Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C(C)Nc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChiKey
PRXDUXCJGYTRHD-UHFFFAOYSA-N
Route Content Hash
a65865e70a9711387b961a24fb3b701fc0c7a253e02efc7a98cf327c3f050afe
Route Signature
338435f11f28797b63ff92f2222225c5865fca9aecfa98082841126381f460bc
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": "cmisc0ahp027e7qddh7q9kq2d",
"signature": "338435f11f28797b63ff92f2222225c5865fca9aecfa98082841126381f460bc",
"contentHash": "a65865e70a9711387b961a24fb3b701fc0c7a253e02efc7a98cf327c3f050afe",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ahp027d7qddannvse13",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01285",
"moleculeId": "v4fyq2entspm8ycgwfm87jut",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v4fyq2entspm8ycgwfm87jut",
"inchikey": "PRXDUXCJGYTRHD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Nc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ahq027f7qddwznhygdi",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "v4fyq2entspm8ycgwfm87jut",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06015774;;463438\",\"rsmi\":\"Br[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7].[NH2:8][c:9]1[cH:10][c:11](-[c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[n:20]([CH3:21])[c:22]2=[O:23])[c:24]([Cl:25])[cH:26][c:27]1[Cl:28]>O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[NH:8][c:9]1[cH:10][c:11](-[c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[n:20]([CH3:21])[c:22]2=[O:23])[c:24]([Cl:25])[cH:26][c:27]1[Cl:28]\"}",
"molecule": {
"id": "v4fyq2entspm8ycgwfm87jut",
"inchikey": "PRXDUXCJGYTRHD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Nc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0ahq027g7qddedvkn6o1",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "s6i5fenwi4cd9da46zxn0n99",
"parentId": "cmisc0ahq027f7qddwznhygdi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6i5fenwi4cd9da46zxn0n99",
"inchikey": "ARFLASKVLJTEJD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)Br"
},
"children": []
},
{
"id": "cmisc0ahq027h7qddzvdtucuh",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "rak49huio86z7f5nwx6s55zc",
"parentId": "cmisc0ahq027f7qddwznhygdi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06015774;;463436\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:10]([Cl:11])[cH:9][c:7]([Cl:8])[c:6](-[c:5]2[c:3](=[O:4])[n:2]([CH3:1])[c:17]([C:18]([F:19])([F:20])[F:21])[cH:16][n:15]2)[cH:14]1>CC(=O)O.O.[Fe]>[CH3:1][n:2]1[c:3](=[O:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]([NH2:13])[cH:14]2)[n:15][cH:16][c:17]1[C:18]([F:19])([F:20])[F:21]\"}",
"molecule": {
"id": "rak49huio86z7f5nwx6s55zc",
"inchikey": "PDOKRUPWCRNELJ-UHFFFAOYSA-N",
"smiles": "Cn1c(C(F)(F)F)cnc(-c2cc(N)c(Cl)cc2Cl)c1=O"
},
"children": [
{
"id": "cmisc0ahq027i7qdd7i3m8lpu",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "tzj8qrxcqs74b994tup9i5m4",
"parentId": "cmisc0ahq027h7qddzvdtucuh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06015774;;463435\",\"rsmi\":\"O[N+:13](=[O:14])[O-:15].[CH3:1][n:2]1[c:3](=[O:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][c:10]([Cl:11])[cH:12][cH:16]2)[n:17][cH:18][c:19]1[C:20]([F:21])([F:22])[F:23]>O=S(=O)(O)O>[CH3:1][n:2]1[c:3](=[O:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][c:10]([Cl:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]2)[n:17][cH:18][c:19]1[C:20]([F:21])([F:22])[F:23]\"}",
"molecule": {
"id": "tzj8qrxcqs74b994tup9i5m4",
"inchikey": "AQPKIRXNDFUQGC-UHFFFAOYSA-N",
"smiles": "Cn1c(C(F)(F)F)cnc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)c1=O"
},
"children": [
{
"id": "cmisc0ahr027j7qdd3uz0jkpm",
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"moleculeId": "ucmn6l1ysjl3pykspel4u9pn",
"parentId": "cmisc0ahq027i7qdd7i3m8lpu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06015774;;463434\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[n:14][cH:15][c:16]1[C:17]([F:18])([F:19])[F:20]>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][n:2]1[c:3](=[O:4])[c:5](-[c:6]2[c:7]([Cl:8])[cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[n:14][cH:15][c:16]1[C:17]([F:18])([F:19])[F:20]\"}",
"molecule": {
"id": "ucmn6l1ysjl3pykspel4u9pn",
"inchikey": "YGGZURGEVOCTPR-UHFFFAOYSA-N",
"smiles": "Cn1c(C(F)(F)F)cnc(-c2ccc(Cl)cc2Cl)c1=O"
},
"children": [
{
"id": "cmisc0ahr027l7qddh9uohzok",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0ahr027j7qdd3uz0jkpm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0ahr027m7qddyptvywdb",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "n58djyz08bpk0khtabizkjne",
"parentId": "cmisc0ahr027j7qdd3uz0jkpm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06015774;;463456\",\"rsmi\":\"O=[C:4]([C:5]([F:6])([F:7])[F:8])[CH:9](Br)Br.[O:1]=[C:2]([NH2:3])[CH:11]([NH2:10])[c:12]1[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]1>Cl.O.O=C(O)O.[Na+].[Na+]>[O:1]=[c:2]1[nH:3][c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][n:10][c:11]1-[c:12]1[c:13]([Cl:14])[cH:15][c:16]([Cl:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "n58djyz08bpk0khtabizkjne",
"inchikey": "RZUUZTJZHZIEFJ-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(C(F)(F)F)cnc1-c1ccc(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc0ahr027n7qddftp86v2y",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "a31qbaofmmjks7wi73kejkr3",
"parentId": "cmisc0ahr027m7qddyptvywdb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a31qbaofmmjks7wi73kejkr3",
"inchikey": "QBNYVGOKHZBVMH-UHFFFAOYSA-N",
"smiles": "NC(=O)C(N)c1ccc(Cl)cc1Cl"
},
"children": []
},
{
"id": "cmisc0ahr027o7qdd5mdllt15",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "o5ahud5lej8vuo7lcav7i1pf",
"parentId": "cmisc0ahr027m7qddyptvywdb",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "HEPPAPZASXFWTB-UHFFFAOYSA-N",
"smiles": "O=C(C(Br)Br)C(F)(F)F"
},
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}
]
}
]
},
{
"id": "cmisc0ahr027k7qddnjly9q05",
"routeId": "cmisc0ahp027e7qddh7q9kq2d",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc0ahq027i7qdd7i3m8lpu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
}