Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21
InChiKey
PTTQXDBPTFOCMT-UHFFFAOYSA-N
Route Content Hash
239567e41d9c54ec80022859e5ddc767d88470e3a61e9bcbc156215c843fd693
Route Signature
86d69e169c8b75907938389dec38ecde3451726c9045ecdd582d36c6fbe9de50
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": "cmisc07x601fs5iddnhb8ht2z",
"signature": "86d69e169c8b75907938389dec38ecde3451726c9045ecdd582d36c6fbe9de50",
"contentHash": "239567e41d9c54ec80022859e5ddc767d88470e3a61e9bcbc156215c843fd693",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07x601fr5idd8igyxi0c",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01518",
"moleculeId": "xw8sr14ky2yqdr6zk70j70ly",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xw8sr14ky2yqdr6zk70j70ly",
"inchikey": "PTTQXDBPTFOCMT-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07x701ft5idd6eeof44o",
"routeId": "cmisc07x601fs5iddnhb8ht2z",
"moleculeId": "xw8sr14ky2yqdr6zk70j70ly",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171435A1;0333;1540268\",\"rsmi\":\"CC1(C)OB([c:18]2[c:19]([O:20][CH3:21])[cH:22][c:23]([S:24](=[O:25])(=[O:26])[CH2:27][CH3:28])[cH:29][cH:30]2)OC1(C)C.I[c:17]1[c:15]([F:16])[cH:14][cH:13][c:12](-[c:11]2[c:6]3[n:5][cH:4][n:3]([CH2:2][CH3:1])[c:7]3[n:8][n:9][cH:10]2)[cH:31]1>C1COCCO1.CCOC(C)=O.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]1[n:8][n:9][cH:10][c:11]2-[c:12]1[cH:13][cH:14][c:15]([F:16])[c:17](-[c:18]2[c:19]([O:20][CH3:21])[cH:22][c:23]([S:24](=[O:25])(=[O:26])[CH2:27][CH3:28])[cH:29][cH:30]2)[cH:31]1\"}",
"molecule": {
"id": "xw8sr14ky2yqdr6zk70j70ly",
"inchikey": "PTTQXDBPTFOCMT-UHFFFAOYSA-N",
"smiles": "CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140171435A1;0511;1540301\",\"rsmi\":\"Br[c:11]1[c:8]([O:9][CH3:10])[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:22][cH:21]1.CC1(C)OB([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([B:12]2[O:13][C:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[O:20]2)[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "MEPLIXQNGWBVBD-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20140171435A1;0501;1540298\",\"rsmi\":\"F[c:8]1[cH:7][c:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[cH:14][cH:13][c:11]1[Br:12].[OH:9][CH3:10]>CO.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([O:9][CH3:10])[c:11]([Br:12])[cH:13][cH:14]1\"}",
"molecule": {
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},
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{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20140171435A1;0498;1540297\",\"rsmi\":\"Cl[S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1.I[CH2:2][CH3:1]>C1CCOC1.CC(=O)O.NN.O.[Na+]>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[c:6]1[cH:7][c:8]([F:9])[c:10]([Br:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "UCMNEQPCURNDES-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)c1ccc(Br)c(F)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc07x901g35iddgb4ppkg9",
"routeId": "cmisc07x601fs5iddnhb8ht2z",
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"molecule": {
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"smiles": "O=S(=O)(Cl)c1ccc(Br)c(F)c1"
},
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}
]
},
{
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"molecule": {
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},
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}
]
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]
},
{
"id": "cmisc07x701fv5iddiojnok15",
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"moleculeId": "mvnmf6mld3old3n5qu0z1jrw",
"parentId": "cmisc07x701ft5idd6eeof44o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140171435A1;0468;1540288\",\"rsmi\":\"CC1(C)C(=O)N([I:15])C(=O)N1I.[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]1[n:8][n:9][cH:10][c:11]2-[c:12]1[cH:13][cH:14][c:16]([F:17])[cH:18][cH:19]1>ClCCl.O=S(=O)(O)O.[Na+].O>[CH3:1][CH2:2][n:3]1[cH:4][n:5][c:6]2[c:7]1[n:8][n:9][cH:10][c:11]2-[c:12]1[cH:13][c:14]([I:15])[c:16]([F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"smiles": "CCn1cnc2c(-c3ccc(F)c(I)c3)cnnc21"
},
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{
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"molecule": {
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"smiles": "CC1(C)C(=O)N(I)C(=O)N1I"
},
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{
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"molecule": {
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"smiles": "CCn1cnc2c(-c3ccc(F)cc3)cnnc21"
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}
]
}
]
}
}