Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN1c2ncc(CCOc3ccc(-c4cc(C(=O)O)on4)cc3C)cc2C(=O)N(C)c2cccnc21
InChiKey
WVITWHHNKGAMLB-UHFFFAOYSA-N
Route Signature
8ad261f01b63c3de0f0f2939392ab6df24ff0c3d4e4f0192a0ce8722e8b86ddc
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0auw03ns7qdd5a9ilx93",
"signature": "8ad261f01b63c3de0f0f2939392ab6df24ff0c3d4e4f0192a0ce8722e8b86ddc",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0auw03nr7qddhiinn6nx",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00666",
"moleculeId": "b3bgzqcrf7q30w7xclkkryby",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "b3bgzqcrf7q30w7xclkkryby",
"inchikey": "WVITWHHNKGAMLB-UHFFFAOYSA-N",
"smiles": "CCN1c2ncc(CCOc3ccc(-c4cc(C(=O)O)on4)cc3C)cc2C(=O)N(C)c2cccnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aux03nt7qdd544jiwkg",
"routeId": "cmisc0auw03ns7qdd5a9ilx93",
"moleculeId": "b3bgzqcrf7q30w7xclkkryby",
"parentId": null,
"reactionStepId": "i8zvj0v2nzx0f6yr5pi7glj1",
"isLeaf": false,
"molecule": {
"id": "b3bgzqcrf7q30w7xclkkryby",
"inchikey": "WVITWHHNKGAMLB-UHFFFAOYSA-N",
"smiles": "CCN1c2ncc(CCOc3ccc(-c4cc(C(=O)O)on4)cc3C)cc2C(=O)N(C)c2cccnc21"
},
"reactionStep": {
"id": "i8zvj0v2nzx0f6yr5pi7glj1",
"reactionHash": "9b7765b3627ad5f3bf12c84268e7589224598833661726145e5af7004dd9582c",
"template": null,
"metadata": "{\"ID\":\"US20040006071A1;0186;122611\",\"rsmi\":\"CC[O:22][C:20]([c:19]1[o:18][n:17][c:16](-[c:15]2[cH:14][c:12]([CH3:13])[c:11]([O:10][CH2:9][CH2:8][c:7]3[cH:6][c:5]4[c:4]([n:27][cH:26]3)[N:3]([CH2:2][CH3:1])[c:33]3[c:32]([cH:37][cH:36][cH:35][n:34]3)[N:30]([CH3:31])[C:28]4=[O:29])[cH:25][cH:24]2)[cH:23]1)=[O:21]>C1CCOC1.CO.[Na+].O>[CH3:1][CH2:2][N:3]1[c:4]2[c:5]([cH:6][c:7]([CH2:8][CH2:9][O:10][c:11]3[c:12]([CH3:13])[cH:14][c:15](-[c:16]4[n:17][o:18][c:19]([C:20](=[O:21])[OH:22])[cH:23]4)[cH:24][cH:25]3)[cH:26][n:27]2)[C:28](=[O:29])[N:30]([CH3:31])[c:32]2[c:33]1[n:34][cH:35][cH:36][cH:37]2\"}"
},
"children": [
{
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"routeId": "cmisc0auw03ns7qdd5a9ilx93",
"moleculeId": "iisb0nncehlbhdwx2zu986k0",
"parentId": "cmisc0aux03nt7qdd544jiwkg",
"reactionStepId": "c1nz8n7xfq8h7lstbys58s2w",
"isLeaf": false,
"molecule": {
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"inchikey": "GQPGCYZJKOHJDT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(OCCc3cnc4c(c3)C(=O)N(C)c3cccnc3N4CC)c(C)c2)no1"
},
"reactionStep": {
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"reactionHash": "abaeb983e80d5c9f40e5c285f7a780f51b3dc5f76509fbc4cd8e61ef17ca5645",
"template": null,
"metadata": "{\"ID\":\"US20040006071A1;0184;122610\",\"rsmi\":\"O[CH2:15][CH2:16][c:17]1[cH:18][c:19]2[c:20]([n:21][cH:22]1)[N:23]([CH2:24][CH3:25])[c:26]1[c:27]([cH:28][cH:29][cH:30][n:31]1)[N:32]([CH3:33])[C:34]2=[O:35].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([OH:14])[cH:36][cH:37]2)[n:38][o:39]1>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([O:14][CH2:15][CH2:16][c:17]3[cH:18][c:19]4[c:20]([n:21][cH:22]3)[N:23]([CH2:24][CH3:25])[c:26]3[c:27]([cH:28][cH:29][cH:30][n:31]3)[N:32]([CH3:33])[C:34]4=[O:35])[cH:36][cH:37]2)[n:38][o:39]1\"}"
},
"children": [
{
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"parentId": "cmisc0auy03nu7qdd8jrxvn5o",
