Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1
InChiKey
FPXWSOZSYJHYIH-UHFFFAOYSA-N
Route Content Hash
61260ee6f9761f23c57585e32b046ba2004f2cda65ec5ac5fd005ac0fed4bfa7
Route Signature
eb878aaa40a118f81421370df65ec3b8bb5cc1848c6ec236f9f5a9c1c8740992
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000k01co19dd6kdphcty",
"signature": "eb878aaa40a118f81421370df65ec3b8bb5cc1848c6ec236f9f5a9c1c8740992",
"contentHash": "61260ee6f9761f23c57585e32b046ba2004f2cda65ec5ac5fd005ac0fed4bfa7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc000k01cn19ddlmtim028",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08575",
"moleculeId": "znoo1r3750t6va8c1mdevqtt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "znoo1r3750t6va8c1mdevqtt",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000l01cp19ddc0mhrcd2",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "znoo1r3750t6va8c1mdevqtt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495781\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1.[NH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1>NCC1CCN(Cc2ccc(Cl)c(Cl)c2)C1>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1)[NH:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1\"}",
"molecule": {
"id": "znoo1r3750t6va8c1mdevqtt",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"children": [
{
"id": "cmisc000l01cq19ddvs6yh5o3",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "z6s64yllp5xklm4gn7mvknrv",
"parentId": "cmisc000l01cp19ddc0mhrcd2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495766\",\"rsmi\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"}",
"molecule": {
"id": "z6s64yllp5xklm4gn7mvknrv",
"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"children": [
{
"id": "cmisc000l01cs19ddcwawjaed",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "hi4ypv0qpwc9xcukmgci7ope",
"parentId": "cmisc000l01cq19ddvs6yh5o3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06166015;;495765\",\"rsmi\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"}",
"molecule": {
"id": "hi4ypv0qpwc9xcukmgci7ope",
"inchikey": "GXFFGHGZXQWFHG-UHFFFAOYSA-N",
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"children": [
{
"id": "cmisc000l01ct19dd7m3poigg",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "b3fttb0mf11myq382f258trh",
"parentId": "cmisc000l01cs19ddcwawjaed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3fttb0mf11myq382f258trh",
"inchikey": "WTRWSSDZHQOPJI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"children": []
},
{
"id": "cmisc000l01cu19dd3my4w10e",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc000l01cs19ddcwawjaed",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
]
},
{
"id": "cmisc000l01cr19ddrrl6vl0c",
"routeId": "cmisc000k01co19dd6kdphcty",
"moleculeId": "e49i13ib2vpz1wjkmsk95xuz",
"parentId": "cmisc000l01cp19ddc0mhrcd2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e49i13ib2vpz1wjkmsk95xuz",
"inchikey": "WLGJCAOQGPHLPW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1ccc(-c2ccccc2)n1"
},
"children": []
}
]
}
}