Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(O)C1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1
InChiKey
MLFZAFYTJLYHHQ-UHFFFAOYSA-N
Route Content Hash
6e341ad674e071a93fd7d58a9c14e0c53dce0b7f0a5a92078a63b565b703ece3
Route Signature
8ccc1668380b0fb94f64d7864b3691ec0afe334062a099b7762c8f5e87e8c669
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0akz02k07qddtk4mi1yl",
"signature": "8ccc1668380b0fb94f64d7864b3691ec0afe334062a099b7762c8f5e87e8c669",
"contentHash": "6e341ad674e071a93fd7d58a9c14e0c53dce0b7f0a5a92078a63b565b703ece3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akz02jz7qdd165js0ro",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02299",
"moleculeId": "rkn8qg6ccwcudhfaw96s949c",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rkn8qg6ccwcudhfaw96s949c",
"inchikey": "MLFZAFYTJLYHHQ-UHFFFAOYSA-N",
"smiles": "CC(O)C1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0al002k17qddjopsfhtx",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "rkn8qg6ccwcudhfaw96s949c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063928;;473421\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[C:4]1([c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[cH:16][c:17]([F:18])[cH:19]2)[CH2:20][CH2:21][O:22][CH2:23][CH2:24]1>C1CCOC1.Cl.N>[CH3:1][CH:2]([OH:3])[C:4]1([c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[cH:16][c:17]([F:18])[cH:19]2)[CH2:20][CH2:21][O:22][CH2:23][CH2:24]1\"}",
"molecule": {
"id": "rkn8qg6ccwcudhfaw96s949c",
"inchikey": "MLFZAFYTJLYHHQ-UHFFFAOYSA-N",
"smiles": "CC(O)C1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1"
},
"children": [
{
"id": "cmisc0al002k27qddi3vtpmjl",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc0al002k17qddjopsfhtx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"children": []
},
{
"id": "cmisc0al002k37qddgtcu7vjr",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "f9ri262eqtl627940c08hdbi",
"parentId": "cmisc0al002k17qddjopsfhtx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063928;;473420\",\"rsmi\":\"[OH:1][CH2:2][C:3]1([c:4]2[cH:5][c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1>CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.O=[Ru](=O)(=O)O>[O:1]=[CH:2][C:3]1([c:4]2[cH:5][c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1\"}",
"molecule": {
"id": "f9ri262eqtl627940c08hdbi",
"inchikey": "JCBLGYQAGGATJS-UHFFFAOYSA-N",
"smiles": "O=CC1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1"
},
"children": [
{
"id": "cmisc0al002k47qdd3ccw71oq",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "zmekb5syq98bm9z88txx5pfu",
"parentId": "cmisc0al002k37qddgtcu7vjr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063928;;473419\",\"rsmi\":\"CCO[C:2](=[O:1])[C:3]1([c:4]2[cH:5][c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][C:3]1([c:4]2[cH:5][c:6]([O:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][c:16]([F:17])[cH:18]2)[CH2:19][CH2:20][O:21][CH2:22][CH2:23]1\"}",
"molecule": {
"id": "zmekb5syq98bm9z88txx5pfu",
"inchikey": "AVPGJIYVDXBRBG-UHFFFAOYSA-N",
"smiles": "OCC1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1"
},
"children": [
{
"id": "cmisc0al002k57qddk8dc0zhz",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "gvs7bwowo2wsa3k9gj56k3jn",
"parentId": "cmisc0al002k47qdd3ccw71oq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063928;;473416\",\"rsmi\":\"Cl[CH2:22][CH2:23][O:24][CH2:25][CH2:26]Cl.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([F:20])[cH:21]1>C1COCCOCCOCCOCCO1.CCCCCC.CCOC(C)=O.CN(C)C=O.Cl.[HH].I.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][c:19]([F:20])[cH:21]2)[CH2:22][CH2:23][O:24][CH2:25][CH2:26]1\"}",
"molecule": {
"id": "gvs7bwowo2wsa3k9gj56k3jn",
"inchikey": "WHLPQLRCPSXNEZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2cc(F)cc(OCc3ccccc3)c2)CCOCC1"
},
"children": [
{
"id": "cmisc0al002k67qddgm30anb9",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "mok8lqhtnw60b0okswkbfjfx",
"parentId": "cmisc0al002k57qddk8dc0zhz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06063928;;473415\",\"rsmi\":\"CCOC(=O)[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:7]1[cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([F:20])[cH:21]1>CCOC(=O)CC(=O)OCC.CS(C)=O.O.Cl.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:18][c:19]([F:20])[cH:21]1\"}",
"molecule": {
"id": "mok8lqhtnw60b0okswkbfjfx",
"inchikey": "WTOCSHWGOZQZQQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cc(F)cc(OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc0al102k87qddpwtojpqc",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "ezzt72e32rjx9u7dw848hjql",
"parentId": "cmisc0al002k67qddgm30anb9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ezzt72e32rjx9u7dw848hjql",
"inchikey": "VDWVLGVIVRGWRG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(=O)OCC)c1cc(F)cc(OCc2ccccc2)c1"
},
"children": []
}
]
},
{
"id": "cmisc0al102k77qddhkxma66m",
"routeId": "cmisc0akz02k07qddtk4mi1yl",
"moleculeId": "qppmi0r1f5ty3buha407wucp",
"parentId": "cmisc0al002k57qddk8dc0zhz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qppmi0r1f5ty3buha407wucp",
"inchikey": "ZNSMNVMLTJELDZ-UHFFFAOYSA-N",
"smiles": "ClCCOCCCl"
},
"children": []
}
]
}
]
}
]
}
]
}
}