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"isLeaf": true,
"molecule": {
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"smiles": "CCN1c2ncc(CCO)cc2C(=O)N(C)c2cccnc21"
},
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"children": []
},
{
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"moleculeId": "jjg0va3o359x2rfrhd5hhvgh",
"parentId": "cmisc0auy03nu7qdd8jrxvn5o",
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"isLeaf": false,
"molecule": {
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"inchikey": "MZTFQHKIUKWTHJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(O)c(C)c2)no1"
},
"reactionStep": {
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"reactionHash": "c48873410ce3e208a35acd5b8e9db8399600e96ff90c26cd49e1f667b3270c0b",
"template": null,
"metadata": "{\"ID\":\"US20040006071A1;0182;122609\",\"rsmi\":\"COC[O:14][c:13]1[c:11]([CH3:12])[cH:10][c:9](-[c:8]2[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[o:18][n:17]2)[cH:16][cH:15]1>C1CCOC1.CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([OH:14])[cH:15][cH:16]2)[n:17][o:18]1\"}"
},
"children": [
{
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"routeId": "cmisc0auw03ns7qdd5a9ilx93",
"moleculeId": "dl76gyd41lc04dtw0zfpsjbm",
"parentId": "cmisc0auy03nw7qddcfix3fh6",
"reactionStepId": "d84axuzj1lojqu4rnidoima0",
"isLeaf": false,
"molecule": {
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"inchikey": "LMTFMERJFTUJPE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(-c2ccc(OCOC)c(C)c2)no1"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20040006071A1;0180;122608\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[CH:7].[CH:8]([c:9]1[cH:10][c:11]([CH3:12])[c:13]([O:14][CH2:15][O:16][CH3:17])[cH:18][cH:19]1)=[N:20][OH:21]>C1CCOC1.CCOC(C)=O.O.[Na+].OCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][c:11]([CH3:12])[c:13]([O:14][CH2:15][O:16][CH3:17])[cH:18][cH:19]2)[n:20][o:21]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"smiles": "C#CC(=O)OCC"
},
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"children": []
},
{
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"molecule": {
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"smiles": "COCOc1ccc(C=NO)cc1C"
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"metadata": "{\"ID\":\"US20040006071A1;0178;122607\",\"rsmi\":\"O=[CH:10][c:9]1[cH:8][c:6]([CH3:7])[c:5]([O:4][CH2:3][O:2][CH3:1])[cH:14][cH:13]1.[NH2:11][OH:12]>C1COCCO1.CCN(CC)CC.CCOC(C)=O.Cl>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]=[N:11][OH:12])[cH:13][cH:14]1\"}"
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"metadata": "{\"ID\":\"US20040006071A1;0176;122606\",\"rsmi\":\"Cl[CH2:3][O:2][CH3:1].[OH:4][c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]=[O:11])[cH:12][cH:13]1>CCN(CC)CC.CCOC(C)=O.ClCCl>[CH3:1][O:2][CH2:3][O:4][c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]=[O:11])[cH:12][cH:13]1\"}"
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{
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{
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"molecule": {
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]
}
]
}
}