Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N
InChiKey
SDWFSVLPIQUUMD-UHFFFAOYSA-N
Route Content Hash
135607d12bda1709ff22fac7c7c2bb462d67cbaf00ad4b27bb3fc402b396a0e7
Route Signature
a48d6da14717913ec4596b84631d7188f1d1e3acbf23d46297b815e5cfcc6aa3
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": "cmisc07nh00g15iddtjhzb1u2",
"signature": "a48d6da14717913ec4596b84631d7188f1d1e3acbf23d46297b815e5cfcc6aa3",
"contentHash": "135607d12bda1709ff22fac7c7c2bb462d67cbaf00ad4b27bb3fc402b396a0e7",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07nh00g05iddiyxf21r7",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06540",
"moleculeId": "c71gz7sbk9n7gudy725faone",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c71gz7sbk9n7gudy725faone",
"inchikey": "SDWFSVLPIQUUMD-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nh00g25iddp238vhog",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "c71gz7sbk9n7gudy725faone",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100167986A1;0208;905118\",\"rsmi\":\"I[c:5]1[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]1[NH2:16].OB(O)[c:4]1[c:3]([O:2][CH3:1])[cH:24][c:22]([F:23])[c:18]([CH:19]([CH3:20])[CH3:21])[cH:17]1>C1CCOC1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[cH:6][c:7]([CH3:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]2[NH2:16])[cH:17][c:18]([CH:19]([CH3:20])[CH3:21])[c:22]([F:23])[cH:24]1\"}",
"molecule": {
"id": "c71gz7sbk9n7gudy725faone",
"inchikey": "SDWFSVLPIQUUMD-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1-c1cc(C)c(C(F)(F)F)cc1N"
},
"children": [
{
"id": "cmisc07nh00g35iddgju3jvfc",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "v1g2mfppux456w4wesaq02jg",
"parentId": "cmisc07nh00g25iddp238vhog",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100167986A1;0194;905107\",\"rsmi\":\"CO[B:5]([O:6]C)[O:7]C.I[c:4]1[c:3]([O:2][CH3:1])[cH:15][c:13]([F:14])[c:9]([CH:10]([CH3:11])[CH3:12])[cH:8]1>C1CCOC1.[Li]CCCC>[CH3:1][O:2][c:3]1[c:4]([B:5]([OH:6])[OH:7])[cH:8][c:9]([CH:10]([CH3:11])[CH3:12])[c:13]([F:14])[cH:15]1\"}",
"molecule": {
"id": "v1g2mfppux456w4wesaq02jg",
"inchikey": "HMRRCUXJGOSJJA-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1B(O)O"
},
"children": [
{
"id": "cmisc07nh00g55iddgkfxmxkt",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc07nh00g35iddgju3jvfc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
"id": "cmisc07ni00g65idd8fxj7elc",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "ea3javm4hyosvcpcquy7e682",
"parentId": "cmisc07nh00g35iddgju3jvfc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ea3javm4hyosvcpcquy7e682",
"inchikey": "ZGDIITXZQPZANU-UHFFFAOYSA-N",
"smiles": "COc1cc(F)c(C(C)C)cc1I"
},
"children": []
}
]
},
{
"id": "cmisc07nh00g45iddlveteo1q",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "odtmuyum76uu336zj33gm9qk",
"parentId": "cmisc07nh00g25iddp238vhog",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100167986A1;0207;905117\",\"rsmi\":\"I[I:5].[CH3:1][c:2]1[cH:3][cH:4][c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]>CCO.O=S(=O)(O)O.[Ag+2]>[CH3:1][c:2]1[cH:3][c:4]([I:5])[c:6]([NH2:7])[cH:8][c:9]1[C:10]([F:11])([F:12])[F:13]\"}",
"molecule": {
"id": "odtmuyum76uu336zj33gm9qk",
"inchikey": "OEHDGSONCOREHH-UHFFFAOYSA-N",
"smiles": "Cc1cc(I)c(N)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07ni00g75idd9eflltyu",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "qtagwxsprbqthdw3sczvjscn",
"parentId": "cmisc07nh00g45iddlveteo1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qtagwxsprbqthdw3sczvjscn",
"inchikey": "JBCDCYFEJQHTTA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)cc1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc07ni00g85iddkrmm8076",
"routeId": "cmisc07nh00g15iddtjhzb1u2",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc07nh00g45iddlveteo1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
]
}
}