Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)nn1
InChiKey
SZLSFIQMZZXOJE-UHFFFAOYSA-N
Route Content Hash
461f9b0b652ae9b6dbd48255477bbb982df638e26b927275376847123b46cfac
Route Signature
6713fbbfa06ae80242be4510a332307d0b1355c93e75a201e45261539f67f68f
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": "cmisc07qu00ro5idd24ifn9ni",
"signature": "6713fbbfa06ae80242be4510a332307d0b1355c93e75a201e45261539f67f68f",
"contentHash": "461f9b0b652ae9b6dbd48255477bbb982df638e26b927275376847123b46cfac",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qu00rn5iddfmpq6cbe",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01599",
"moleculeId": "w40472facg8nyxbuh9c51izl",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w40472facg8nyxbuh9c51izl",
"inchikey": "SZLSFIQMZZXOJE-UHFFFAOYSA-N",
"smiles": "N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)nn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qu00rp5idduzuampjm",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "w40472facg8nyxbuh9c51izl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140038938A1;0390;1482181\",\"rsmi\":\"CCO[C:23]([C:6]([n:5]1[cH:4][c:3]([C:2]#[N:1])[n:26][n:25]1)=[CH:7]N(C)C)=[O:24].[NH2:8][NH:9][c:10]1[n:11][cH:12][n:13][c:14]([N:15]2[CH2:16][CH2:17][CH2:18][O:19][CH2:20][CH2:21]2)[cH:22]1>O.O=C(O)C(F)(F)F>[N:1]#[C:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][nH:8][n:9](-[c:10]3[n:11][cH:12][n:13][c:14]([N:15]4[CH2:16][CH2:17][CH2:18][O:19][CH2:20][CH2:21]4)[cH:22]3)[c:23]2=[O:24])[n:25][n:26]1\"}",
"molecule": {
"id": "w40472facg8nyxbuh9c51izl",
"inchikey": "SZLSFIQMZZXOJE-UHFFFAOYSA-N",
"smiles": "N#Cc1cn(-c2c[nH]n(-c3cc(N4CCCOCC4)ncn3)c2=O)nn1"
},
"children": [
{
"id": "cmisc07qv00rq5iddxb2l6hrv",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "p2y9s322g64oml38fnyqig78",
"parentId": "cmisc07qu00rp5idduzuampjm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140038938A1;0245;1482148\",\"rsmi\":\"CCO[CH:7](OCC)[N:8]([CH3:9])[CH3:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:11]1[cH:12][c:13]([C:14]#[N:15])[n:16][n:17]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[CH:7][N:8]([CH3:9])[CH3:10])[n:11]1[cH:12][c:13]([C:14]#[N:15])[n:16][n:17]1\"}",
"molecule": {
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"inchikey": "ZQOBTQXOHGZNRL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=CN(C)C)n1cc(C#N)nn1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140038938A1;0233;1482145\",\"rsmi\":\"Cl[C:9](=[CH2:8])[C:10]#[N:11].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][N:7]=[N+:13]=[N-:12]>Cl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][c:9]([C:10]#[N:11])[n:12][n:13]1\"}",
"molecule": {
"id": "tt1i34k80bzggneb4rsmbaju",
"inchikey": "LUOFZRBNQXEGJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1cc(C#N)nn1"
},
"children": [
{
"id": "cmisc07qv00rw5iddbgqp2r19",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "gdi598ee8k50k3m6psuwy9t5",
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"isLeaf": true,
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"molecule": {
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"inchikey": "OYUNTGBISCIYPW-UHFFFAOYSA-N",
"smiles": "C=C(Cl)C#N"
},
"children": []
},
{
"id": "cmisc07qw00rx5idddvlrqp56",
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"parentId": "cmisc07qv00rs5iddrbth1zxf",
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"reactionHash": null,
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"molecule": {
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"inchikey": "HVJJYOAPXBPQQV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN=[N+]=[N-]"
},
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}
]
},
{
"id": "cmisc07qv00rt5idduvrhqam3",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "ewye79d92wfbjxu5f7wo5ijm",
"parentId": "cmisc07qv00rq5iddxb2l6hrv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ewye79d92wfbjxu5f7wo5ijm",
"inchikey": "BWKAYBPLDRWMCJ-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)N(C)C"
},
"children": []
}
]
},
{
"id": "cmisc07qv00rr5iddq6ga6irc",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "j1okmhq9h3bte8sbb7fsc6dj",
"parentId": "cmisc07qu00rp5idduzuampjm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140038938A1;0286;1482158\",\"rsmi\":\"Cl[c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[n:13][cH:14][n:15]1.[NH2:1][NH2:2]>CCO.O>[NH2:1][NH:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[n:13][cH:14][n:15]1\"}",
"molecule": {
"id": "j1okmhq9h3bte8sbb7fsc6dj",
"inchikey": "LSLJYPRPFSSAIX-UHFFFAOYSA-N",
"smiles": "NNc1cc(N2CCCOCC2)ncn1"
},
"children": [
{
"id": "cmisc07qv00ru5iddsa0ve581",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
"moleculeId": "whcmiwtasnnla90ck7a1m1ct",
"parentId": "cmisc07qv00rr5iddq6ga6irc",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140038938A1;0281;1482157\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([Cl:1])[n:14][cH:13][n:12]1.[NH:5]1[CH2:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11]1>Cl.O.O=C(O)O.[Na+].[Na+]>[Cl:1][c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11]2)[n:12][cH:13][n:14]1\"}",
"molecule": {
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"inchikey": "JBIPUFOINWVNIG-UHFFFAOYSA-N",
"smiles": "Clc1cc(N2CCCOCC2)ncn1"
},
"children": [
{
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"molecule": {
"id": "xacepsqhppu8agjss01iuw3e",
"inchikey": "ZNGWEEUXTBNKFR-UHFFFAOYSA-N",
"smiles": "C1CNCCOC1"
},
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},
{
"id": "cmisc07qw00rz5iddeaa0s0x1",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
}
]
},
{
"id": "cmisc07qv00rv5iddifnt86nr",
"routeId": "cmisc07qu00ro5idd24ifn9ni",
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"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
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}
]
}
]
}
}