Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(F)c(COc2cc(C)cn3c(C(=O)O)c(C)nc23)c1F
InChiKey
SUJSQWICRREKJK-UHFFFAOYSA-N
Route Content Hash
ec23272ebc648b715239933cb50883057c66d2f7bcedc383d893af879558d125
Route Signature
15786ee5dad076d2a673e0b35222e62e0a23250261e92faee88bed8a300a4b91
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00qa047c19ddbwsxc5l8",
"signature": "15786ee5dad076d2a673e0b35222e62e0a23250261e92faee88bed8a300a4b91",
"contentHash": "ec23272ebc648b715239933cb50883057c66d2f7bcedc383d893af879558d125",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00qa047b19dd20ut4c29",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03944",
"moleculeId": "edhe0lis8xt7ki2d60n9ik9c",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "edhe0lis8xt7ki2d60n9ik9c",
"inchikey": "SUJSQWICRREKJK-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(COc2cc(C)cn3c(C(=O)O)c(C)nc23)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00qb047d19ddmtzsvuvq",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "edhe0lis8xt7ki2d60n9ik9c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;3366;1761671\",\"rsmi\":\"CC[O:24][C:22]([c:21]1[n:16]2[cH:15][c:13]([CH3:14])[cH:12][c:11]([O:10][CH2:9][c:8]3[c:6]([F:7])[cH:5][cH:4][c:3]([O:2][CH3:1])[c:25]3[F:26])[c:17]2[n:18][c:19]1[CH3:20])=[O:23]>C1COCCO1.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([F:7])[c:8]([CH2:9][O:10][c:11]2[cH:12][c:13]([CH3:14])[cH:15][n:16]3[c:17]2[n:18][c:19]([CH3:20])[c:21]3[C:22](=[O:23])[OH:24])[c:25]1[F:26]\"}",
"molecule": {
"id": "edhe0lis8xt7ki2d60n9ik9c",
"inchikey": "SUJSQWICRREKJK-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)c(COc2cc(C)cn3c(C(=O)O)c(C)nc23)c1F"
},
"children": [
{
"id": "cmisc00qb047e19ddq94t853u",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "sab9yr5kk1idc775k6dffjbi",
"parentId": "cmisc00qb047d19ddmtzsvuvq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;3361;1761670\",\"rsmi\":\"Br[CH2:13][c:14]1[c:15]([F:16])[c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]1[F:23].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([OH:12])[cH:24][c:25]([CH3:26])[cH:27][n:28]12>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[c:15]([F:16])[c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]3[F:23])[cH:24][c:25]([CH3:26])[cH:27][n:28]12\"}",
"molecule": {
"id": "sab9yr5kk1idc775k6dffjbi",
"inchikey": "HHKFHAHNERHWQS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)ccc(OC)c3F)cc(C)cn12"
},
"children": [
{
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"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "i9wj6uoxuj8bs9fqyqq12a03",
"parentId": "cmisc00qb047e19ddq94t853u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;2772;1761603\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[c:10]3[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:17]3[cH:16][c:14]([CH3:15])[cH:13]2)cc1>CCO.ClCCl.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([OH:12])[cH:13][c:14]([CH3:15])[cH:16][n:17]12\"}",
"molecule": {
"id": "i9wj6uoxuj8bs9fqyqq12a03",
"inchikey": "JOKDNNPJBUXVLM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(O)cc(C)cn12"
},
"children": [
{
"id": "cmisc00qc047h19ddw7r1jsrr",
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"moleculeId": "ptvezh8161ox0tq1e62j6x37",
"parentId": "cmisc00qb047f19ddyvrl3mpq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;2767;1761602\",\"rsmi\":\"Br[c:21]1[cH:20][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:10]2[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:24]2[cH:23]1.CB1OB(C)OB([CH3:22])O1>C1COCCO1.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]([CH3:22])[cH:23][n:24]12\"}",
"molecule": {
"id": "ptvezh8161ox0tq1e62j6x37",
"inchikey": "HGJATWPISYNAIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3ccccc3)cc(C)cn12"
},
"children": [
{
"id": "cmisc00qc047i19dd140jw1du",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "hyr8hw3mb72rkp3nmizyq6q7",
"parentId": "cmisc00qc047h19ddw7r1jsrr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hyr8hw3mb72rkp3nmizyq6q7",
"inchikey": "GBBSAMQTQCPOBF-UHFFFAOYSA-N",
"smiles": "CB1OB(C)OB(C)O1"
},
"children": []
},
{
"id": "cmisc00qc047j19ddq7you996",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "ncymc06jfollrekn83lwli5b",
"parentId": "cmisc00qc047h19ddw7r1jsrr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;2762;1761601\",\"rsmi\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][c:21]([Br:22])[cH:23][n:24]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]([Br:22])[cH:23][n:24]12\"}",
"molecule": {
"id": "ncymc06jfollrekn83lwli5b",
"inchikey": "AFIRIWVJZVHGGT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3ccccc3)cc(Br)cn12"
},
"children": [
{
"id": "cmisc00qc047k19ddgnor667i",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "x4az15810rdumrr9oldipvd2",
"parentId": "cmisc00qc047j19ddq7you996",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RDULEYWUGKOCMR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cl)C(C)=O"
},
"children": []
},
{
"id": "cmisc00qc047l19ddn1ai0zbg",
"routeId": "cmisc00qa047c19ddbwsxc5l8",
"moleculeId": "s9w7jyrdsgeyduenf5wokjuh",
"parentId": "cmisc00qc047j19ddq7you996",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150274719A1;2757;1761600\",\"rsmi\":\"Br[Br:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:7][c:8]1[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>ClCCl.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "ZFNMAJBVWOHSSF-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc00qc047m19ddbxnk5gf9",
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"molecule": {
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"smiles": "BrBr"
},
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},
{
"id": "cmisc00qc047n19ddnnf3zpqx",
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"molecule": {
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"smiles": "Nc1ncccc1OCc1ccccc1"
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}
]
}
]
}
]
}
]
},
{
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]
}
]
}
}