Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cnc2ccc(=O)n(CCN3CCC[C@@H](CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2c1
InChiKey
DDSHAHBNHYQXNN-INIZCTEOSA-N
Route Content Hash
81758c235fe9d806800ff55bad06b095d7a916b62038d38bfb87f307642269d2
Route Signature
e339f57f35996f495c502e218a09b37701606ddf8cf189b89c9e1c27a3c78034
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": "cmisc07y001is5idd5m110jdi",
"signature": "e339f57f35996f495c502e218a09b37701606ddf8cf189b89c9e1c27a3c78034",
"contentHash": "81758c235fe9d806800ff55bad06b095d7a916b62038d38bfb87f307642269d2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07y001ir5iddzgq358gi",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02078",
"moleculeId": "v379tdysd25le8e1s074i1fz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v379tdysd25le8e1s074i1fz",
"inchikey": "DDSHAHBNHYQXNN-INIZCTEOSA-N",
"smiles": "COc1cnc2ccc(=O)n(CCN3CCC[C@@H](CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07y101it5iddilu879rz",
"routeId": "cmisc07y001is5idd5m110jdi",
"moleculeId": "v379tdysd25le8e1s074i1fz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270374A1;1089;782518\",\"rsmi\":\"O=[CH:21][c:22]1[n:23][c:24]2[c:25]([cH:26][c:27]1[Cl:28])[O:29][CH2:30][C:31](=[O:32])[NH:33]2.[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH2:17][C@@H:18]([CH2:19][NH2:20])[CH2:34]3)[c:35]2[cH:36]1>CC(=O)OB(OC(C)=O)OC(C)=O.CO.ClCCl.O=S(=O)(O)O.[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH2:17][C@@H:18]([CH2:19][NH:20][CH2:21][c:22]4[n:23][c:24]5[c:25]([cH:26][c:27]4[Cl:28])[O:29][CH2:30][C:31](=[O:32])[NH:33]5)[CH2:34]3)[c:35]2[cH:36]1\"}",
"molecule": {
"id": "v379tdysd25le8e1s074i1fz",
"inchikey": "DDSHAHBNHYQXNN-INIZCTEOSA-N",
"smiles": "COc1cnc2ccc(=O)n(CCN3CCC[C@@H](CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2c1"
},
"children": [
{
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"moleculeId": "nj0i8twxkjtim7j7sllkw8x5",
"parentId": "cmisc07y101it5iddilu879rz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270374A1;1087;782517\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:20][CH2:19][C@@H:18]1[CH2:17][CH2:16][CH2:15][N:14]([CH2:13][CH2:12][n:11]2[c:9](=[O:10])[cH:8][cH:7][c:6]3[n:5][cH:4][c:3]([O:2][CH3:1])[cH:23][c:22]32)[CH2:21]1>CO.[Pd]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH2:17][C@@H:18]([CH2:19][NH2:20])[CH2:21]3)[c:22]2[cH:23]1\"}",
"molecule": {
"id": "nj0i8twxkjtim7j7sllkw8x5",
"inchikey": "NVODQMYFJRYIHZ-ZDUSSCGKSA-N",
"smiles": "COc1cnc2ccc(=O)n(CCN3CCC[C@@H](CN)C3)c2c1"
},
"children": [
{
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"parentId": "cmisc07y101iu5iddcngfv3gp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270374A1;1086;782516\",\"rsmi\":\"O=[CH:13][CH2:12][n:11]1[c:9](=[O:10])[cH:8][cH:7][c:6]2[n:5][cH:4][c:3]([O:2][CH3:1])[cH:33][c:32]21.[NH:14]1[CH2:15][CH2:16][CH2:17][C@@H:18]([CH2:19][NH:20][C:21](=[O:22])[O:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[CH2:31]1>CC(=O)OB(OC(C)=O)OC(C)=O.CO.ClC(Cl)Cl.O=S(=O)(O)O.[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH2:13][N:14]3[CH2:15][CH2:16][CH2:17][C@@H:18]([CH2:19][NH:20][C:21](=[O:22])[O:23][CH2:24][c:25]4[cH:26][cH:27][cH:28][cH:29][cH:30]4)[CH2:31]3)[c:32]2[cH:33]1\"}",
"molecule": {
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"inchikey": "CRMSOCPNNNLVNI-FQEVSTJZSA-N",
"smiles": "COc1cnc2ccc(=O)n(CCN3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)c2c1"
},
"children": [
{
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"moleculeId": "j8a8h2w62tqactie5rlcpmol",
"parentId": "cmisc07y101iw5iddd026zftl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090270374A1;0321;782322\",\"rsmi\":\"C=[CH:13][CH2:12][n:11]1[c:9](=[O:10])[cH:8][cH:7][c:6]2[n:5][cH:4][c:3]([O:2][CH3:1])[cH:16][c:15]21.O=[Os](=O)(=O)=[O:14]>C1COCCO1.O.[Na+].[O-][I+3]([O-])([O-])O>[CH3:1][O:2][c:3]1[cH:4][n:5][c:6]2[cH:7][cH:8][c:9](=[O:10])[n:11]([CH2:12][CH:13]=[O:14])[c:15]2[cH:16]1\"}",
"molecule": {
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"inchikey": "VDYYYRSDKMFHTD-UHFFFAOYSA-N",
"smiles": "COc1cnc2ccc(=O)n(CC=O)c2c1"
},
"children": [
{
"id": "cmisc07y101iz5iddq5lerf4l",
"routeId": "cmisc07y001is5idd5m110jdi",
"moleculeId": "lz1lzin9tq1s988v6h3g3o7v",
"parentId": "cmisc07y101ix5iddnhvxzuoe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lz1lzin9tq1s988v6h3g3o7v",
"inchikey": "IPOOTLDSFRLQJY-UHFFFAOYSA-N",
"smiles": "C=CCn1c(=O)ccc2ncc(OC)cc21"
},
"children": []
},
{
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"parentId": "cmisc07y101ix5iddnhvxzuoe",
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"molecule": {
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"inchikey": "VUVGYHUDAICLFK-UHFFFAOYSA-N",
"smiles": "[O]=[Os](=[O])(=[O])=[O]"
},
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}
]
},
{
"id": "cmisc07y101iy5idd83kaavo0",
"routeId": "cmisc07y001is5idd5m110jdi",
"moleculeId": "ni7r5n3rkj5ghxrnf5x3l7kj",
"parentId": "cmisc07y101iw5iddd026zftl",
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"metadata": "{\"ID\":\"US20090270374A1;1084;782515\",\"rsmi\":\"CC(C)(C)OC(=O)[N:9]1[CH2:8][CH2:7][CH2:6][C@@H:5]([CH2:4][NH:3][C:2](=[O:1])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:10]1>C1COCCO1.Cl.ClCCl.O>[O:1]=[C:2]([NH:3][CH2:4][C@@H:5]1[CH2:6][CH2:7][CH2:8][NH:9][CH2:10]1)[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "ni7r5n3rkj5ghxrnf5x3l7kj",
"inchikey": "OQLARKAOVCMSQV-CYBMUJFWSA-N",
"smiles": "O=C(NC[C@@H]1CCCNC1)OCc1ccccc1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1"
},
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}
]
}
]
}
]
},
{
"id": "cmisc07y101iv5idd00p06eqx",
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"parentId": "cmisc07y101it5iddilu879rz",
"isLeaf": true,
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"molecule": {
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"smiles": "O=Cc1nc2c(cc1Cl)OCC(=O)N2"
},
"children": []
}
]
}
}