Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChiKey
VPKCKVSYSOQSPJ-UHFFFAOYSA-N
Route Content Hash
52952b4d73771f7883f1abacc0c41358feb92ac74eb54e301ee4d91e825873f8
Route Signature
a5653e49fe4c12cc469dda7b38d8531a67a219fa72c63db176081478dd0aa457
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwnj0002zfddol3n8oo6",
"signature": "a5653e49fe4c12cc469dda7b38d8531a67a219fa72c63db176081478dd0aa457",
"contentHash": "52952b4d73771f7883f1abacc0c41358feb92ac74eb54e301ee4d91e825873f8",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fm80001boddzs5qm5qd",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-09767",
"moleculeId": "ql13zvphft2g9zf4gi3a1jue",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ql13zvphft2g9zf4gi3a1jue",
"inchikey": "VPKCKVSYSOQSPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwnm0003zfddspckgjuu",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "ql13zvphft2g9zf4gi3a1jue",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0385;1793835\",\"rsmi\":\"O[C:12]([CH2:11][O:10][c:9]1[cH:8][cH:7][cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:29]1)=[O:13].[NH2:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]1[CH2:20][CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[CH2:28]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[NH:14][CH2:15][CH:16]([OH:17])[CH2:18][N:19]2[CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[CH2:28]2)[cH:29]1\"}",
"molecule": {
"id": "ql13zvphft2g9zf4gi3a1jue",
"inchikey": "VPKCKVSYSOQSPJ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)c1"
},
"children": [
{
"id": "cmisbzwnm0004zfddp0sv4wfl",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "lu6c4dxh08sxe9mlbpaqfolq",
"parentId": "cmisbzwnm0003zfddspckgjuu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0383;1793834\",\"rsmi\":\"CC[O:14][C:12]([CH2:11]Br)=[O:13].[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:15]1>CC#N.CCO.Cl.O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([O:10][CH2:11][C:12](=[O:13])[OH:14])[cH:15]1\"}",
"molecule": {
"id": "lu6c4dxh08sxe9mlbpaqfolq",
"inchikey": "ANQDHBLMWSDQBV-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(OCC(=O)O)c1"
},
"children": [
{
"id": "cmisbzwnn0006zfdd4k0vhpv6",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "hd1k38vpe5tzbue0wq4tlpfu",
"parentId": "cmisbzwnm0004zfddp0sv4wfl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hd1k38vpe5tzbue0wq4tlpfu",
"inchikey": "QLNWXBAGRTUKKI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(O)c1"
},
"children": []
},
{
"id": "cmisbzwno0007zfddutj38xk6",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisbzwnm0004zfddp0sv4wfl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
}
]
},
{
"id": "cmisbzwnn0005zfdd5r7sithl",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "jrx6ex5e04igi13pl4r6egcs",
"parentId": "cmisbzwnm0003zfddspckgjuu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0281;1793795\",\"rsmi\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"}",
"molecule": {
"id": "jrx6ex5e04igi13pl4r6egcs",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisbzwnp0008zfddtue3d5x4",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzwnn0005zfdd5r7sithl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisbzwnq0009zfddqsi14ryx",
"routeId": "cmisbzwnj0002zfddol3n8oo6",
"moleculeId": "zu4h7idhtn7ra42dn573zxdb",
"parentId": "cmisbzwnn0005zfdd5r7sithl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zu4h7idhtn7ra42dn573zxdb",
"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"children": []
}
]
}
]
}
}