Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CO)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C
InChiKey
CGIAWAKEQRVADP-UHFFFAOYSA-N
Route Content Hash
a32f77095d33af13960678702172a7a800384feb08818ebc79aaa5b1666c6a50
Route Signature
3ba82d021e5627d0c64615f922873899bb3119546a23ddbe75ac2ee2f5c8aeaf
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": "cmisc081i01w45idd0d9zv2rg",
"signature": "3ba82d021e5627d0c64615f922873899bb3119546a23ddbe75ac2ee2f5c8aeaf",
"contentHash": "a32f77095d33af13960678702172a7a800384feb08818ebc79aaa5b1666c6a50",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081h01w35idd5zk4vmei",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03974",
"moleculeId": "yby8tmrjby1bhwdezpue2l0p",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yby8tmrjby1bhwdezpue2l0p",
"inchikey": "CGIAWAKEQRVADP-UHFFFAOYSA-N",
"smiles": "Cc1cc(CO)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081i01w55idd0qneffpw",
"routeId": "cmisc081i01w45idd0d9zv2rg",
"moleculeId": "yby8tmrjby1bhwdezpue2l0p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0649;1852070\",\"rsmi\":\"C[O:24][c:23]1[c:15]([CH2:14][NH:13][C:11]([c:10]2[c:9]3[c:2]([CH3:1])[cH:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]3[cH:28][c:26]([Br:27])[cH:25]2)=[O:12])[c:16]([CH3:17])[cH:18][c:19]([CH2:20][OH:21])[n:22]1>C1CCOC1.Cl>[CH3:1][c:2]1[cH:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]2[c:9]1[c:10]([C:11](=[O:12])[NH:13][CH2:14][c:15]1[c:16]([CH3:17])[cH:18][c:19]([CH2:20][OH:21])[nH:22][c:23]1=[O:24])[cH:25][c:26]([Br:27])[cH:28]2\"}",
"molecule": {
"id": "yby8tmrjby1bhwdezpue2l0p",
"inchikey": "CGIAWAKEQRVADP-UHFFFAOYSA-N",
"smiles": "Cc1cc(CO)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0647;1852069\",\"rsmi\":\"O[C:14](=[O:15])[c:16]1[cH:17][c:18]([Br:19])[cH:20][c:21]2[c:22]1[c:23]([CH3:24])[cH:25][n:26]2[CH:27]([CH3:28])[CH3:29].[CH3:1][O:2][c:3]1[n:4][c:5]([CH2:6][OH:7])[cH:8][c:9]([CH3:10])[c:11]1[CH2:12][NH2:13]>CCOC(C)=O.CN(C)C=O.ClCCCl.ClCCl.On1nnc2cccnc21>[CH3:1][O:2][c:3]1[n:4][c:5]([CH2:6][OH:7])[cH:8][c:9]([CH3:10])[c:11]1[CH2:12][NH:13][C:14](=[O:15])[c:16]1[cH:17][c:18]([Br:19])[cH:20][c:21]2[c:22]1[c:23]([CH3:24])[cH:25][n:26]2[CH:27]([CH3:28])[CH3:29]\"}",
"molecule": {
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"inchikey": "ZWBAGBFKDXZHSK-UHFFFAOYSA-N",
"smiles": "COc1nc(CO)cc(C)c1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0818;1852132\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([CH3:8])[cH:9][c:10]([CH2:11][OH:12])[n:13]1>CC(=O)O.CCO.[Ni]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][NH2:6])[c:7]([CH3:8])[cH:9][c:10]([CH2:11][OH:12])[n:13]1\"}",
"molecule": {
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"inchikey": "SXRHRRRVAWPEDP-UHFFFAOYSA-N",
"smiles": "COc1nc(CO)cc(C)c1CN"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0817;1852131\",\"rsmi\":\"CCO[C:11]([c:10]1[cH:9][c:7]([CH3:8])[c:4]([C:5]#[N:6])[c:3]([O:2][CH3:1])[n:13]1)=[O:12]>C1CCOC1.CCO.CCOC(C)=O.ClCCl.B.[Ca+2].Cl.Cl.[Na+]>[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([CH3:8])[cH:9][c:10]([CH2:11][OH:12])[n:13]1\"}",
"molecule": {
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"inchikey": "PDPDBMSLNXTORF-UHFFFAOYSA-N",
"smiles": "COc1nc(CO)cc(C)c1C#N"
},
"children": [
{
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"moleculeId": "jd10gxc0jts90c3ha6qa8ici",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jd10gxc0jts90c3ha6qa8ici",
"inchikey": "PYXODQXFLFTQNB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C)c(C#N)c(OC)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc081j01w85iddv7kz72sx",
"routeId": "cmisc081i01w45idd0d9zv2rg",
"moleculeId": "mdvbcqp389yjv9p97bf9u2yn",
"parentId": "cmisc081j01w65iddtu51we4t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0841;1852142\",\"rsmi\":\"C[O:13][C:11]([c:10]1[c:9]2[c:2]([CH3:1])[cH:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]2[cH:17][c:15]([Br:16])[cH:14]1)=[O:12]>CCO.O.[Na+].O>[CH3:1][c:2]1[cH:3][n:4]([CH:5]([CH3:6])[CH3:7])[c:8]2[c:9]1[c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]([Br:16])[cH:17]2\"}",
"molecule": {
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"inchikey": "HNMDJRSGZVKODO-UHFFFAOYSA-N",
"smiles": "Cc1cn(C(C)C)c2cc(Br)cc(C(=O)O)c12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20160074394A1;0839;1852141\",\"rsmi\":\"O=[CH:13][c:12]1[c:11]2[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:6][c:7]([Br:8])[cH:9][c:10]2[n:15]([CH:16]([CH3:17])[CH3:18])[cH:14]1>CN(C)C=O.Cc1ccc([SH](=O)=O)cc1.O.O=S1(=O)CCCC1.BC#N.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([Br:8])[cH:9][c:10]2[c:11]1[c:12]([CH3:13])[cH:14][n:15]2[CH:16]([CH3:17])[CH3:18]\"}",
"molecule": {
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"smiles": "COC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C"
},
"children": [
{
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"parentId": "cmisc081j01wa5iddui95ebil",
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"molecule": {
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"smiles": "COC(=O)c1cc(Br)cc2c1c(C=O)cn2C(C)C"
},
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]
}
]
}
]
}
}