Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1nc2c(N)nc3ccc(O)cc3c2n1CC(C)(C)NS(C)(=O)=O
InChiKey
LJLVBQONADIFBR-UHFFFAOYSA-N
Route Content Hash
07b9d17cfd89c65b47e58998fc66f5e05b3945ad66f5f30ac261aa7e77bec9b1
Route Signature
ca663b915a0f63b7d70a63ce7047ead18c31cf34d29e16da5c473d5c8553a080
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc03zj00023odd6bv3tqws",
"signature": "ca663b915a0f63b7d70a63ce7047ead18c31cf34d29e16da5c473d5c8553a080",
"contentHash": "07b9d17cfd89c65b47e58998fc66f5e05b3945ad66f5f30ac261aa7e77bec9b1",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc03zi00013oddutyb5fx1",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00004",
"moleculeId": "ab76ve2gj1f3g1ow23sx2my0",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ab76ve2gj1f3g1ow23sx2my0",
"inchikey": "LJLVBQONADIFBR-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2c(N)nc3ccc(O)cc3c2n1CC(C)(C)NS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc03zp00033oddr16937ox",
"routeId": "cmisc03zj00023odd6bv3tqws",
"moleculeId": "ab76ve2gj1f3g1ow23sx2my0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07897597B2;1096;1055731\",\"rsmi\":\"c1ccc(C[O:14][c:13]2[cH:12][cH:11][c:10]3[c:9]([c:8]4[c:7]([n:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:19]4[CH2:20][C:21]([CH3:22])([CH3:23])[NH:24][S:25]([CH3:26])(=[O:27])=[O:28])[c:17]([NH2:18])[n:16]3)[cH:15]2)cc1>CCO.CO.ClCCl.[H][H].N.O.[Pd]>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([OH:14])[cH:15]3)[n:16][c:17]2[NH2:18])[n:19]1[CH2:20][C:21]([CH3:22])([CH3:23])[NH:24][S:25]([CH3:26])(=[O:27])=[O:28]\"}",
"molecule": {
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"inchikey": "LJLVBQONADIFBR-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2c(N)nc3ccc(O)cc3c2n1CC(C)(C)NS(C)(=O)=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US07897597B2;1093;1055730\",\"rsmi\":\"O=C=[N:25]C(=O)C(Cl)(Cl)Cl.[O-][n+:23]1[c:10]2[c:9]([c:8]3[c:7]([n:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:26]3[CH2:27][C:28]([CH3:29])([CH3:30])[NH:31][S:32]([CH3:33])(=[O:34])=[O:35])[cH:24]1)[cH:22][c:13]([O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)[cH:12][cH:11]2>ClCCl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][c:24]2[NH2:25])[n:26]1[CH2:27][C:28]([CH3:29])([CH3:30])[NH:31][S:32]([CH3:33])(=[O:34])=[O:35]\"}",
"molecule": {
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"inchikey": "DVBFFKSDCIMEJI-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2c(N)nc3ccc(OCc4ccccc4)cc3c2n1CC(C)(C)NS(C)(=O)=O"
},
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{
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"metadata": "{\"ID\":\"US07897597B2;1092;1055729\",\"rsmi\":\"O=C(O[OH:24])c1cccc(Cl)c1.[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][cH:25]2)[n:26]1[CH2:27][C:28]([CH3:29])([CH3:30])[NH:31][S:32]([CH3:33])(=[O:34])=[O:35]>ClC(Cl)Cl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n+:23]([O-:24])[cH:25]2)[n:26]1[CH2:27][C:28]([CH3:29])([CH3:30])[NH:31][S:32]([CH3:33])(=[O:34])=[O:35]\"}",
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},
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{
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"metadata": "{\"ID\":\"US07897597B2;1091;1055728\",\"rsmi\":\"CS(=O)(=O)O[S:31]([CH3:32])(=[O:33])=[O:34].[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][cH:24]2)[n:25]1[CH2:26][C:27]([CH3:28])([CH3:29])[NH2:30]>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][cH:24]2)[n:25]1[CH2:26][C:27]([CH3:28])([CH3:29])[NH:30][S:31]([CH3:32])(=[O:33])=[O:34]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US07897597B2;1090;1055727\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:30][C:27]([CH2:26][n:25]1[c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:6][c:7]2[c:8]1[c:9]1[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22]1)[n:23][cH:24]2)([CH3:28])[CH3:29]>CCO.Cl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][cH:24]2)[n:25]1[CH2:26][C:27]([CH3:28])([CH3:29])[NH2:30]\"}",
"molecule": {
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"smiles": "CCOCc1nc2cnc3ccc(OCc4ccccc4)cc3c2n1CC(C)(C)N"
},
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"metadata": "{\"ID\":\"US07897597B2;1089;1055726\",\"rsmi\":\"O=[C:5](Cl)[CH2:4][O:3][CH2:2][CH3:1].[NH2:6][c:7]1[c:8]([NH:25][CH2:26][C:27]([CH3:28])([CH3:29])[NH:30][C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37])[c:9]2[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22]2)[n:23][cH:24]1>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][cH:12][c:13]([O:14][CH2:15][c:16]4[cH:17][cH:18][cH:19][cH:20][cH:21]4)[cH:22]3)[n:23][cH:24]2)[n:25]1[CH2:26][C:27]([CH3:28])([CH3:29])[NH:30][C:31](=[O:32])[O:33][C:34]([CH3:35])([CH3:36])[CH3:37]\"}",
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"metadata": "{\"ID\":\"US07897597B2;1087;1055724\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34].[CH3:1][C:2]([CH3:3])([CH2:4][NH:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][n:12][c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][c:26]12)[NH2:27]>C1CCOC1.[Na+].O>[CH3:1][C:2]([CH3:3])([CH2:4][NH:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][n:12][c:13]2[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][c:26]12)[NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34]\"}",
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}