Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCO[C@@H]1CN(c2nc(C(=O)O)c(CC)o2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChiKey
ZSTGSWANAOPJNO-GXTWGEPZSA-N
Route Content Hash
88bcd115ee12afb466a87ef7f308db179b2baaed5a67925dbbae390ceaa3ae76
Route Signature
a5fd6ce3ab82bf376cddd0b37fa633782aa4b3d2b8c09f18f03407129332989d
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc081o01ws5iddcu9u6eq5",
"signature": "a5fd6ce3ab82bf376cddd0b37fa633782aa4b3d2b8c09f18f03407129332989d",
"contentHash": "88bcd115ee12afb466a87ef7f308db179b2baaed5a67925dbbae390ceaa3ae76",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081o01wr5iddweuasqs5",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02504",
"moleculeId": "s2ydo7g8ogwtj3wzay0kgo5v",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "s2ydo7g8ogwtj3wzay0kgo5v",
"inchikey": "ZSTGSWANAOPJNO-GXTWGEPZSA-N",
"smiles": "CCCO[C@@H]1CN(c2nc(C(=O)O)c(CC)o2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081o01wt5idd8kdw7cvy",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "s2ydo7g8ogwtj3wzay0kgo5v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;1368;1564996\",\"rsmi\":\"CCCC[O:13][C:11]([c:10]1[n:9][c:8]([N:7]2[CH2:6][C@@H:5]([O:4][CH2:3][CH2:2][CH3:1])[C@@H:20]([NH:21][C:22](=[O:23])[c:24]3[n:25][c:26]([Cl:27])[c:28]([CH2:29][CH3:30])[nH:31]3)[CH2:19][CH2:18]2)[o:17][c:14]1[CH2:15][CH3:16])=[O:12]>C1CCOC1.CO.[Li+].O>[CH3:1][CH2:2][CH2:3][O:4][C@@H:5]1[CH2:6][N:7]([c:8]2[n:9][c:10]([C:11](=[O:12])[OH:13])[c:14]([CH2:15][CH3:16])[o:17]2)[CH2:18][CH2:19][C@@H:20]1[NH:21][C:22](=[O:23])[c:24]1[n:25][c:26]([Cl:27])[c:28]([CH2:29][CH3:30])[nH:31]1\"}",
"molecule": {
"id": "s2ydo7g8ogwtj3wzay0kgo5v",
"inchikey": "ZSTGSWANAOPJNO-GXTWGEPZSA-N",
"smiles": "CCCO[C@@H]1CN(c2nc(C(=O)O)c(CC)o2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1"
},
"children": [
{
"id": "cmisc081p01wu5iddrio57tj9",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "g62i5a8sf9qy7gsw62b04h11",
"parentId": "cmisc081o01wt5idd8kdw7cvy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;1366;1564995\",\"rsmi\":\"O[C:19](=[O:20])[c:21]1[n:22][c:23]([Cl:24])[c:25]([CH2:26][CH3:27])[nH:28]1.[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][CH3:11])[o:12][c:13]([N:14]2[CH2:15][CH2:16][C@H:17]([NH2:18])[C@H:29]([O:30][CH2:31][CH2:32][CH3:33])[CH2:34]2)[n:35]1>CC(=O)N(C)C.CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][CH3:11])[o:12][c:13]([N:14]2[CH2:15][CH2:16][C@H:17]([NH:18][C:19](=[O:20])[c:21]3[n:22][c:23]([Cl:24])[c:25]([CH2:26][CH3:27])[nH:28]3)[C@H:29]([O:30][CH2:31][CH2:32][CH3:33])[CH2:34]2)[n:35]1\"}",
"molecule": {
"id": "g62i5a8sf9qy7gsw62b04h11",
"inchikey": "BJBHUOWZOPPXKG-FUHWJXTLSA-N",
"smiles": "CCCCOC(=O)c1nc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OCCC)C2)oc1CC"
},
"children": [
{
"id": "cmisc081p01wv5iddl6br7kx3",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "g0wqxsqr2jmrnrkzy9eko9lo",
"parentId": "cmisc081p01wu5iddrio57tj9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;1364;1564994\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:18][C@H:17]1[CH2:16][CH2:15][N:14]([c:13]2[o:12][c:9]([CH2:10][CH3:11])[c:8]([C:6]([O:5][CH2:4][CH2:3][CH2:2][CH3:1])=[O:7])[n:25]2)[CH2:24][C@H:19]1[O:20][CH2:21][CH2:22][CH3:23]>CO.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][CH3:11])[o:12][c:13]([N:14]2[CH2:15][CH2:16][C@H:17]([NH2:18])[C@H:19]([O:20][CH2:21][CH2:22][CH3:23])[CH2:24]2)[n:25]1\"}",
"molecule": {
"id": "g0wqxsqr2jmrnrkzy9eko9lo",
"inchikey": "SIPMTCWRWYOAHL-DZGCQCFKSA-N",
"smiles": "CCCCOC(=O)c1nc(N2CC[C@H](N)[C@H](OCCC)C2)oc1CC"
},
"children": [
{
"id": "cmisc081p01wx5iddtbuyzckw",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "swien1q6uwh71xc3kmcls44c",
"parentId": "cmisc081p01wv5iddl6br7kx3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "swien1q6uwh71xc3kmcls44c",
"inchikey": "DYDWAXOOOMCCBZ-RBBKRZOGSA-N",
"smiles": "CCCCOC(=O)c1nc(N2CC[C@H](NC(=O)OCc3ccccc3)[C@H](OCCC)C2)oc1CC"
},
"children": []
}
]
},
{
"id": "cmisc081p01ww5iddhf0jrl46",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "nof872nyrl4f7v1yvws5trqq",
"parentId": "cmisc081p01wu5iddrio57tj9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;0267;1564753\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[n:6][c:4]([Cl:5])[c:3]([CH2:2][CH3:1])[nH:11]1)=[O:9]>CO.ClCCl.[Li+].O>[CH3:1][CH2:2][c:3]1[c:4]([Cl:5])[n:6][c:7]([C:8](=[O:9])[OH:10])[nH:11]1\"}",
"molecule": {
"id": "nof872nyrl4f7v1yvws5trqq",
"inchikey": "WBRFPIVOPOBICF-UHFFFAOYSA-N",
"smiles": "CCc1[nH]c(C(=O)O)nc1Cl"
},
"children": [
{
"id": "cmisc081p01wy5iddtyvl6zhc",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "apvhjlay4957nzbealpks176",
"parentId": "cmisc081p01ww5iddhf0jrl46",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08927588B2;0265;1564752\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:10]([CH2:11][CH3:12])[nH:13]1>ClC(Cl)Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]([Cl:9])[c:10]([CH2:11][CH3:12])[nH:13]1\"}",
"molecule": {
"id": "apvhjlay4957nzbealpks176",
"inchikey": "KNQZWWOAZXSMTG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nc(Cl)c(CC)[nH]1"
},
"children": [
{
"id": "cmisc081p01wz5idd82h7be0w",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "tjclwbbb1r264wtq70rzzmal",
"parentId": "cmisc081p01wy5iddtyvl6zhc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tjclwbbb1r264wtq70rzzmal",
"inchikey": "QFBQZDDWPFZPSS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ncc(CC)[nH]1"
},
"children": []
},
{
"id": "cmisc081p01x05iddibc7pkdr",
"routeId": "cmisc081o01ws5iddcu9u6eq5",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc081p01wy5iddtyvl6zhc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
}