Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1
InChiKey
QFCWIVSYQMYHQB-UHFFFAOYSA-N
Route Content Hash
78f2a7d6da674dcade92d4acaa3bc9af0c7c768f3a6b67cb440be817544a6974
Route Signature
4a9afb7928c50685227d19512f22f2a23aa61d93e72c4cee92fd275a9907891a
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00pk044k19ddv5upaqhk",
"signature": "4a9afb7928c50685227d19512f22f2a23aa61d93e72c4cee92fd275a9907891a",
"contentHash": "78f2a7d6da674dcade92d4acaa3bc9af0c7c768f3a6b67cb440be817544a6974",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dcq02ura8dd8kddrepp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00841",
"moleculeId": "v1wok60jkpp7z7310cy8fz9u",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v1wok60jkpp7z7310cy8fz9u",
"inchikey": "QFCWIVSYQMYHQB-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc00pk044k19ddv5upaqhk",
"moleculeId": "v1wok60jkpp7z7310cy8fz9u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120302539A1;3795;1304007\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH2:5][CH:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][c:16]([N:17]([CH3:18])[C:19](=[O:20])[CH:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1>CCN(C(C)C)C(C)C.ClCCl>[CH2:1]=[CH:2][C:3](=[O:4])[NH:5][CH:6]1[CH2:7][CH2:8][N:9]([S:10](=[O:11])(=[O:12])[c:13]2[cH:14][cH:15][c:16]([N:17]([CH3:18])[C:19](=[O:20])[CH:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
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"inchikey": "QFCWIVSYQMYHQB-UHFFFAOYSA-N",
"smiles": "C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(N(C)C(=O)C3CCOCC3)cc2)CC1"
},
"children": [
{
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"molecule": {
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"smiles": "C=CC(=O)Cl"
},
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},
{
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"metadata": "{\"ID\":\"US20120302539A1;3793;1304006\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:22][CH:21]1[CH2:20][CH2:19][N:18]([S:15]([c:14]2[cH:13][cH:12][c:11]([N:2]([CH3:1])[C:3](=[O:4])[CH:5]3[CH2:6][CH2:7][O:8][CH2:9][CH2:10]3)[cH:26][cH:25]2)(=[O:16])=[O:17])[CH2:24][CH2:23]1>C1COCCO1.Cl>[CH3:1][N:2]([C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1)[c:11]1[cH:12][cH:13][c:14]([S:15](=[O:16])(=[O:17])[N:18]2[CH2:19][CH2:20][CH:21]([NH2:22])[CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "BANKNIZJMGRTDM-UHFFFAOYSA-N",
"smiles": "CN(C(=O)C1CCOCC1)c1ccc(S(=O)(=O)N2CCC(N)CC2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120302539A1;3791;1304005\",\"rsmi\":\"Cl[C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1.[CH3:1][NH:2][c:11]1[cH:12][cH:13][c:14]([S:15](=[O:16])(=[O:17])[N:18]2[CH2:19][CH2:20][CH:21]([NH:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32][cH:33]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][N:2]([C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1)[c:11]1[cH:12][cH:13][c:14]([S:15](=[O:16])(=[O:17])[N:18]2[CH2:19][CH2:20][CH:21]([NH:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32][cH:33]1\"}",
"molecule": {
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"smiles": "CN(C(=O)C1CCOCC1)c1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120302539A1;3789;1304004\",\"rsmi\":\"O=[CH2:1].[NH2:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[N:10]2[CH2:11][CH2:12][CH:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[cH:24][cH:25]1>CO.CO.ClCCl.B.[Na+].[Na+]>[CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[N:10]2[CH2:11][CH2:12][CH:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:22][CH2:23]2)[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "MKPMQPBFJPXSBK-UHFFFAOYSA-N",
"smiles": "CNc1ccc(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1"
},
"children": [
{
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"molecule": {
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"smiles": "C=O"
},
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{
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"metadata": "{\"ID\":\"US20120302539A1;3787;1304003\",\"rsmi\":\"O=[N+:20]([O-])[c:19]1[cH:18][cH:17][c:16]([S:13]([N:12]2[CH2:11][CH2:10][CH:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:24][CH2:23]2)(=[O:14])=[O:15])[cH:22][cH:21]1>CCO.O.Cl.[Fe].N>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][N:12]([S:13](=[O:14])(=[O:15])[c:16]2[cH:17][cH:18][c:19]([NH2:20])[cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20120302539A1;3656;1303991\",\"rsmi\":\"Cl[S:13](=[O:14])(=[O:15])[c:16]1[cH:17][cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][NH:12][CH2:25][CH2:26]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]1[CH2:10][CH2:11][N:12]([S:13](=[O:14])(=[O:15])[c:16]2[cH:17][cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1\"}",
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{
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{
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]
}
}