Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCc1cc(-c2nc(-c3ccc(C(=O)N(C)CC(=O)OC)c(F)c3)no2)ccc1-c1ccccc1C
InChiKey
GPNGGUORYQVYPO-UHFFFAOYSA-N
Route Signature
daca4a742c8653b4f092acecf44c68ced745d0d771268958bc83cadf230e4ce3
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aiy02cf7qddjt4ewcga",
"signature": "daca4a742c8653b4f092acecf44c68ced745d0d771268958bc83cadf230e4ce3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aiy02ce7qdduyjuc3nm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01483",
"moleculeId": "bprw0mdtbot5zraumz7gv10j",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bprw0mdtbot5zraumz7gv10j",
"inchikey": "GPNGGUORYQVYPO-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(C(=O)N(C)CC(=O)OC)c(F)c3)no2)ccc1-c1ccccc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aiz02cg7qddw2ewm66h",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "bprw0mdtbot5zraumz7gv10j",
"parentId": null,
"reactionStepId": "gsgf2ghh58wdg0jj81l9ltag",
"isLeaf": false,
"molecule": {
"id": "bprw0mdtbot5zraumz7gv10j",
"inchikey": "GPNGGUORYQVYPO-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(C(=O)N(C)CC(=O)OC)c(F)c3)no2)ccc1-c1ccccc1C"
},
"reactionStep": {
"id": "gsgf2ghh58wdg0jj81l9ltag",
"reactionHash": "f26499d6b3e4acf91e79d27985a126798818880cab2ce4f7bd4b4f3d7c46bb6a",
"template": null,
"metadata": "{\"ID\":\"US08202865B2;1050;1202675\",\"rsmi\":\"Cl[C:24]([c:23]1[c:21]([F:22])[cH:20][c:19](-[c:18]2[n:17][c:16](-[c:15]3[cH:14][cH:13][c:5](-[c:6]4[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]4)[c:4]([CH2:3][O:2][CH3:1])[cH:37]3)[o:36][n:35]2)[cH:34][cH:33]1)=[O:25].[NH:26]([CH3:27])[CH2:28][C:29](=[O:30])[O:31][CH3:32]>C1CCOC1.CN(C)C=O.CN1CCOCC1.Cl.N=C=O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([C:24](=[O:25])[N:26]([CH3:27])[CH2:28][C:29](=[O:30])[O:31][CH3:32])[cH:33][cH:34]3)[n:35][o:36]2)[cH:37]1\"}"
},
"children": [
{
"id": "cmisc0aiz02ch7qdd9ptm6tqy",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "uotml9tiuliwgljqm84vvs5u",
"parentId": "cmisc0aiz02cg7qddw2ewm66h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uotml9tiuliwgljqm84vvs5u",
"inchikey": "VXGABWCSZZWXPC-UHFFFAOYSA-N",
"smiles": "CNCC(=O)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aiz02ci7qdddkdzcwz9",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "a8t9u02t7lk2qtpioe0xden2",
"parentId": "cmisc0aiz02cg7qddw2ewm66h",
"reactionStepId": "og46jp1gi48xjijz10rhtsb2",
"isLeaf": false,
"molecule": {
"id": "a8t9u02t7lk2qtpioe0xden2",
"inchikey": "UAVWYOLECABNHC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(C(=O)Cl)c(F)c3)no2)ccc1-c1ccccc1C"
},
"reactionStep": {
"id": "og46jp1gi48xjijz10rhtsb2",
"reactionHash": "932c470c9976df19a91a7c35b1944e4dccffae4b6a89488708c23ff041c0cfc2",
"template": null,
"metadata": "{\"ID\":\"US08202865B2;1050;1202674\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:26].O[C:24]([c:23]1[c:21]([F:22])[cH:20][c:19](-[c:18]2[n:17][c:16](-[c:15]3[cH:14][cH:13][c:5](-[c:6]4[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]4)[c:4]([CH2:3][O:2][CH3:1])[cH:31]3)[o:30][n:29]2)[cH:28][cH:27]1)=[O:25]>CN(C)C=O.ClCCl>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([C:24](=[O:25])[Cl:26])[cH:27][cH:28]3)[n:29][o:30]2)[cH:31]1\"}"
},
"children": [
{
"id": "cmisc0aiz02cj7qdd2glr4f5j",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "exprc8kw0v7pa1to4jhjjyni",
"parentId": "cmisc0aiz02ci7qdddkdzcwz9",
"reactionStepId": "g1vyy4caiee0mc2v95ftdkr9",
"isLeaf": false,
"molecule": {
"id": "exprc8kw0v7pa1to4jhjjyni",
