Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1
InChiKey
WCHAXXSYDDEDIK-UHFFFAOYSA-N
Route Signature
11f2412ef20398e2a9cb21b8f297399f64f0ee580c5275dd2c1796765df33393
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc086e02ej5iddags93mop",
"signature": "11f2412ef20398e2a9cb21b8f297399f64f0ee580c5275dd2c1796765df33393",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086e02ei5iddctrlu0hx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03720",
"moleculeId": "rfzsedyn42d4x0xt94963edr",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rfzsedyn42d4x0xt94963edr",
"inchikey": "WCHAXXSYDDEDIK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086e02ek5idddy2z4eoe",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "rfzsedyn42d4x0xt94963edr",
"parentId": null,
"reactionStepId": "qj30prn2y2halbarskwotxyz",
"isLeaf": false,
"molecule": {
"id": "rfzsedyn42d4x0xt94963edr",
"inchikey": "WCHAXXSYDDEDIK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(OCCC3CCCCN3C)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"reactionStep": {
"id": "qj30prn2y2halbarskwotxyz",
"reactionHash": "d5f8c226c8da35290e95405517a45bafbc879cbc54a73b8b70fde8a8c855e4ba",
"template": null,
"metadata": "{\"ID\":\"US06147088;;491574\",\"rsmi\":\"Cl[CH2:11][CH2:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17][N:18]1[CH3:19].[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([OH:10])[c:20]3[cH:21][c:22]([N+:23](=[O:24])[O-:25])[c:26]([Cl:27])[cH:28][c:29]3[nH:30][c:31]2=[O:32])[cH:33]1>CN(C)C=O.Cl.O=C(O)O.I.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([O:10][CH2:11][CH2:12][CH:13]3[CH2:14][CH2:15][CH2:16][CH2:17][N:18]3[CH3:19])[c:20]3[cH:21][c:22]([N+:23](=[O:24])[O-:25])[c:26]([Cl:27])[cH:28][c:29]3[nH:30][c:31]2=[O:32])[cH:33]1\"}"
},
"children": [
{
"id": "cmisc086e02el5idd8a6f625b",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "ykc0uslliv21ry31uab9cdsv",
"parentId": "cmisc086e02ek5idddy2z4eoe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ykc0uslliv21ry31uab9cdsv",
"inchikey": "UMYMWCKSANKFPI-UHFFFAOYSA-N",
"smiles": "CN1CCCCC1CCCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc086e02em5iddk59p2es4",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "tsvxy0whdu0v6yf5jb0n4q6e",
"parentId": "cmisc086e02ek5idddy2z4eoe",
"reactionStepId": "wwebfeyu1g7s5tf0ychv8mtm",
"isLeaf": false,
"molecule": {
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"inchikey": "BHXCYYJAKSKFGK-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(-c2c(O)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1"
},
"reactionStep": {
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"reactionHash": "fe254230e6ce48fa8c3f56e293fc90f87853384c4db5e60a619ad253e2aa1ec3",
"template": null,
"metadata": "{\"ID\":\"US06147088;;491573\",\"rsmi\":\"CO[C:9](=[O:10])[c:11]1[cH:12][c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[cH:19][c:20]1[NH:21][C:22]([CH2:8][c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:24]1)=[O:23]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7](-[c:8]2[c:9]([OH:10])[c:11]3[cH:12][c:13]([N+:14](=[O:15])[O-:16])[c:17]([Cl:18])[cH:19][c:20]3[nH:21][c:22]2=[O:23])[cH:24]1\"}"
},
"children": [
{
"id": "cmisc086e02en5iddhe580zx3",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "vjwje99eed2ux15kan02vfzy",
"parentId": "cmisc086e02em5iddk59p2es4",
"reactionStepId": "gtx66k73u08k1j0oqul3lgxu",
"isLeaf": false,
"molecule": {
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"inchikey": "SMMRLBSHMQQHFV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NC(=O)Cc1cc(C)cc(C)c1"
},
"reactionStep": {
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"reactionHash": "1cdb9ea024869e0e82e95b0d4766ae7d69c0643352d2a12cf719ce5c36ee5ed3",
"template": null,
"metadata": "{\"ID\":\"US06147088;;491572\",\"rsmi\":\"Cl[C:8](=[O:9])[CH2:10][c:11]1[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:19][c:20]([Cl:21])[c:22]([N+:23](=[O:24])[O-:25])[cH:26]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8](=[O:9])[CH2:10][c:11]2[cH:12][c:13]([CH3:14])[cH:15][c:16]([CH3:17])[cH:18]2)[cH:19][c:20]([Cl:21])[c:22]([N+:23](=[O:24])[O-:25])[cH:26]1\"}"
},
"children": [
{
"id": "cmisc086f02eo5iddyg34rzum",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "p1cq1rr69706jamug99g1ixe",
"parentId": "cmisc086e02en5iddhe580zx3",
"reactionStepId": "c3ex3n8r3cnkq4sunfni7z0i",
"isLeaf": false,
"molecule": {
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"inchikey": "SVKISRAJLSOKLR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1N"
},
"reactionStep": {
"id": "c3ex3n8r3cnkq4sunfni7z0i",
"reactionHash": "59026696e739a76eafa4f71fcc55b8e37fcc4dce26c492855a020a1f7f311929",
"template": null,
"metadata": "{\"ID\":\"US06147088;;491576\",\"rsmi\":\"CC(=O)[NH:7][c:6]1[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:15][c:11]([N+:12](=[O:13])[O-:14])[c:9]([Cl:10])[cH:8]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][c:9]([Cl:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15]1\"}"
},
"children": [
{
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"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "nqmcs22kqhb2smowv0pqwqhy",
"parentId": "cmisc086f02eo5iddyg34rzum",
"reactionStepId": "ef9nkbcigjvge5note4bhxvc",
"isLeaf": false,
"molecule": {
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"inchikey": "XIMSLPBLUXHJIS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(Cl)cc1NC(C)=O"
},
"reactionStep": {
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"reactionHash": "a52c3f98e703a10dbff4b35e25a50a8df63041a50e8c472e4d582cd6cc69e608",
"template": null,
"metadata": "{\"ID\":\"US06147088;;491575\",\"rsmi\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8]([CH3:9])=[O:10])[cH:11][c:12]([Cl:13])[cH:14][cH:18]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][C:8]([CH3:9])=[O:10])[cH:11][c:12]([Cl:13])[c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "DKFAYQCXBCDRFR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1NC(C)=O"
},
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"children": []
},
{
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"molecule": {
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"smiles": "O=[N+]([O-])O"
},
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}
]
}
]
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{
"id": "cmisc086f02ep5idd036q4pcs",
"routeId": "cmisc086e02ej5iddags93mop",
"moleculeId": "nrbc69f99pcwx0bctavax398",
"parentId": "cmisc086e02en5iddhe580zx3",
"reactionStepId": "hkicxegcgcwyeiy9jz4aa4sk",
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"molecule": {
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"inchikey": "TZKVHTHSNNHIGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(CC(=O)Cl)c1"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US06147088;;491577\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:11].O[C:9]([CH2:8][c:7]1[cH:6][c:4]([CH3:5])[cH:3][c:2]([CH3:1])[cH:12]1)=[O:10]>CN(C)C=O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([CH2:8][C:9](=[O:10])[Cl:11])[cH:12]1\"}"
},
"children": [
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},
{
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}
]
}
]
}
]
}
]
}
}