Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1
InChiKey
BEJKRDDWNPMACI-UHFFFAOYSA-N
Route Content Hash
a697c81ac11c49e08f80682441da4d1b2b150880002186d06381a5a46e8fd74b
Route Signature
ee1bc47ced84523837c6ae5b336502ca088ba017a545e51245492d431533a4c8
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b1q04ff7qddi4n3xz4p",
"signature": "ee1bc47ced84523837c6ae5b336502ca088ba017a545e51245492d431533a4c8",
"contentHash": "a697c81ac11c49e08f80682441da4d1b2b150880002186d06381a5a46e8fd74b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1q04fe7qddtxtelgm4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00626",
"moleculeId": "odf14duay6613ir7b3ikoa00",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "odf14duay6613ir7b3ikoa00",
"inchikey": "BEJKRDDWNPMACI-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1r04fg7qddx2nmejpk",
"routeId": "cmisc0b1q04ff7qddi4n3xz4p",
"moleculeId": "odf14duay6613ir7b3ikoa00",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254872A1;0317;515090\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10]([CH:11]=[CH2:12])[c:35]2[n:36]1.[NH:13]1[CH2:14][CH2:15][O:16][CH:17]([C:18](=[O:19])[N:20]([CH3:21])[CH2:22][c:23]2[n:24][c:25]3[c:26]([cH:27][cH:28]2)[S:29][CH2:30][C:31](=[O:32])[NH:33]3)[CH2:34]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH:17]([C:18](=[O:19])[N:20]([CH3:21])[CH2:22][c:23]4[n:24][c:25]5[c:26]([cH:27][cH:28]4)[S:29][CH2:30][C:31](=[O:32])[NH:33]5)[CH2:34]3)[c:35]2[n:36]1\"}",
"molecule": {
"id": "odf14duay6613ir7b3ikoa00",
"inchikey": "BEJKRDDWNPMACI-UHFFFAOYSA-N",
"smiles": "COc1ccc2nccc(CCN3CCOC(C(=O)N(C)Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1"
},
"children": [
{
"id": "cmisc0b1r04fh7qddg6d3t13f",
"routeId": "cmisc0b1q04ff7qddi4n3xz4p",
"moleculeId": "nv6lr6kiurzwavp1k1e99et8",
"parentId": "cmisc0b1r04fg7qddx2nmejpk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nv6lr6kiurzwavp1k1e99et8",
"inchikey": "DACDXLNXHJKSJG-UHFFFAOYSA-N",
"smiles": "C=Cc1ccnc2ccc(OC)nc12"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254872A1;0315;515089\",\"rsmi\":\"CC(C)(C)OC(=O)[N:19]1[CH2:18][CH:17]([C:15]([N:2]([CH3:1])[CH2:3][c:4]2[n:5][c:6]3[c:7]([cH:8][cH:9]2)[S:10][CH2:11][C:12](=[O:13])[NH:14]3)=[O:16])[O:22][CH2:21][CH2:20]1>CO.Cl>[CH3:1][N:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2)[C:15](=[O:16])[CH:17]1[CH2:18][NH:19][CH2:20][CH2:21][O:22]1\"}",
"molecule": {
"id": "r6vpv0seuf55yv6ohhh1c0mv",
"inchikey": "AXXFHQMEKPTDGB-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CNCCO1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254872A1;0313;515088\",\"rsmi\":\"O[C:15](=[O:16])[CH:17]1[CH2:18][N:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH2:28][O:29]1.[CH3:1][NH:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2>CCN=C=NCCCN(C)C.CN(C)C=O.ClCCl.On1nnc2ccccc21>[CH3:1][N:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2)[C:15](=[O:16])[CH:17]1[CH2:18][N:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[CH2:27][CH2:28][O:29]1\"}",
"molecule": {
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"inchikey": "REQQFSGHFORUFI-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccc2c(n1)NC(=O)CS2)C(=O)C1CN(C(=O)OC(C)(C)C)CCO1"
},
"children": [
{
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"moleculeId": "i3rez9oktyw3vyhg2sqrvwqg",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "LGWMTRPJZFEWCX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCOC(C(=O)O)C1"
},
"children": []
},
{
"id": "cmisc0b1r04fl7qddbgw6qztv",
"routeId": "cmisc0b1q04ff7qddi4n3xz4p",
"moleculeId": "g440fnwp5qoe785v2jku6oz5",
"parentId": "cmisc0b1r04fj7qddrnbip5qg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254872A1;0311;515087\",\"rsmi\":\"O=[CH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2.[CH3:1][NH2:2]>CO.ClCCl.B.[Na+]>[CH3:1][NH:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9]1)[S:10][CH2:11][C:12](=[O:13])[NH:14]2\"}",
"molecule": {
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"inchikey": "RXYLWTCGXMDZTF-UHFFFAOYSA-N",
"smiles": "CNCc1ccc2c(n1)NC(=O)CS2"
},
"children": [
{
"id": "cmisc0b1r04fm7qddoxahic5v",
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"moleculeId": "iw8ufzc5gejsbk91qcweo557",
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"molecule": {
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"smiles": "CN"
},
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},
{
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"routeId": "cmisc0b1q04ff7qddi4n3xz4p",
"moleculeId": "cdy1pco1w0c6h0apsac9mmu3",
"parentId": "cmisc0b1r04fl7qddbgw6qztv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254872A1;0187;515038\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2>C1CCOC1.ClCCl.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[n:4][c:5]2[c:6]([cH:7][cH:8]1)[S:9][CH2:10][C:11](=[O:12])[NH:13]2\"}",
"molecule": {
"id": "cdy1pco1w0c6h0apsac9mmu3",
"inchikey": "VEPGNAIYGRUSIA-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(n1)NC(=O)CS2"
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"children": [
{
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"metadata": "{\"ID\":\"US20070254872A1;0186;515037\",\"rsmi\":\"O=[C:9]([c:8]1[n:7][c:6]2[c:5]([cH:12][cH:11]1)[S:4][CH2:3][C:2](=[O:1])[NH:13]2)[OH:10]>C1CCOC1.CC(C)COC(=O)Cl.CCN(CC)CC>[O:1]=[C:2]1[CH2:3][S:4][c:5]2[c:6]([n:7][c:8]([CH2:9][OH:10])[cH:11][cH:12]2)[NH:13]1\"}",
"molecule": {
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"smiles": "O=C1CSc2ccc(CO)nc2N1"
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"children": [
{
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"metadata": "{\"ID\":\"US20070254872A1;0185;515036\",\"rsmi\":\"C[O:11][C:9]([c:8]1[n:7][c:6]2[c:5]([cH:13][cH:12]1)[S:4][CH2:3][C:2](=[O:1])[NH:14]2)=[O:10]>C1COCCO1.O.[Na+].O>[O:1]=[C:2]1[CH2:3][S:4][c:5]2[c:6]([n:7][c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]2)[NH:14]1\"}",
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"molecule": {
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}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}