73zrb72ubmvr9bc0bhljewq",
"parentId": "cmisc0fw20139boddaolkyahf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0441;1807078\",\"rsmi\":\"Cl[CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1>CCCCCC.CCN(C(C)C)C(C)C.CCOC(C)=O.ClCCl.N#N.O.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "b73zrb72ubmvr9bc0bhljewq",
"inchikey": "UQXJFPWPXDMNKS-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
"id": "cmisc0fw2013dbodda9j2yrfc",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "nser98kkpqutuwqumgqbpr3q",
"parentId": "cmisc0fw2013cbodd006mrpb8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nser98kkpqutuwqumgqbpr3q",
"inchikey": "BIAAQBNMRITRDV-UHFFFAOYSA-N",
"smiles": "COCCOCCl"
},
"children": []
},
{
"id": "cmisc0fw3013eboddut63x8dk",
"routeId": "cmisc0fw10136boddr1j51pt6",
"moleculeId": "hjjiuvfmud8gbfq3ylzycv0y",
"parentId": "cmisc0fw2013cbodd006mrpb8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hjjiuvfmud8gbfq3ylzycv0y",
"inchikey": "YAPAEYFBLRVUMH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OCCO)cc1"
},
"children": []
}
]
}
]
}
]
}
}