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 Signature
7d5ac54526e2134d5ddcbf3de10d420f0484aea0e2f9075a7b9956bedf237fb9
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0au303ka7qddu2yzar2h",
"signature": "7d5ac54526e2134d5ddcbf3de10d420f0484aea0e2f9075a7b9956bedf237fb9",
"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,
"reactionStepId": "nu7d8ksk26bexi5c27bbt54r",
"isLeaf": false,
"molecule": {
"id": "uiqa4vv5bhqyuyxwu41nd0qh",
"inchikey": "GNRBAKQWAJQCKY-UHFFFAOYSA-N",
"smiles": "CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O"
},
"reactionStep": {
"id": "nu7d8ksk26bexi5c27bbt54r",
"reactionHash": "0a1a425fab7cfdc9ba6ce8b31e552a9d1473deaed53d5f4539da54fca3948fa8",
"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]\"}"
},
"children": [
{
"id": "cmisc0au403kc7qddxhuquogw",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "lz15v6kj4rykslmdzwaothe6",
"parentId": "cmisc0au403kb7qddjbscwbqq",
"reactionStepId": "quo5cwv5fuhwbnx44yg5cwao",
"isLeaf": false,
"molecule": {
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"inchikey": "VEHIYTICNXHDIF-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1"
},
"reactionStep": {
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"reactionHash": "e441cf02e792461dba1b4c175e28dca19db1bba3435a6fe0c8bf414ab1922939",
"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\"}"
},
"children": [
{
"id": "cmisc0au403kd7qddpy4xmpqk",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "wcz98lq2yc09vmcmu7c02nvb",
"parentId": "cmisc0au403kc7qddxhuquogw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "UEXCJVNBTNXOEH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "yp4ifkzwgoa5du4pvaaw3rov",
"parentId": "cmisc0au403kc7qddxhuquogw",
"reactionStepId": "ttqyda13y02j7ly9pqfpkqj0",
"isLeaf": false,
"molecule": {
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"inchikey": "YWEYISIJDARGHG-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)Sc1nc(CCOc2ccc(I)cc2)cs1"
},
"reactionStep": {
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"reactionHash": "29a8b3ae218a490e3de425ff609db57ca00acd729c51959b1e547328d9f9ff0e",
"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\"}"
},
"children": [
{
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"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "cc3i80kfjoq7hwwhq5diwce4",
"parentId": "cmisc0au403ke7qddqa77hxgu",
"reactionStepId": "fmyet7ziolbu8k1ap8ynubln",
"isLeaf": false,
"molecule": {
"id": "cc3i80kfjoq7hwwhq5diwce4",
"inchikey": "SXNJMWUKNWBWPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ccc(I)cc2)cs1"
},
"reactionStep": {
"id": "fmyet7ziolbu8k1ap8ynubln",
"reactionHash": "b6690be7261e83ed88444107790a793fa9fd5a6a366404bfce0d8a28c6e57981",
"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\"}"
},
"children": [
{
"id": "cmisc0au403kg7qdduc0anna2",
"routeId": "cmisc0au303ka7qddu2yzar2h",
"moleculeId": "yoo3d58wzug4g6zdvy6titwd",
"parentId": "cmisc0au403kf7qddqobara3m",
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"isLeaf": false,
"molecule": {
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"inchikey": "PXOBXUNTRLYHJL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCO)cs1"
},
"reactionStep": {
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"reactionHash": "6d6475fa8d6fab1f64448a650966aa04815d61ba98b5f9da3c7ddce4629946b7",
"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\"}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "KADFMYAQACHHIP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C(C)(C)Sc1nc(CC(=O)O)cs1"
},
"reactionStep": {
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"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\"}"
},
"children": [
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"molecule": {
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"smiles": "CCOC(=O)Cc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1"
},
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}
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}
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{
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"smiles": "Oc1ccc(I)cc1"
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}
]
}
]
}
]
}
}