Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChiKey
FANWLZVCOJHNJV-PWSUYJOCSA-N
Route Signature
72eda363d79c10431e2ab7c787c4c7ad5e85d3c3cdadea0807c40e1c5c182877
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0834021s5idd6ptm579t",
"signature": "72eda363d79c10431e2ab7c787c4c7ad5e85d3c3cdadea0807c40e1c5c182877",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0833021r5idd6i65wi0w",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02010",
"moleculeId": "r9vlx53jo6rsydhcmsvw7ftb",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "r9vlx53jo6rsydhcmsvw7ftb",
"inchikey": "FANWLZVCOJHNJV-PWSUYJOCSA-N",
"smiles": "CCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0834021t5idd6b3aikxc",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "r9vlx53jo6rsydhcmsvw7ftb",
"parentId": null,
"reactionStepId": "pk2b2hzv2sr5l5ypp52r8txk",
"isLeaf": false,
"molecule": {
"id": "r9vlx53jo6rsydhcmsvw7ftb",
"inchikey": "FANWLZVCOJHNJV-PWSUYJOCSA-N",
"smiles": "CCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1"
},
"reactionStep": {
"id": "pk2b2hzv2sr5l5ypp52r8txk",
"reactionHash": "97bde16e96c41b40a9aa3a31f000db02c8a5cca85b73a7d16bb53c7cc95f59f1",
"template": null,
"metadata": "{\"ID\":\"US20120028979A1;0491;1172038\",\"rsmi\":\"CCOC(=O)[N:6]1[CH2:5][C@H:4]([O:3][CH2:2][CH3:1])[C@H:9]([NH:10][C:11](=[O:12])[c:13]2[cH:14][c:15]([Cl:16])[c:17]([CH3:18])[nH:19]2)[CH2:8][CH2:7]1>NN.O.O.OCCO.[K+].O>[CH3:1][CH2:2][O:3][C@H:4]1[CH2:5][NH:6][CH2:7][CH2:8][C@H:9]1[NH:10][C:11](=[O:12])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([CH3:18])[nH:19]1\"}"
},
"children": [
{
"id": "cmisc0834021u5idd29bgykd1",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "k3zcl9kq6mjhmh1ooz6f72k3",
"parentId": "cmisc0834021t5idd6b3aikxc",
"reactionStepId": "att8ei3vqrtbi6nn9zg69u7c",
"isLeaf": false,
"molecule": {
"id": "k3zcl9kq6mjhmh1ooz6f72k3",
"inchikey": "QRGGHJCPSYTZAF-OCCSQVGLSA-N",
"smiles": "CCOC(=O)N1CC[C@@H](NC(=O)c2cc(Cl)c(C)[nH]2)[C@@H](OCC)C1"
},
"reactionStep": {
"id": "att8ei3vqrtbi6nn9zg69u7c",
"reactionHash": "e58880e7f048e4f53c21d971e9b93d6a841acb3591e52c32346366e76bd87277",
"template": null,
"metadata": "{\"ID\":\"US20120028979A1;0487;1172037\",\"rsmi\":\"O[C:11](=[O:12])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([CH3:18])[nH:19]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C@@H:9]([NH2:10])[C@@H:20]([O:21][CH2:22][CH3:23])[CH2:24]1>CCN=C=NCCCN(C)C.CN1CCOCC1.Cl.ClCCl.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C@@H:9]([NH:10][C:11](=[O:12])[c:13]2[cH:14][c:15]([Cl:16])[c:17]([CH3:18])[nH:19]2)[C@@H:20]([O:21][CH2:22][CH3:23])[CH2:24]1\"}"
},
"children": [
{
"id": "cmisc0835021v5idd4hq736kg",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "ukcu25g1lqstn69lb3hk3ftg",
"parentId": "cmisc0834021u5idd29bgykd1",
"reactionStepId": "gkyszmd07kamiaufph6qqayn",
"isLeaf": false,
"molecule": {
"id": "ukcu25g1lqstn69lb3hk3ftg",
"inchikey": "QNOZFBCSHIRSJN-BDAKNGLRSA-N",
"smiles": "CCOC(=O)N1CC[C@@H](N)[C@@H](OCC)C1"
