Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
InChiKey
RBSCODQUYFJQIZ-NWDGAFQWSA-N
Route Content Hash
f96659f1e074eb1094ebeb1f953c21c9c79d290753a099f9af6897c07fe9bfb3
Route Signature
3d949aa3c2fc568a327d3fd11a37ce7af3a7eb9c3de71663e00429bb24e9c1c1
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc00am02f219dd48nh3nrw",
"signature": "3d949aa3c2fc568a327d3fd11a37ce7af3a7eb9c3de71663e00429bb24e9c1c1",
"contentHash": "f96659f1e074eb1094ebeb1f953c21c9c79d290753a099f9af6897c07fe9bfb3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00am02f119ddy3msynln",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02583",
"moleculeId": "tofh9twevrhk5o9b133rr3qt",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tofh9twevrhk5o9b133rr3qt",
"inchikey": "RBSCODQUYFJQIZ-NWDGAFQWSA-N",
"smiles": "CCOc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00an02f319ddx5l9dykn",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "tofh9twevrhk5o9b133rr3qt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08901124B2;0410;1545266\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:25][C@@H:24]1[C@H:19]([NH:18][c:17]2[n:16][n:15][c:11]([C:12]([NH2:13])=[O:14])[c:10]([NH:9][c:8]3[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[n:27]3)[cH:26]2)[CH2:20][CH2:21][CH2:22][CH2:23]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8]([NH:9][c:10]2[c:11]([C:12]([NH2:13])=[O:14])[n:15][n:16][c:17]([NH:18][C@@H:19]3[CH2:20][CH2:21][CH2:22][CH2:23][C@@H:24]3[NH2:25])[cH:26]2)[n:27]1\"}",
"molecule": {
"id": "tofh9twevrhk5o9b133rr3qt",
"inchikey": "RBSCODQUYFJQIZ-NWDGAFQWSA-N",
"smiles": "CCOc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1"
},
"children": [
{
"id": "cmisc00an02f419ddjsb3hbik",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "z8kjd78hdsfa8uqk2k9m6zfx",
"parentId": "cmisc00an02f319ddx5l9dykn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08901124B2;0408;1545265\",\"rsmi\":\"Cl[c:17]1[n:16][n:15][c:11]([C:12]([NH2:13])=[O:14])[c:10]([NH:9][c:8]2[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[n:34]2)[cH:33]1.[NH2:18][C@@H:19]1[CH2:20][CH2:21][CH2:22][CH2:23][C@@H:24]1[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32]>CN1CCCC1=O>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8]([NH:9][c:10]2[c:11]([C:12]([NH2:13])=[O:14])[n:15][n:16][c:17]([NH:18][C@@H:19]3[CH2:20][CH2:21][CH2:22][CH2:23][C@@H:24]3[NH:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33]2)[n:34]1\"}",
"molecule": {
"id": "z8kjd78hdsfa8uqk2k9m6zfx",
"inchikey": "CFOMTRKNPRARDW-CABCVRRESA-N",
"smiles": "CCOc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3NC(=O)OC(C)(C)C)nnc2C(N)=O)n1"
},
"children": [
{
"id": "cmisc00an02f519ddg2gjbkyi",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "eah80frj0twgdw3z1dz18qxa",
"parentId": "cmisc00an02f419ddjsb3hbik",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eah80frj0twgdw3z1dz18qxa",
"inchikey": "AKVIZYGPJIWKOS-BDAKNGLRSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N"
},
"children": []
},
{
"id": "cmisc00an02f619ddfhrwxv4d",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "frjlj235awx60aget2i3g9id",
"parentId": "cmisc00an02f419ddjsb3hbik",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08901124B2;0406;1545264\",\"rsmi\":\"CCO[C:12]([c:11]1[c:10]([NH:9][c:8]2[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[n:20]2)[cH:19][c:17]([Cl:18])[n:16][n:15]1)=[O:14].[NH3:13]>CO>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8]([NH:9][c:10]2[c:11]([C:12]([NH2:13])=[O:14])[n:15][n:16][c:17]([Cl:18])[cH:19]2)[n:20]1\"}",
"molecule": {
"id": "frjlj235awx60aget2i3g9id",
"inchikey": "OLAVMVUEHSFMDW-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(Nc2cc(Cl)nnc2C(N)=O)n1"
},
"children": [
{
"id": "cmisc00an02f719ddetia98ie",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "n301scz3na5pxenw2566dyu6",
"parentId": "cmisc00an02f619ddfhrwxv4d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08901124B2;0404;1545263\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:22][n:21][c:19]([Cl:20])[cH:18]1.[NH2:8][c:9]1[n:10][c:11]([O:12][CH2:13][CH3:14])[cH:15][cH:16][cH:17]1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][c:9]2[n:10][c:11]([O:12][CH2:13][CH3:14])[cH:15][cH:16][cH:17]2)[cH:18][c:19]([Cl:20])[n:21][n:22]1\"}",
"molecule": {
"id": "n301scz3na5pxenw2566dyu6",
"inchikey": "MBQCUUIHPKBRSI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nnc(Cl)cc1Nc1cccc(OCC)n1"
},
"children": [
{
"id": "cmisc00ao02f919dd5n6pgt3h",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "bqoufvk6vnh902q4awgyd500",
"parentId": "cmisc00an02f719ddetia98ie",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bqoufvk6vnh902q4awgyd500",
"inchikey": "MOWPWJUYSRHMHS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nnc(Cl)cc1Cl"
},
"children": []
},
{
"id": "cmisc00ao02fa19dd3dtsb2t7",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "dx06w19jlaexsj78phg3via6",
"parentId": "cmisc00an02f719ddetia98ie",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08901124B2;0401;1545262\",\"rsmi\":\"Cl[c:4]1[cH:5][cH:6][cH:7][c:8]([NH2:9])[n:10]1.[CH3:1][CH2:2][OH:3]>CCO.[Na+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8]([NH2:9])[n:10]1\"}",
"molecule": {
"id": "dx06w19jlaexsj78phg3via6",
"inchikey": "VRZIITVWIJSXOA-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(N)n1"
},
"children": [
{
"id": "cmisc00ao02fb19ddz9wtoa9t",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc00ao02fa19dd3dtsb2t7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc00ao02fc19ddq474vc0t",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "w9wmfxq4rj541spmv3esdxqd",
"parentId": "cmisc00ao02fa19dd3dtsb2t7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w9wmfxq4rj541spmv3esdxqd",
"inchikey": "OBYJTLDIQBWBHM-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)n1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00ao02f819ddd54o35vd",
"routeId": "cmisc00am02f219dd48nh3nrw",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc00an02f619ddfhrwxv4d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
}
]
}
}