Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCO1
InChiKey
UXTOKVJVDGSHED-UHFFFAOYSA-N
Route Content Hash
5c3770036ce080ef0fae29e425d59e90f575cc0511c4df0e323797a94a8b8527
Route Signature
51287d493735cff1286a2f32eca6a88309927e51f96fba6dfac4ed3edecd9796
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ain02ax7qdd1ski7sza",
"signature": "51287d493735cff1286a2f32eca6a88309927e51f96fba6dfac4ed3edecd9796",
"contentHash": "5c3770036ce080ef0fae29e425d59e90f575cc0511c4df0e323797a94a8b8527",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ain02aw7qddsduaa51t",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02196",
"moleculeId": "hz40nf15u96l0u9qqgut9gun",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hz40nf15u96l0u9qqgut9gun",
"inchikey": "UXTOKVJVDGSHED-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aio02ay7qddjwi27f18",
"routeId": "cmisc0ain02ax7qdd1ski7sza",
"moleculeId": "hz40nf15u96l0u9qqgut9gun",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07425634B2;0437;856429\",\"rsmi\":\"O=C(O[OH:14])c1cccc(Cl)c1.[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH2:12][S:13][c:15]3[n:16][c:17]4[c:18]([cH:19][cH:20][cH:21][cH:22]4)[nH:23]3)[n:24][cH:25][cH:26]2)[O:27][CH2:28][CH2:29][O:30]1>CCOC(C)=O.CO.Cc1ccccc1.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH2:12][S:13](=[O:14])[c:15]3[n:16][c:17]4[c:18]([cH:19][cH:20][cH:21][cH:22]4)[nH:23]3)[n:24][cH:25][cH:26]2)[O:27][CH2:28][CH2:29][O:30]1\"}",
"molecule": {
"id": "hz40nf15u96l0u9qqgut9gun",
"inchikey": "UXTOKVJVDGSHED-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2ccnc(CS(=O)c3nc4ccccc4[nH]3)c2C)OCCO1"
},
"children": [
{
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"moleculeId": "ba26u7p8f4lal63f6ysegv8c",
"parentId": "cmisc0aio02ay7qddjwi27f18",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07425634B2;0434;856428\",\"rsmi\":\"O[CH2:12][c:11]1[c:9]([CH3:10])[c:8]([O:7][CH2:6][CH2:5][C:4]2([CH2:3][CH2:2][CH3:1])[O:26][CH2:27][CH2:28][O:29]2)[cH:25][cH:24][n:23]1.[SH:13][c:14]1[n:15][c:16]2[c:17]([cH:18][cH:19][cH:20][cH:21]2)[nH:22]1>C1CCOC1.CCN(CC)CC.CS(=O)(=O)Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH2:12][S:13][c:14]3[n:15][c:16]4[c:17]([cH:18][cH:19][cH:20][cH:21]4)[nH:22]3)[n:23][cH:24][cH:25]2)[O:26][CH2:27][CH2:28][O:29]1\"}",
"molecule": {
"id": "ba26u7p8f4lal63f6ysegv8c",
"inchikey": "LBXKIEICBRHREF-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2ccnc(CSc3nc4ccccc4[nH]3)c2C)OCCO1"
},
"children": [
{
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"moleculeId": "t2eybycatz14fwxlyfwhwt3f",
"parentId": "cmisc0aio02az7qddmgk3g0jh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07425634B2;0431;856427\",\"rsmi\":\"CC(=O)[O:13][CH2:12][c:11]1[c:9]([CH3:10])[c:8]([O:7][CH2:6][CH2:5][C:4]2([CH2:3][CH2:2][CH3:1])[O:17][CH2:18][CH2:19][O:20]2)[cH:16][cH:15][n:14]1>CO.[Na+].O>[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH2:12][OH:13])[n:14][cH:15][cH:16]2)[O:17][CH2:18][CH2:19][O:20]1\"}",
"molecule": {
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"inchikey": "JILNQDZZVIKFFT-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2ccnc(CO)c2C)OCCO1"
},
"children": [
{
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"routeId": "cmisc0ain02ax7qdd1ski7sza",
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"parentId": "cmisc0aio02b17qddyh9qw984",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07425634B2;0428;856426\",\"rsmi\":\"CC(=O)[O:13][C:14]([CH3:15])=[O:16].[O-][n+:17]1[c:11]([CH3:12])[c:9]([CH3:10])[c:8]([O:7][CH2:6][CH2:5][C:4]2([CH2:3][CH2:2][CH3:1])[O:20][CH2:21][CH2:22][O:23]2)[cH:19][cH:18]1>>[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH2:12][O:13][C:14]([CH3:15])=[O:16])[n:17][cH:18][cH:19]2)[O:20][CH2:21][CH2:22][O:23]1\"}",
"molecule": {
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"inchikey": "QGGWTGHRPZQBIY-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2ccnc(COC(C)=O)c2C)OCCO1"
},
"children": [
{
"id": "cmisc0aip02b47qddy6vqeoov",
"routeId": "cmisc0ain02ax7qdd1ski7sza",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0aip02b37qdd4rdpsi85",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0aip02b57qddg8xj4rci",
"routeId": "cmisc0ain02ax7qdd1ski7sza",
"moleculeId": "zem2j32vc60w7it1unbin0c2",
"parentId": "cmisc0aip02b37qdd4rdpsi85",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07425634B2;0425;856425\",\"rsmi\":\"Cl[c:8]1[c:9]([CH3:10])[c:11]([CH3:12])[n+:13]([O-:14])[cH:15][cH:16]1.[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][OH:7])[O:17][CH2:18][CH2:19][O:20]1>CS(C)=O.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][C:4]1([CH2:5][CH2:6][O:7][c:8]2[c:9]([CH3:10])[c:11]([CH3:12])[n+:13]([O-:14])[cH:15][cH:16]2)[O:17][CH2:18][CH2:19][O:20]1\"}",
"molecule": {
"id": "zem2j32vc60w7it1unbin0c2",
"inchikey": "ALSKJOSNFIPVDI-UHFFFAOYSA-N",
"smiles": "CCCC1(CCOc2cc[n+]([O-])c(C)c2C)OCCO1"
},
"children": [
{
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"parentId": "cmisc0aip02b57qddg8xj4rci",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "flyq2ch2rl1lm08vqz4mqbkh",
"inchikey": "YNFBVALHBNOMPQ-UHFFFAOYSA-N",
"smiles": "CCCC1(CCO)OCCO1"
},
"children": []
},
{
"id": "cmisc0aip02b77qdd41jem741",
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"metadata": null,
"molecule": {
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"inchikey": "MCUYHRNUDDANSO-UHFFFAOYSA-N",
"smiles": "Cc1c(Cl)cc[n+]([O-])c1C"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aip02b27qddytyjd20g",
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"molecule": {
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"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"children": []
}
]
},
{
"id": "cmisc0aio02b07qddyvov86b6",
"routeId": "cmisc0ain02ax7qdd1ski7sza",
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"molecule": {
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"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
}
}