},
"reactionStep": {
"id": "gkyszmd07kamiaufph6qqayn",
"reactionHash": "bee5ac9dc6a7136fb3e8ebabe92903665c24383b48efbe1acff9a9a174713c95",
"template": null,
"metadata": "{\"ID\":\"US20120028979A1;0462;1172029\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:10][C@@H:9]1[CH2:8][CH2:7][N:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:15][C@@H:11]1[O:12][CH2:13][CH3:14]>CO.[H][H].[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C@@H:9]([NH2:10])[C@@H:11]([O:12][CH2:13][CH3:14])[CH2:15]1\"}"
},
"children": [
{
"id": "cmisc0835021x5iddsvswx975",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "tspp7fk4d9o5vjmm86z57yk0",
"parentId": "cmisc0835021v5idd4hq736kg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tspp7fk4d9o5vjmm86z57yk0",
"inchikey": "UWVHDXSKBMHKGC-CVEARBPZSA-N",
"smiles": "CCOC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](OCC)C1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0835021w5iddai7a264d",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "av2rzunx6soyjfbdvkldsqf6",
"parentId": "cmisc0834021u5idd29bgykd1",
"reactionStepId": "yer7q3gv637xw6777hmq2vo9",
"isLeaf": false,
"molecule": {
"id": "av2rzunx6soyjfbdvkldsqf6",
"inchikey": "TZHZASDBTUNMCI-UHFFFAOYSA-N",
"smiles": "Cc1[nH]c(C(=O)O)cc1Cl"
},
"reactionStep": {
"id": "yer7q3gv637xw6777hmq2vo9",
"reactionHash": "359f0d0b82e81f9136695519b176fb535f3867af9fc6ce27c45c5e0e7516541d",
"template": null,
"metadata": "{\"ID\":\"US20120028979A1;0473;1172032\",\"rsmi\":\"CC[O:9][C:7]([c:6]1[cH:5][c:3]([Cl:4])[c:2]([CH3:1])[nH:10]1)=[O:8]>CO.[Li+].O>[CH3:1][c:2]1[c:3]([Cl:4])[cH:5][c:6]([C:7](=[O:8])[OH:9])[nH:10]1\"}"
},
"children": [
{
"id": "cmisc0835021y5iddm8khovjx",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "b70axhmzch602z71drk32esh",
"parentId": "cmisc0835021w5iddai7a264d",
"reactionStepId": "xubyvn26bz3c67oer8pkrmjr",
"isLeaf": false,
"molecule": {
"id": "b70axhmzch602z71drk32esh",
"inchikey": "CXQFTXBTQJDYOH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(Cl)c(C)[nH]1"
},
"reactionStep": {
"id": "xubyvn26bz3c67oer8pkrmjr",
"reactionHash": "660587b94684e49fec16be8614bd45574f724eeb4703e268b11c85047f910e87",
"template": null,
"metadata": "{\"ID\":\"US20120028979A1;0474;1172033\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:10]([CH3:11])[nH:12]1>ClC(Cl)Cl.[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]([Cl:9])[c:10]([CH3:11])[nH:12]1\"}"
},
"children": [
{
"id": "cmisc0835021z5iddsinh8m7r",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "isuith9bjx9x2uds196arh0x",
"parentId": "cmisc0835021y5iddm8khovjx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "isuith9bjx9x2uds196arh0x",
"inchikey": "RIUNZXNCMZMRMP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(C)[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc083502205iddpch60zjd",
"routeId": "cmisc0834021s5idd6ptm579t",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc0835021y5iddm8khovjx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}