Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O
InChiKey
NWDTZBVTAFXJAE-IBGZPJMESA-N
Route Content Hash
eb66d71714d26dbd6fc182d3f86e399f2f487215b43cf6b6f258b0d591663fb5
Route Signature
d9eb85c2f7d6c25d3eed36ac8b7d09a20e147f807b909b3662950859f8a447f8
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1m04ey7qddhst70sz5",
"signature": "d9eb85c2f7d6c25d3eed36ac8b7d09a20e147f807b909b3662950859f8a447f8",
"contentHash": "eb66d71714d26dbd6fc182d3f86e399f2f487215b43cf6b6f258b0d591663fb5",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1l04ex7qddd49pvule",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00053",
"moleculeId": "ie9255gq5ttlu03rt0se2os3",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ie9255gq5ttlu03rt0se2os3",
"inchikey": "NWDTZBVTAFXJAE-IBGZPJMESA-N",
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1n04ez7qdd7830cej9",
"routeId": "cmisc0b1m04ey7qddhst70sz5",
"moleculeId": "ie9255gq5ttlu03rt0se2os3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08802864B2;0390;1497776\",\"rsmi\":\"Cl[CH2:5][C:2]([CH3:1])([CH3:3])[OH:4].[nH:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]>CN(C)C=O.ClCCl.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([OH:4])[CH2:5][n:6]1[n:7][c:8]([CH2:9][C@@H:10]2[CH2:11][CH2:12][N:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[CH2:19]2)[n:20](-[c:21]2[cH:22][cH:23][c:24](-[c:25]3[cH:26][c:27]4[c:28]([cH:29][cH:30]3)[o:31][cH:32][cH:33]4)[cH:34][cH:35]2)[c:36]1=[O:37]\"}",
"molecule": {
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"inchikey": "NWDTZBVTAFXJAE-IBGZPJMESA-N",
"smiles": "CC(C)(O)Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O"
},
"children": [
{
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},
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{
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"template": null,
"metadata": "{\"ID\":\"US08802864B2;0326;1497753\",\"rsmi\":\"Br[c:20]1[cH:19][cH:18][c:17](-[n:16]2[c:11]([CH2:10][C@@H:9]3[CH2:8][CH2:7][N:6]([C:2](=[O:1])[CH:3]4[CH2:4][CH2:5]4)[CH2:32]3)[n:12][nH:13][c:14]2=[O:15])[cH:31][cH:30]1.CC1(C)OB([c:21]2[cH:22][c:23]3[c:24]([cH:25][cH:26]2)[o:27][cH:28][cH:29]3)OC1(C)C>C1COCCO1.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5]1)[N:6]1[CH2:7][CH2:8][C@@H:9]([CH2:10][c:11]2[n:12][nH:13][c:14](=[O:15])[n:16]2-[c:17]2[cH:18][cH:19][c:20](-[c:21]3[cH:22][c:23]4[c:24]([cH:25][cH:26]3)[o:27][cH:28][cH:29]4)[cH:30][cH:31]2)[CH2:32]1\"}",
"molecule": {
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"children": [
{
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},
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},
{
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"metadata": "{\"ID\":\"US08802864B2;0325;1497752\",\"rsmi\":\"O=[C:11]([CH2:10][C@@H:9]1[CH2:8][CH2:7][N:6]([C:2](=[O:1])[CH:3]2[CH2:4][CH2:5]2)[CH2:24]1)[NH:12][NH:13][C:14](=[O:15])[NH:16][c:17]1[cH:18][cH:19][c:20]([Br:21])[cH:22][cH:23]1>CCOC(C)=O.Cl.ClCCl.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH:3]1[CH2:4][CH2:5]1)[N:6]1[CH2:7][CH2:8][C@@H:9]([CH2:10][c:11]2[n:12][nH:13][c:14](=[O:15])[n:16]2-[c:17]2[cH:18][cH:19][c:20]([Br:21])[cH:22][cH:23]2)[CH2:24]1\"}",
"molecule": {
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"inchikey": "GWSDXRHWVGUWHD-NSHDSACASA-N",
"smiles": "O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2)C1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08802864B2;0324;1497751\",\"rsmi\":\"[C:16](=[O:17])=[N:18][c:19]1[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]1.[O:1]=[C:2]([CH2:3][C@@H:4]1[CH2:5][CH2:6][N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12]2)[CH2:13]1)[NH:14][NH2:15]>ClCCl.N=C=O>[O:1]=[C:2]([CH2:3][C@@H:4]1[CH2:5][CH2:6][N:7]([C:8](=[O:9])[CH:10]2[CH2:11][CH2:12]2)[CH2:13]1)[NH:14][NH:15][C:16](=[O:17])[NH:18][c:19]1[cH:20][cH:21][c:22]([Br:23])[cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "O=C(C[C@@H]1CCN(C(=O)C2CC2)C1)NNC(=O)Nc1ccc(Br)cc1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US08802864B2;0323;1497750\",\"rsmi\":\"CCO[C:3](=[O:4])[CH2:5][C@@H:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2)[CH2:15]1.[NH2:1][NH2:2]>CCO.ClCCl.O>[NH2:1][NH:2][C:3](=[O:4])[CH2:5][C@@H:6]1[CH2:7][CH2:8][N:9]([C:10](=[O:11])[CH:12]2[CH2:13][CH2:14]2)[CH2:15]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US08802864B2;0322;1497749\",\"rsmi\":\"CC(C)(C)OC(=O)[N:10]1[CH2:9][CH2:8][C@@H:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:16]1.Cl[C:11](=[O:12])[CH:13]1[CH2:14][CH2:15]1>C1COCCO1.CCN(C(C)C)C(C)C.Cl.ClCCl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH:13]2[CH2:14][CH2:15]2)[CH2:16]1\"}",
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}
]
}
}