"inchikey": "LRLCCCHYVMATKG-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1-c1ccccc1C"
},
"reactionStep": {
"id": "g1vyy4caiee0mc2v95ftdkr9",
"reactionHash": "8ffd05afdd25df8ee43a13a82acaf5baf5c0f1e7db6b44ebfcd4caac28656c0f",
"template": null,
"metadata": "{\"ID\":\"US08202865B2;0833;1202629\",\"rsmi\":\"C[O:26][C:24]([c:23]1[c:21]([F:22])[cH:20][c:19](-[c:18]2[n:17][c:16](-[c:15]3[cH:14][cH:13][c:5](-[c:6]4[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]4)[c:4]([CH2:3][O:2][CH3:1])[cH:31]3)[o:30][n:29]2)[cH:28][cH:27]1)=[O:25]>C1CCOC1.CO.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[n:29][o:30]2)[cH:31]1\"}"
},
"children": [
{
"id": "cmisc0aj002cl7qddtl41uzcg",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "hyppay2cwvzv2qr5d908kia7",
"parentId": "cmisc0aiz02cj7qdd2glr4f5j",
"reactionStepId": "u43ohh4qtnkfs3cy1kjbf3dm",
"isLeaf": false,
"molecule": {
"id": "hyppay2cwvzv2qr5d908kia7",
"inchikey": "CRMPECJPROVYFC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(C(=O)OC)c(F)c3)no2)ccc1-c1ccccc1C"
},
"reactionStep": {
"id": "u43ohh4qtnkfs3cy1kjbf3dm",
"reactionHash": "4faeab0d6789b60f407016610004367ba3b5ae41f7213483d19dcb0fbef38319",
"template": null,
"metadata": "{\"ID\":\"US08202865B2;0832;1202628\",\"rsmi\":\"O=[C:16](O)[c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:32]1.[NH2:17][C:18]([c:19]1[cH:20][c:21]([F:22])[c:23]([C:24](=[O:25])[O:26][CH3:27])[cH:28][cH:29]1)=[N:30][OH:31]>CN(C)C=O.Cc1ccccc1.O=C(Cl)C(=O)Cl>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([C:24](=[O:25])[O:26][CH3:27])[cH:28][cH:29]3)[n:30][o:31]2)[cH:32]1\"}"
},
"children": [
{
"id": "cmisc0aj002cm7qdd65t6xszq",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "grhuv9nb28lo3tuqmwe4iqf9",
"parentId": "cmisc0aj002cl7qddtl41uzcg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "grhuv9nb28lo3tuqmwe4iqf9",
"inchikey": "PIIOSGISGPCYTI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C(N)=NO)cc1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aj002cn7qddgmkuk5lt",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "cx9ag2mr1m7o30jssqdw8dj4",
"parentId": "cmisc0aj002cl7qddtl41uzcg",
"reactionStepId": "ixx6gabh68qj991ezhxutlca",
"isLeaf": false,
"molecule": {
"id": "cx9ag2mr1m7o30jssqdw8dj4",
"inchikey": "YMNGMGLZWKUGGJ-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)O)ccc1-c1ccccc1C"
},
"reactionStep": {
"id": "ixx6gabh68qj991ezhxutlca",
"reactionHash": "ca800d061d1e9c1a485d9b9252cc708123ff640a7579f32c9df448f7636478ee",
"template": null,
"metadata": "{\"ID\":\"US20100240658A1;0518;944249\",\"rsmi\":\"C[O:18][C:16]([c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:19]1)=[O:17]>CCO.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19]1\"}"
},
"children": [
{
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"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "jdpwo5qjf569jrfsej32re0w",
"parentId": "cmisc0aj002cn7qddgmkuk5lt",
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"isLeaf": true,
"molecule": {
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"inchikey": "BMYCXIKWTMREBD-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)OC)ccc1-c1ccccc1C"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aiz02ck7qddifve7rbz",
"routeId": "cmisc0aiy02cf7qddjt4ewcga",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
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"isLeaf": true,
"molecule": {
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"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}