Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1
InChiKey
QXPMIBJMJGRBJM-UHFFFAOYSA-N
Route Content Hash
19f8ebe57fe6a3633862c28745f2a94e516e3153dfda6928573cdbed4a665090
Route Signature
a082add0500248929314987cbe4fd7ef0d1360d6fa30d022aba9fcdda84bf17b
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwx200wwzfddwhnr73s9",
"signature": "a082add0500248929314987cbe4fd7ef0d1360d6fa30d022aba9fcdda84bf17b",
"contentHash": "19f8ebe57fe6a3633862c28745f2a94e516e3153dfda6928573cdbed4a665090",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwx200wvzfddj84eke8q",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00388",
"moleculeId": "cau4mmlv5b6edk2ibpa3282a",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cau4mmlv5b6edk2ibpa3282a",
"inchikey": "QXPMIBJMJGRBJM-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwx300wxzfddav42llcm",
"routeId": "cmisbzwx200wwzfddwhnr73s9",
"moleculeId": "cau4mmlv5b6edk2ibpa3282a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0447;1807083\",\"rsmi\":\"Cl[c:16]1[n:17][cH:18][c:19]([F:20])[c:21]([NH:22][c:23]2[cH:24][cH:25][cH:26][c:27]([N:28]([CH3:29])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37]2)[n:38]1.[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:39][cH:40]1>C1COCCO1.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH:15][c:16]2[n:17][cH:18][c:19]([F:20])[c:21]([NH:22][c:23]3[cH:24][cH:25][cH:26][c:27]([N:28]([CH3:29])[C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37]3)[n:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "cau4mmlv5b6edk2ibpa3282a",
"inchikey": "QXPMIBJMJGRBJM-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N(C)C(=O)OC(C)(C)C)c3)n2)cc1"
},
"children": [
{
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"routeId": "cmisbzwx200wwzfddwhnr73s9",
"moleculeId": "addm5wj1hue8fjv3mcxxd63b",
"parentId": "cmisbzwx300wxzfddav42llcm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0446;1807082\",\"rsmi\":\"Cl[c:14]1[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]1[F:21].[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][c:12]([NH2:13])[cH:22][cH:23][cH:24]1>CCCCCC.CCCCO.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][N:2]([C:3](=[O:4])[O:5][C:6]([CH3:7])([CH3:8])[CH3:9])[c:10]1[cH:11][c:12]([NH:13][c:14]2[n:15][c:16]([Cl:17])[n:18][cH:19][c:20]2[F:21])[cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "addm5wj1hue8fjv3mcxxd63b",
"inchikey": "ULDJKHWMHJTUFQ-UHFFFAOYSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)c1cccc(Nc2nc(Cl)ncc2F)c1"
},
"children": [
{
"id": "cmisbzwx400x0zfdd4v2x3hog",
"routeId": "cmisbzwx200wwzfddwhnr73s9",
"moleculeId": "nf8mp5y3ms21po8pymsbnf7s",
"parentId": "cmisbzwx300wyzfdd52gf1go4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nf8mp5y3ms21po8pymsbnf7s",
"inchikey": "QCTXBRCQBZFXDX-UHFFFAOYSA-N",
"smiles": "CN(C(=O)OC(C)(C)C)c1cccc(N)c1"
},
"children": []
},
{
"id": "cmisbzwx400x1zfddmrl8vdes",
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"moleculeId": "ppyv33t3nnx361aftkp47umd",
"parentId": "cmisbzwx300wyzfdd52gf1go4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ppyv33t3nnx361aftkp47umd",
"inchikey": "WHPFEQUEHBULBW-UHFFFAOYSA-N",
"smiles": "Fc1cnc(Cl)nc1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzwx300wzzfdd9q7uxgnb",
"routeId": "cmisbzwx200wwzfddwhnr73s9",
"moleculeId": "hwyihmewx1f9aozlj7dfqt1w",
"parentId": "cmisbzwx300wxzfddav42llcm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0442;1807079\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH2:8][O:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:17][cH:16]1>CO.N#N.[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([NH2:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "hwyihmewx1f9aozlj7dfqt1w",
"inchikey": "NFVXWXBDIXHDLF-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc(N)cc1"
},
"children": [
{
"id": "cmisbzwx400x2zfdd97btsae9",
"routeId": "cmisbzwx200wwzfddwhnr73s9",
"moleculeId": "b73zrb72ubmvr9bc0bhljewq",
"parentId": "cmisbzwx300wzzfdd9q7uxgnb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0441;1807078\",\"rsmi\":\"Cl[CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1].[OH:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1>CCCCCC.CCN(C(C)C)C(C)C.CCOC(C)=O.ClCCl.N#N.O.O=C(O)O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "UQXJFPWPXDMNKS-UHFFFAOYSA-N",
"smiles": "COCCOCOCCOc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "BIAAQBNMRITRDV-UHFFFAOYSA-N",
"smiles": "COCCOCCl"
},
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},
{
"id": "cmisbzwx400x4zfddxw8uxw68",
"routeId": "cmisbzwx200wwzfddwhnr73s9",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150374690A1;0378;1807035\",\"rsmi\":\"F[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:13][cH:12]1.[OH:8][CH2:9][CH2:10][OH:11]>CCCCCC.CCOC(C)=O.O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][CH2:9][CH2:10][OH:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "YAPAEYFBLRVUMH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OCCO)cc1"
},
"children": [
{
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"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(F)cc1"
},
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},
{
"id": "cmisbzwx500x6zfddonqfa7gd",
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"molecule": {
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"smiles": "OCCO"
},
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}
]
}
]
}
]
}
]
}
}