Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(O)c3ncccn3)ccc12
InChiKey
DGJAPPBDZCNTGD-UHFFFAOYSA-N
Route Content Hash
c5192d67b7709ffc78de383f3214843504374745be573ec6b7252733b3c9ab50
Route Signature
6f882ada0fec476172aa618e7acc9cf11b45edc143ba049a343c6d635b90adda
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ah02ea19ddcwvbdhco",
"signature": "6f882ada0fec476172aa618e7acc9cf11b45edc143ba049a343c6d635b90adda",
"contentHash": "c5192d67b7709ffc78de383f3214843504374745be573ec6b7252733b3c9ab50",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00ah02e919dd4zaxwwo7",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02034",
"moleculeId": "u5u600ssf8osale7cjeof16t",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u5u600ssf8osale7cjeof16t",
"inchikey": "DGJAPPBDZCNTGD-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(O)c3ncccn3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ai02eb19ddg7a9ax0n",
"routeId": "cmisc00ah02ea19ddcwvbdhco",
"moleculeId": "u5u600ssf8osale7cjeof16t",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038460A1;0503;1648389\",\"rsmi\":\"[C:21]([CH3:22])(=[O:23])[c:24]1[n:25][cH:26][cH:27][cH:28][n:29]1.[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]2)[c:16]2[cH:17][c:18]([C:19]#[CH:20])[cH:30][cH:31][c:32]12>C1CCOC1.CC(C)NC(C)C.[Li+]>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]2)[c:16]2[cH:17][c:18]([C:19]#[C:20][C:21]([CH3:22])([OH:23])[c:24]3[n:25][cH:26][cH:27][cH:28][n:29]3)[cH:30][cH:31][c:32]12\"}",
"molecule": {
"id": "u5u600ssf8osale7cjeof16t",
"inchikey": "DGJAPPBDZCNTGD-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(O)c3ncccn3)ccc12"
},
"children": [
{
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"moleculeId": "xh3yyeflnjjyjfz35znmjaqn",
"parentId": "cmisc00ai02eb19ddg7a9ax0n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038460A1;0502;1648388\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9](-[c:10]1[n:11][c:12]([NH2:13])[n:14][cH:15][cH:16]1)[n:17][c:18]2[C:19](=[O:20])[N:21]([CH3:22])[CH3:23]>CO.ClCCl.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9](-[c:10]1[n:11][c:12]([NH2:13])[n:14][cH:15][cH:16]1)[n:17][c:18]2[C:19](=[O:20])[N:21]([CH3:22])[CH3:23]\"}",
"molecule": {
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"inchikey": "WRBVRZZAEUYBCX-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc2c(C(=O)N(C)C)nn(-c3ccnc(N)n3)c2c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038460A1;0500;1648387\",\"rsmi\":\"Br[c:18]1[cH:17][c:16]2[n:8](-[c:9]3[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]3)[n:7][c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[c:27]2[cH:26][cH:25]1.[CH:19]#[C:20][Si:21]([CH3:22])([CH3:23])[CH3:24]>C1CCNCC1.[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]2)[c:16]2[cH:17][c:18]([C:19]#[C:20][Si:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26][c:27]12\"}",
"molecule": {
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"inchikey": "QDTXNKKQIMAVAQ-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(C#C[Si](C)(C)C)ccc12"
},
"children": [
{
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"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc00ai02ee19dd5r9jrbpa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038460A1;0415;1648362\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]1.[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12>CN(C)C=O.[HH].[Na+]>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[n:10][c:11]([NH2:12])[n:13][cH:14][cH:15]2)[c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12\"}",
"molecule": {
"id": "qwkkj6ua49mv7928o1bnu4dm",
"inchikey": "FBZOJNVZEFKYBG-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1nn(-c2ccnc(N)n2)c2cc(Br)ccc12"
},
"children": [
{
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"parentId": "cmisc00ai02eg19ddh3ssassy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038460A1;0413;1648361\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][cH:14][c:15]12.[CH3:1][NH:2][CH3:3]>C1CCOC1.CCN=C=NCCCN(C)C.CN(C)C=O.Cl>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[n:7][nH:8][c:9]2[cH:10][c:11]([Br:12])[cH:13][cH:14][c:15]12\"}",
"molecule": {
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"inchikey": "JTUXXICJICXQRC-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1n[nH]c2cc(Br)ccc12"
},
"children": [
{
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"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc00ai02eh19dd3xcx6936",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
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"moleculeId": "mpbdgdbhqej82n49ajuk9hvb",
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"reactionHash": null,
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"molecule": {
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"inchikey": "QDQJIDDXPACPKY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1n[nH]c2cc(Br)ccc12"
},
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}
]
},
{
"id": "cmisc00aj02ei19ddgn0qvtaf",
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"moleculeId": "clbk250eo228gx5l78fmd0vc",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "clbk250eo228gx5l78fmd0vc",
"inchikey": "DBGFGNCFYUNXLD-UHFFFAOYSA-N",
"smiles": "N=c1nc(Cl)cc[nH]1"
},
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}
]
}
]
}
]
},
{
"id": "cmisc00ai02ed19ddv7b9hdpu",
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"molecule": {
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"smiles": "CC(=O)c1ncccn1"
},
"children": []
}
]
}
}