Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1C2CCC1CNC2
InChiKey
QGAIOZJXCRFFDK-UHFFFAOYSA-N
Route Content Hash
3294e46de1a44fd7017276053893c59e773504c68fd2c840ba04685feeb84ac4
Route Signature
70e790b3ae9914e28e05bc0d80f3592c5bd91b9300a804b83d9f139e46da4e76
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aak01ha7qddyc6y08u7",
"signature": "70e790b3ae9914e28e05bc0d80f3592c5bd91b9300a804b83d9f139e46da4e76",
"contentHash": "3294e46de1a44fd7017276053893c59e773504c68fd2c840ba04685feeb84ac4",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aak01h97qdd49qg0ukl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02886",
"moleculeId": "m5y04wyupko764ywuhlg26jy",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m5y04wyupko764ywuhlg26jy",
"inchikey": "QGAIOZJXCRFFDK-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1C2CCC1CNC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aal01hb7qddp6kjio30",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "m5y04wyupko764ywuhlg26jy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140113005A1;0875;1515657\",\"rsmi\":\"O=C(OCC1c2ccccc2-c2ccccc21)[N:12]1[CH2:11][CH:10]2[N:6]([S:3]([CH2:2][CH3:1])(=[O:4])=[O:5])[CH:7]([CH2:8][CH2:9]2)[CH2:13]1>C1CCNCC1.CN(C)C=O.CO.ClCCl.O=C(O)O>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH:7]2[CH2:8][CH2:9][CH:10]1[CH2:11][NH:12][CH2:13]2\"}",
"molecule": {
"id": "m5y04wyupko764ywuhlg26jy",
"inchikey": "QGAIOZJXCRFFDK-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1C2CCC1CNC2"
},
"children": [
{
"id": "cmisc0aal01hc7qddvn2d752i",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "lp74y87bl70c57ojgr6d45y7",
"parentId": "cmisc0aal01hb7qddp6kjio30",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140113005A1;0874;1515656\",\"rsmi\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH:7]2[CH2:8][CH2:9][CH:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][CH:17]1[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]3-[c:24]3[c:25]1[cH:26][cH:27][cH:28][cH:29]3)[CH2:30]2>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH:7]2[CH2:8][CH2:9][CH:10]1[CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][CH:17]1[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]3-[c:24]3[c:25]1[cH:26][cH:27][cH:28][cH:29]3)[CH2:30]2\"}",
"molecule": {
"id": "lp74y87bl70c57ojgr6d45y7",
"inchikey": "VLIKYUHBLGUPCB-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)N1C2CCC1CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2"
},
"children": [
{
"id": "cmisc0aal01hd7qddyhujnw43",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "e7xiq3lfcsjznlvbpn8wj4m7",
"parentId": "cmisc0aal01hc7qddvn2d752i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e7xiq3lfcsjznlvbpn8wj4m7",
"inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0aal01he7qddz554zvpz",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "kv2xvxp7zhdloe5paew7m4ts",
"parentId": "cmisc0aal01hc7qddvn2d752i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140113005A1;0873;1515655\",\"rsmi\":\"CC(C)(C)OC(=O)[N:25]1[CH:20]2[CH2:19][N:18]([C:2](=[O:1])[O:3][CH2:4][CH:5]3[c:6]4[cH:7][cH:8][cH:9][cH:10][c:11]4-[c:12]4[c:13]3[cH:14][cH:15][cH:16][cH:17]4)[CH2:24][CH:23]1[CH2:22][CH2:21]2>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([O:3][CH2:4][CH:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2-[c:12]2[c:13]1[cH:14][cH:15][cH:16][cH:17]2)[N:18]1[CH2:19][CH:20]2[CH2:21][CH2:22][CH:23]([CH2:24]1)[NH:25]2\"}",
"molecule": {
"id": "kv2xvxp7zhdloe5paew7m4ts",
"inchikey": "WWPYETVIJOYBCN-UHFFFAOYSA-N",
"smiles": "O=C(OCC1c2ccccc2-c2ccccc21)N1CC2CCC(C1)N2"
},
"children": [
{
"id": "cmisc0aal01hf7qddzz1iqhc8",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "ywnw0nsbp5o5wkiq40nsrh46",
"parentId": "cmisc0aal01he7qddz554zvpz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140113005A1;0872;1515654\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][NH:14][CH2:32]2>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]2[CH2:10][CH2:11][CH:12]1[CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]3[cH:21][cH:22][cH:23][cH:24][c:25]3-[c:26]3[c:27]1[cH:28][cH:29][cH:30][cH:31]3)[CH2:32]2\"}",
"molecule": {
"id": "ywnw0nsbp5o5wkiq40nsrh46",
"inchikey": "MCXPPTLJUFBMFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2"
},
"children": [
{
"id": "cmisc0aal01hg7qdd4jxjl0fk",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "ekcwichehuezl1yl6cu0xzfa",
"parentId": "cmisc0aal01hf7qddzz1iqhc8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ekcwichehuezl1yl6cu0xzfa",
"inchikey": "HNINFCBLGHCFOJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1C2CCC1CNC2"
},
"children": []
},
{
"id": "cmisc0aam01hh7qddnuh1n7e1",
"routeId": "cmisc0aak01ha7qddyc6y08u7",
"moleculeId": "x868jlbggccg98pxb1qob5cz",
"parentId": "cmisc0aal01hf7qddzz1iqhc8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x868jlbggccg98pxb1qob5cz",
"inchikey": "IRXSLJNXXZKURP-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCC1c2ccccc2-c2ccccc21"
},
"children": []
}
]
}
]
}
]
}
]
}
}