Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O
InChiKey
GNRBAKQWAJQCKY-UHFFFAOYSA-N
Route Content Hash
9680b542aba0b2a952504bc0c7540c95988ac4b85308b9304655a6db94dfa8e6
Route Signature
7d5ac54526e2134d5ddcbf3de10d420f0484aea0e2f9075a7b9956bedf237fb9
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0au303ka7qddu2yzar2h",
"signature": "7d5ac54526e2134d5ddcbf3de10d420f0484aea0e2f9075a7b9956bedf237fb9",
"contentHash": "9680b542aba0b2a952504bc0c7540c95988ac4b85308b9304655a6db94dfa8e6",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au303k97qddjjoeswym",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01543",
"moleculeId": "uiqa4vv5bhqyuyxwu41nd0qh",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "uiqa4vv5bhqyuyxwu41nd0qh",
"inchikey": "GNRBAKQWAJQCKY-UHFFFAOYSA-N",
"smiles": "CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0au403kb7qddjbscwbqq",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "uiqa4vv5bhqyuyxwu41nd0qh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0807;588853\",\"rsmi\":\"C[O:29][C:27]([C:2]([CH3:1])([CH3:3])[S:4][c:5]1[n:6][c:7]([CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[cH:25][s:26]1)=[O:28]>C1CCOC1.CO.[Na+].O>[CH3:1][C:2]([CH3:3])([S:4][c:5]1[n:6][c:7]([CH2:8][CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([C:15]#[C:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[cH:25][s:26]1)[C:27](=[O:28])[OH:29]\"}",
"molecule": {
"id": "uiqa4vv5bhqyuyxwu41nd0qh",
"inchikey": "GNRBAKQWAJQCKY-UHFFFAOYSA-N",
"smiles": "CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O"
},
"children": [
{
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"moleculeId": "lz15v6kj4rykslmdzwaothe6",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0804;588852\",\"rsmi\":\"I[c:18]1[cH:17][cH:16][c:15]([O:14][CH2:13][CH2:12][c:11]2[n:10][c:9]([S:8][C:5]([C:3]([O:2][CH3:1])=[O:4])([CH3:6])[CH3:7])[s:30][cH:29]2)[cH:28][cH:27]1.[CH:19]#[C:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[S:8][c:9]1[n:10][c:11]([CH2:12][CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([C:19]#[C:20][c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[cH:27][cH:28]2)[cH:29][s:30]1\"}",
"molecule": {
"id": "lz15v6kj4rykslmdzwaothe6",
"inchikey": "VEHIYTICNXHDIF-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1"
},
"children": [
{
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"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisc0au403kc7qddxhuquogw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wcz98lq2yc09vmcmu7c02nvb",
"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc0au403ke7qddqa77hxgu",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "yp4ifkzwgoa5du4pvaaw3rov",
"parentId": "cmisc0au403kc7qddxhuquogw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0801;588851\",\"rsmi\":\"C[C:1](C)(C)[O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[S:8][c:9]1[n:10][c:11]([CH2:12][CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[cH:22][s:23]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[S:8][c:9]1[n:10][c:11]([CH2:12][CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[cH:22][s:23]1\"}",
"molecule": {
"id": "yp4ifkzwgoa5du4pvaaw3rov",
"inchikey": "YWEYISIJDARGHG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)Sc1nc(CCOc2ccc(I)cc2)cs1"
},
"children": [
{
"id": "cmisc0au403kf7qddqobara3m",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "cc3i80kfjoq7hwwhq5diwce4",
"parentId": "cmisc0au403ke7qddqa77hxgu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0798;588850\",\"rsmi\":\"O[c:18]1[cH:19][cH:20][c:21]([I:22])[cH:23][cH:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[S:11][c:12]1[n:13][c:14]([CH2:15][CH2:16][OH:17])[cH:25][s:26]1>C1CCOC1.CCOC(=O)[N+](=[N-])C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[S:11][c:12]1[n:13][c:14]([CH2:15][CH2:16][O:17][c:18]2[cH:19][cH:20][c:21]([I:22])[cH:23][cH:24]2)[cH:25][s:26]1\"}",
"molecule": {
"id": "cc3i80kfjoq7hwwhq5diwce4",
"inchikey": "SXNJMWUKNWBWPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(I)cc2)cs1"
},
"children": [
{
"id": "cmisc0au403kg7qdduc0anna2",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "yoo3d58wzug4g6zdvy6titwd",
"parentId": "cmisc0au403kf7qddqobara3m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0171;588803\",\"rsmi\":\"O=[C:16]([CH2:15][c:14]1[n:13][c:12]([S:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[s:19][cH:18]1)[OH:17]>CO.N.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[S:11][c:12]1[n:13][c:14]([CH2:15][CH2:16][OH:17])[cH:18][s:19]1\"}",
"molecule": {
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"inchikey": "PXOBXUNTRLYHJL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCO)cs1"
},
"children": [
{
"id": "cmisc0au503ki7qddz14v471w",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "xq7x9n2kl5j7no7w7jdnvrg0",
"parentId": "cmisc0au403kg7qdduc0anna2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080167307A1;0168;588802\",\"rsmi\":\"CC[O:18][C:16]([CH2:15][c:14]1[n:13][c:12]([S:11][C:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:9])[CH3:10])[s:20][cH:19]1)=[O:17]>CO.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]([CH3:9])([CH3:10])[S:11][c:12]1[n:13][c:14]([CH2:15][C:16](=[O:17])[OH:18])[cH:19][s:20]1\"}",
"molecule": {
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"inchikey": "KADFMYAQACHHIP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CC(=O)O)cs1"
},
"children": [
{
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"moleculeId": "wyb0xfzvahgdixulgrilza59",
"parentId": "cmisc0au503ki7qddz14v471w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CDOHRONIXUPCKR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1"
},
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}
]
}
]
},
{
"id": "cmisc0au503kh7qdd6ucjekac",
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"molecule": {
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"smiles": "Oc1ccc(I)cc1"
},
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}
]
}
]
}
]
}
]
}
}