Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChiKey
SWIFPNWCWUGFKO-UHFFFAOYSA-N
Route Content Hash
79f8457acfc374971eb0ba758600362d2fb8f4a43b1b300f73edd5869aceb0a4
Route Signature
dec16ea8feaa5652130c7b04f17fc68e8beb78b5929f8fcafaff03fa3e47a8a3
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00qt049p19dddwdbov4h",
"signature": "dec16ea8feaa5652130c7b04f17fc68e8beb78b5929f8fcafaff03fa3e47a8a3",
"contentHash": "79f8457acfc374971eb0ba758600362d2fb8f4a43b1b300f73edd5869aceb0a4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ddd02y1a8ddfti2q4dy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01354",
"moleculeId": "qa4bkbp6dv97hg7sh0ys7dba",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qa4bkbp6dv97hg7sh0ys7dba",
"inchikey": "SWIFPNWCWUGFKO-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00qt049q19dd32qvprf7",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "qa4bkbp6dv97hg7sh0ys7dba",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0326;609277\",\"rsmi\":\"O[C:8]([c:7]1[c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[c:18]([NH:19][c:20]2[cH:21][c:22]([Cl:23])[cH:24][cH:25][cH:26]2)[n:17][cH:16]1)=[O:9].[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.CO.Cl.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7]([C:8](=[O:9])[N:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1)[cH:16][n:17][c:18]2[NH:19][c:20]1[cH:21][c:22]([Cl:23])[cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "qa4bkbp6dv97hg7sh0ys7dba",
"inchikey": "SWIFPNWCWUGFKO-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21"
},
"children": [
{
"id": "cmisc00qt049r19ddm15gq8di",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc00qt049q19dd32qvprf7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc00qt049s19ddrgyke6me",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "o6gvz2y3uj724irsuwfqj6j1",
"parentId": "cmisc00qt049q19dd32qvprf7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0286;609267\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[c:13]([NH:14][c:15]2[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]2)[n:12][cH:11]1)=[O:9]>CCO.Cl.O.[Na+].O>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7]([C:8](=[O:9])[OH:10])[cH:11][n:12][c:13]2[NH:14][c:15]1[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "o6gvz2y3uj724irsuwfqj6j1",
"inchikey": "WRTRHXNRUOIPRM-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3cccc(Cl)c3)ncc(C(=O)O)c21"
},
"children": [
{
"id": "cmisc00qu049t19ddz4zwz22r",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "trsf3n4f67imtyky60d7qg5x",
"parentId": "cmisc00qt049s19ddrgyke6me",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0278;609265\",\"rsmi\":\"Cl[c:9]1[n:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:19]2[c:18]1[n:23][cH:22][n:20]2[CH3:21].[NH2:10][c:11]1[cH:12][c:13]([Cl:14])[cH:15][cH:16][cH:17]1>C1COCCO1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([NH:10][c:11]2[cH:12][c:13]([Cl:14])[cH:15][cH:16][cH:17]2)[c:18]2[c:19]1[n:20]([CH3:21])[cH:22][n:23]2\"}",
"molecule": {
"id": "trsf3n4f67imtyky60d7qg5x",
"inchikey": "PZRNOMNTAQONKW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Nc2cccc(Cl)c2)c2ncn(C)c12"
},
"children": [
{
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"moleculeId": "ru0ox5pm9nvyhext2cqxrucw",
"parentId": "cmisc00qu049t19ddz4zwz22r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0262;609260\",\"rsmi\":\"CCO[CH:15](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]([NH2:16])[c:12]1[NH:13][CH3:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]([CH3:14])[cH:15][n:16]2\"}",
"molecule": {
"id": "ru0ox5pm9nvyhext2cqxrucw",
"inchikey": "PGMRNWAAHFDBRJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c2ncn(C)c12"
},
"children": [
{
"id": "cmisc00qu049w19dd1mspcnds",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "wuq94wr4whiqq2vszdlvrcm7",
"parentId": "cmisc00qu049u19ddee2eea3e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0258;609258\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:7]([NH:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][n:14][c:12]1[Cl:13]>CCCCCC.CCO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([NH2:11])[c:12]([Cl:13])[n:14][cH:15]1\"}",
"molecule": {
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"inchikey": "LNJFEZBSTJTQOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c(N)c1NC"
},
"children": [
{
"id": "cmisc00qu049y19dd1phi7mjg",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "ozbn41c1l63rg570o5j892l0",
"parentId": "cmisc00qu049w19dd1mspcnds",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0253;609256\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:17][n:16][c:14]([Cl:15])[c:10]1[N+:11](=[O:12])[O-:13].[NH2:8][CH3:9]>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]([Cl:15])[n:16][cH:17]1\"}",
"molecule": {
"id": "ozbn41c1l63rg570o5j892l0",
"inchikey": "ZSKQGDAGYNBORF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC"
},
"children": [
{
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"routeId": "cmisc00qt049p19dddwdbov4h",
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"reactionHash": null,
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"molecule": {
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"inchikey": "VMNMZVKEDHEOEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1Cl"
},
"children": []
},
{
"id": "cmisc00qu04a019ddxec7r7uk",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc00qu049y19dd1phi7mjg",
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"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00qu049x19ddppjbwcyp",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc00qu049u19ddee2eea3e",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
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}
]
},
{
"id": "cmisc00qu049v19ddc10coje1",
"routeId": "cmisc00qt049p19dddwdbov4h",
"moleculeId": "ry1it5e35vomyaba02pt6bmt",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PNPCRKVUWYDDST-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)c1"
},
"children": []
}
]
}
]
}
]
}
}